Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-97367.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= 97369. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 19-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=toluene) ---------------------------------------------------------------------- 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=13,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55014231 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31534 -24.91818 -24.90113 -19.32237 -14.56871 Alpha occ. eigenvalues -- -14.50739 -14.50088 -14.48493 -14.46843 -10.40630 Alpha occ. eigenvalues -- -10.40107 -10.39994 -10.39844 -10.37181 -10.37112 Alpha occ. eigenvalues -- -10.36209 -10.36189 -10.36041 -10.35414 -10.34975 Alpha occ. eigenvalues -- -10.34918 -10.34658 -10.34200 -10.34111 -10.33994 Alpha occ. eigenvalues -- -10.33547 -10.33365 -10.33163 -10.33046 -10.32579 Alpha occ. eigenvalues -- -10.30868 -8.10299 -6.03970 -6.03624 -6.03364 Alpha occ. eigenvalues -- -1.27467 -1.26370 -1.11277 -1.07622 -1.02184 Alpha occ. eigenvalues -- -0.94097 -0.93491 -0.91233 -0.91053 -0.87422 Alpha occ. eigenvalues -- -0.85802 -0.84766 -0.83082 -0.80700 -0.79739 Alpha occ. eigenvalues -- -0.78572 -0.76845 -0.76206 -0.70156 -0.68885 Alpha occ. eigenvalues -- -0.67414 -0.66045 -0.65533 -0.64725 -0.63141 Alpha occ. eigenvalues -- -0.62035 -0.61656 -0.58790 -0.58647 -0.56969 Alpha occ. eigenvalues -- -0.56201 -0.55963 -0.54754 -0.54177 -0.52392 Alpha occ. eigenvalues -- -0.51370 -0.50761 -0.50190 -0.49503 -0.48940 Alpha occ. eigenvalues -- -0.48439 -0.48288 -0.47312 -0.46666 -0.46508 Alpha occ. eigenvalues -- -0.45944 -0.45815 -0.45199 -0.44756 -0.44533 Alpha occ. eigenvalues -- -0.43243 -0.43040 -0.42688 -0.42346 -0.40598 Alpha occ. eigenvalues -- -0.40545 -0.39905 -0.39824 -0.38962 -0.38622 Alpha occ. eigenvalues -- -0.38109 -0.37909 -0.37218 -0.36722 -0.36277 Alpha occ. eigenvalues -- -0.35160 -0.34702 -0.32395 -0.32198 -0.30803 Alpha occ. eigenvalues -- -0.30727 -0.30038 -0.29482 -0.29133 -0.28444 Alpha occ. eigenvalues -- -0.27217 -0.26094 -0.25166 Alpha virt. eigenvalues -- -0.06298 -0.03329 -0.01768 -0.01325 0.00258 Alpha virt. eigenvalues -- 0.01056 0.01985 0.03747 0.04465 0.06745 Alpha virt. eigenvalues -- 0.08207 0.09067 0.10190 0.10953 0.11080 Alpha virt. eigenvalues -- 0.12254 0.12855 0.13438 0.13921 0.14650 Alpha virt. eigenvalues -- 0.15274 0.15584 0.16309 0.16332 0.17078 Alpha virt. eigenvalues -- 0.17424 0.18003 0.18154 0.18554 0.18715 Alpha virt. eigenvalues -- 0.18955 0.19627 0.20078 0.21001 0.21823 Alpha virt. eigenvalues -- 0.22826 0.23361 0.23941 0.24179 0.25205 Alpha virt. eigenvalues -- 0.26030 0.26530 0.27606 0.27837 0.28577 Alpha virt. eigenvalues -- 0.29291 0.29900 0.31110 0.31787 0.32491 Alpha virt. eigenvalues -- 0.33175 0.33760 0.34567 0.35147 0.36508 Alpha virt. eigenvalues -- 0.37485 0.38828 0.39294 0.40763 0.41232 Alpha virt. eigenvalues -- 0.44053 0.44502 0.44839 0.46253 0.48168 Alpha virt. eigenvalues -- 0.49349 0.49921 0.50319 0.51113 0.51783 Alpha virt. eigenvalues -- 0.52175 0.52855 0.53199 0.53775 0.54166 Alpha virt. eigenvalues -- 0.54725 0.54927 0.55915 0.56165 0.56451 Alpha virt. eigenvalues -- 0.56954 0.57687 0.58028 0.58383 0.58716 Alpha virt. eigenvalues -- 0.59104 0.59266 0.59848 0.60130 0.60670 Alpha virt. eigenvalues -- 0.60867 0.61156 0.62482 0.62553 0.62907 Alpha virt. eigenvalues -- 0.63715 0.63805 0.65482 0.65879 0.66528 Alpha virt. eigenvalues -- 0.67109 0.67421 0.67999 0.68532 0.69503 Alpha virt. eigenvalues -- 0.69926 0.70662 0.70991 0.71887 0.73180 Alpha virt. eigenvalues -- 0.73545 0.73888 0.75013 0.75653 0.76969 Alpha virt. eigenvalues -- 0.77080 0.78015 0.78717 0.78861 0.79339 Alpha virt. eigenvalues -- 0.79846 0.80174 0.80255 0.80976 0.81541 Alpha virt. eigenvalues -- 0.82136 0.82414 0.82657 0.83137 0.83960 Alpha virt. eigenvalues -- 0.84758 0.84930 0.85207 0.85670 0.86592 Alpha virt. eigenvalues -- 0.86792 0.87705 0.87919 0.88354 0.89080 Alpha virt. eigenvalues -- 0.89261 0.89443 0.90319 0.90568 0.92090 Alpha virt. eigenvalues -- 0.92900 0.93607 0.93945 0.94279 0.95802 Alpha virt. eigenvalues -- 0.96067 0.96398 0.96582 0.98478 0.99124 Alpha virt. eigenvalues -- 1.00363 1.00746 1.01983 1.02325 1.03203 Alpha virt. eigenvalues -- 1.04454 1.04927 1.06061 1.07755 1.10097 Alpha virt. eigenvalues -- 1.11054 1.11555 1.12676 1.13379 1.13996 Alpha virt. eigenvalues -- 1.14568 1.14793 1.16858 1.18034 1.18542 Alpha virt. eigenvalues -- 1.19777 1.20032 1.20635 1.21287 1.21922 Alpha virt. eigenvalues -- 1.23520 1.23828 1.25456 1.26283 1.27267 Alpha virt. eigenvalues -- 1.27973 1.29762 1.31009 1.31203 1.32524 Alpha virt. eigenvalues -- 1.33018 1.33984 1.35086 1.35432 1.36348 Alpha virt. eigenvalues -- 1.36893 1.37233 1.37425 1.37754 1.38214 Alpha virt. eigenvalues -- 1.38667 1.39229 1.40406 1.40989 1.41554 Alpha virt. eigenvalues -- 1.43830 1.43946 1.44651 1.46767 1.47018 Alpha virt. eigenvalues -- 1.47842 1.48774 1.49285 1.50009 1.50992 Alpha virt. eigenvalues -- 1.52525 1.52571 1.52869 1.54684 1.55681 Alpha virt. eigenvalues -- 1.57636 1.58587 1.59238 1.60807 1.63354 Alpha virt. eigenvalues -- 1.64017 1.65954 1.66970 1.68008 1.69680 Alpha virt. eigenvalues -- 1.70277 1.74167 1.74947 1.75246 1.75937 Alpha virt. eigenvalues -- 1.76675 1.77123 1.77424 1.79277 1.79615 Alpha virt. eigenvalues -- 1.80220 1.81055 1.81867 1.82362 1.83251 Alpha virt. eigenvalues -- 1.83604 1.84913 1.85551 1.86000 1.86780 Alpha virt. eigenvalues -- 1.87542 1.88011 1.88850 1.90430 1.91131 Alpha virt. eigenvalues -- 1.91970 1.92608 1.92949 1.93258 1.93660 Alpha virt. eigenvalues -- 1.93938 1.94561 1.95069 1.95715 1.96543 Alpha virt. eigenvalues -- 1.96840 1.97301 1.97802 1.98310 1.99165 Alpha virt. eigenvalues -- 2.00295 2.01527 2.01916 2.03099 2.04246 Alpha virt. eigenvalues -- 2.05524 2.06352 2.06528 2.07215 2.08361 Alpha virt. eigenvalues -- 2.08903 2.10023 2.10519 2.10970 2.11630 Alpha virt. eigenvalues -- 2.13039 2.13196 2.14683 2.16255 2.16627 Alpha virt. eigenvalues -- 2.17872 2.18479 2.20572 2.22377 2.22908 Alpha virt. eigenvalues -- 2.24079 2.24509 2.25061 2.25764 2.26883 Alpha virt. eigenvalues -- 2.27225 2.27909 2.28452 2.29186 2.29519 Alpha virt. eigenvalues -- 2.30224 2.31803 2.32490 2.32905 2.33782 Alpha virt. eigenvalues -- 2.34566 2.35095 2.36146 2.36802 2.37707 Alpha virt. eigenvalues -- 2.39248 2.39718 2.39946 2.40600 2.40962 Alpha virt. eigenvalues -- 2.41579 2.43506 2.43735 2.44075 2.45724 Alpha virt. eigenvalues -- 2.46961 2.48196 2.48339 2.49222 2.50145 Alpha virt. eigenvalues -- 2.50731 2.52050 2.52686 2.52996 2.54067 Alpha virt. eigenvalues -- 2.54698 2.55963 2.57203 2.57908 2.58403 Alpha virt. eigenvalues -- 2.58925 2.59328 2.62053 2.62398 2.62986 Alpha virt. eigenvalues -- 2.63538 2.63993 2.64419 2.65242 2.65632 Alpha virt. eigenvalues -- 2.66311 2.68388 2.68823 2.69416 2.70611 Alpha virt. eigenvalues -- 2.71666 2.72688 2.73882 2.75169 2.75918 Alpha virt. eigenvalues -- 2.76750 2.77288 2.79883 2.81726 2.82055 Alpha virt. eigenvalues -- 2.82620 2.83365 2.84378 2.85820 2.87981 Alpha virt. eigenvalues -- 2.89476 2.90512 2.91517 2.93260 2.95803 Alpha virt. eigenvalues -- 2.96859 2.97398 3.01545 3.02704 3.05049 Alpha virt. eigenvalues -- 3.05387 3.05823 3.07597 3.09121 3.12286 Alpha virt. eigenvalues -- 3.15456 3.16813 3.18520 3.19126 3.21270 Alpha virt. eigenvalues -- 3.22999 3.24936 3.26342 3.29199 3.32719 Alpha virt. eigenvalues -- 3.35489 3.36032 3.37931 3.38967 3.44864 Alpha virt. eigenvalues -- 3.46049 3.47466 3.48050 3.49753 3.50883 Alpha virt. eigenvalues -- 3.51783 3.57173 3.58928 3.78429 3.79313 Alpha virt. eigenvalues -- 3.82788 3.93742 4.04459 4.05250 4.07130 Alpha virt. eigenvalues -- 4.09221 4.10480 4.12186 4.12953 4.13652 Alpha virt. eigenvalues -- 4.17891 4.19266 4.24931 4.25744 4.29948 Alpha virt. eigenvalues -- 4.32635 4.36636 4.40222 4.40784 4.42358 Alpha virt. eigenvalues -- 4.44955 4.47094 4.51772 4.61823 4.63000 Alpha virt. eigenvalues -- 4.68280 4.76591 4.83909 4.89504 5.32391 Alpha virt. eigenvalues -- 5.81976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.302367 -0.000074 0.000000 -0.000383 -0.000027 -0.000000 2 F -0.000074 9.126315 0.000000 0.000021 -0.001252 -0.000005 3 F 0.000000 0.000000 9.092330 0.000000 -0.000000 0.000000 4 O -0.000383 0.000021 0.000000 8.219009 -0.002820 0.004005 5 N -0.000027 -0.001252 -0.000000 -0.002820 6.735855 0.283909 6 N -0.000000 -0.000005 0.000000 0.004005 0.283909 6.783719 7 N -0.000000 0.000024 0.000000 0.000000 -0.078032 -0.065508 8 N -0.084419 -0.000000 0.000000 -0.013992 0.000079 -0.000016 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000185 -0.112754 0.469565 11 C -0.000000 -0.000868 -0.000000 0.000000 0.372351 -0.105596 12 C 0.001381 -0.002369 0.000000 -0.054049 0.261552 -0.053417 13 C 0.000875 0.000527 -0.000033 0.225497 -0.051377 -0.001500 14 C -0.058383 -0.007569 0.000000 -0.048836 0.003639 0.000086 15 C 0.001122 0.000034 -0.000000 -0.006644 -0.000096 0.000000 16 C 0.314160 0.000175 -0.000000 -0.010005 0.000203 -0.000016 17 C 0.314660 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079934 0.000000 0.000000 0.000423 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003674 -0.000000 -0.000000 0.000075 -0.000000 -0.000000 21 C 0.000256 -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 -0.000215 -0.060753 0.003648 -0.052754 -0.004983 -0.000530 27 C 0.000003 0.003009 -0.038961 -0.009487 0.000692 0.000233 28 C -0.000000 -0.000064 0.287674 0.000826 -0.000025 -0.000009 29 C 0.000000 0.002973 -0.043932 -0.000008 0.000026 0.000001 30 C -0.000001 -0.044667 0.003369 -0.000061 0.000007 0.000004 31 C -0.000035 0.266588 0.000135 0.003242 -0.001520 0.000056 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005752 -0.050290 33 H -0.000000 0.006121 -0.000000 -0.000002 -0.048083 0.003386 34 H 0.000928 0.000002 -0.000000 0.286009 -0.000322 0.001106 35 H -0.002084 0.014007 -0.000000 0.003651 0.000051 -0.000003 36 H -0.029686 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000045 -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 0.000072 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000983 0.015390 -0.000071 0.000063 42 H -0.000000 -0.000020 -0.001081 0.000000 0.000000 0.000000 43 H 0.000000 -0.000271 -0.000019 0.000000 0.000000 0.000000 44 H 0.000832 0.009944 -0.000000 0.003628 -0.033943 0.003589 45 H -0.000713 0.000189 -0.000000 -0.004021 -0.031235 0.003157 46 H 0.000116 -0.000004 0.000000 0.012997 -0.000002 -0.000000 47 H 0.002495 -0.000001 -0.000000 0.000256 0.000001 0.000000 48 H -0.000250 0.000005 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084419 -0.000000 -0.000000 -0.000000 0.001381 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000868 -0.002369 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000000 -0.013992 -0.000000 0.000185 0.000000 -0.054049 5 N -0.078032 0.000079 0.000000 -0.112754 0.372351 0.261552 6 N -0.065508 -0.000016 -0.000000 0.469565 -0.105596 -0.053417 7 N 6.736568 0.000000 0.000000 0.457260 0.511653 0.006164 8 N 0.000000 6.950677 -0.000000 -0.000000 -0.000001 -0.008044 9 N 0.000000 -0.000000 6.694774 -0.000000 -0.000000 0.000000 10 C 0.457260 -0.000000 -0.000000 4.683386 -0.123219 0.008618 11 C 0.511653 -0.000001 -0.000000 -0.123219 4.698589 -0.035942 12 C 0.006164 -0.008044 0.000000 0.008618 -0.035942 5.008492 13 C -0.000015 -0.000794 -0.000000 0.000405 -0.004944 0.329559 14 C -0.000000 -0.063695 0.000000 0.000009 0.000073 -0.066318 15 C 0.000000 -0.005813 -0.000000 -0.000000 -0.000000 0.005452 16 C -0.000000 0.413277 0.000000 0.000000 -0.000010 -0.008687 17 C 0.000000 -0.104837 -0.000000 0.000000 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-0.000056 -0.000029 35 H 0.000006 0.001661 0.000068 0.005074 -0.003285 -0.003461 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000105 0.000004 0.000000 42 H -0.005610 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.549819 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.554491 -0.020970 -0.000017 -0.000007 -0.000009 45 H -0.000000 -0.020970 0.544515 -0.000009 0.000001 -0.000002 46 H 0.000000 -0.000017 -0.000009 0.557326 -0.026901 -0.025669 47 H -0.000000 -0.000007 0.000001 -0.026901 0.573267 -0.026412 48 H -0.000001 -0.000009 -0.000002 -0.025669 -0.026412 0.562157 Mulliken charges: 1 1 S 0.313236 2 F -0.311999 3 F -0.302146 4 O -0.571986 5 N -0.297573 6 N -0.275985 7 N -0.495912 8 N -0.511226 9 N -0.492937 10 C 0.207352 11 C 0.287916 12 C -0.054658 13 C 0.222829 14 C -0.140900 15 C -0.318385 16 C 0.061177 17 C -0.362365 18 C 0.259876 19 C 0.252459 20 C 0.069034 21 C -0.127881 22 C -0.089649 23 C 0.052491 24 C -0.084679 25 C -0.118607 26 C -0.015620 27 C -0.149527 28 C 0.350035 29 C -0.151812 30 C -0.147810 31 C 0.310079 32 H 0.134285 33 H 0.150905 34 H 0.338685 35 H 0.139631 36 H 0.173670 37 H 0.124947 38 H 0.143082 39 H 0.144358 40 H 0.140305 41 H 0.157925 42 H 0.140755 43 H 0.141748 44 H 0.149403 45 H 0.157348 46 H 0.137734 47 H 0.127148 48 H 0.133243 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.313236 2 F -0.311999 3 F -0.302146 4 O -0.233302 5 N -0.297573 6 N -0.275985 7 N -0.495912 8 N -0.511226 9 N -0.492937 10 C 0.341638 11 C 0.438822 12 C 0.252092 13 C 0.222829 14 C -0.001269 15 C 0.079740 16 C 0.061177 17 C -0.188695 18 C 0.259876 19 C 0.252459 20 C 0.069034 21 C -0.002935 22 C 0.053433 23 C 0.052491 24 C 0.059679 25 C 0.021698 26 C -0.015620 27 C 0.008398 28 C 0.350035 29 C -0.011056 30 C -0.006062 31 C 0.310079 Electronic spatial extent (au): = 100055.6960 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2721 Y= 0.3651 Z= -2.0502 Tot= 9.5030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.0337 YY= -200.7948 ZZ= -218.4396 XY= -75.2973 XZ= -71.5190 YZ= 2.7603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0557 YY= 3.2946 ZZ= -14.3503 XY= -75.2973 XZ= -71.5190 YZ= 2.7603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -248.7792 YYY= -5185.0221 ZZZ= -3723.3812 XYY= -795.7514 XXY= -1601.3246 XXZ= -1155.0424 XZZ= -823.9981 YZZ= -1440.1872 YYZ= -1101.8805 XYZ= -437.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3565.5011 YYYY= -95585.7322 ZZZZ= -56625.7852 XXXY= -1749.1668 XXXZ= -2280.8384 YYYX= -9535.0991 YYYZ= -25924.4072 ZZZX= -10381.3089 ZZZY= -22425.8336 XXYY= -15268.4665 XXZZ= -10223.4211 YYZZ= -20604.4327 XXYZ= -8020.0300 YYXZ= -3909.1673 ZZXY= -4365.4021 N-N= 3.133271625043D+03 E-N=-1.047010592853D+04 KE= 1.783989381873D+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 0.000435373 -0.000321392 0.000315021 2 9 0.000698354 -0.000313558 -0.000406750 3 9 0.001401333 -0.000551727 -0.000893474 4 8 0.001794831 0.000246713 0.000331580 5 7 0.000020785 0.001382406 -0.001038414 6 7 -0.000029620 0.000929081 -0.000737796 7 7 0.001660994 0.000179384 0.000244618 8 7 0.000965975 -0.000005329 -0.000476697 9 7 0.000499380 -0.000298990 0.000446449 10 6 0.001857716 0.000306130 0.000346138 11 6 -0.002498381 -0.002185258 0.000689640 12 6 -0.001542813 -0.000786172 0.000241213 13 6 -0.001237537 0.000260992 -0.000513171 14 6 -0.000025862 0.000288416 0.000039568 15 6 0.000150996 0.000121812 -0.000105288 16 6 -0.000826468 0.000259224 0.000354375 17 6 -0.000089804 -0.000037724 -0.000042095 18 6 -0.000188507 0.000227316 -0.000133602 19 6 -0.000750551 0.000479268 -0.000758407 20 6 -0.000118323 0.000004367 -0.000111123 21 6 -0.000509223 0.000314210 0.000451410 22 6 -0.000065121 -0.000066341 0.000883007 23 6 -0.000249254 0.000163703 -0.000190395 24 6 0.000910017 -0.000400352 -0.000380780 25 6 0.000215370 -0.000067054 -0.000234173 26 6 -0.000051793 0.000047091 0.000326203 27 6 0.000360231 0.000091291 -0.000185509 28 6 -0.001682932 0.000558548 0.001171357 29 6 0.000332573 -0.000026709 -0.000300864 30 6 -0.000148998 0.000186486 -0.000017985 31 6 -0.000593751 0.000252075 0.000330653 32 1 0.000216863 0.000048878 0.000039330 33 1 -0.000008861 -0.000062570 0.000179831 34 1 -0.000771898 -0.000831911 0.000540798 35 1 0.000192587 -0.000257246 0.000079733 36 1 -0.000185455 0.000136177 0.000047348 37 1 0.000140044 -0.000210051 0.000056874 38 1 -0.000288537 0.000140652 -0.000088007 39 1 -0.000088989 0.000043535 -0.000248924 40 1 0.000215643 -0.000143229 0.000079433 41 1 -0.000059495 -0.000153739 -0.000284214 42 1 -0.000206693 0.000087486 -0.000026139 43 1 0.000100204 -0.000044358 -0.000131345 44 1 0.000353659 -0.000102601 0.000182042 45 1 -0.000256427 0.000157744 -0.000085211 46 1 -0.000036834 -0.000227677 0.000045579 47 1 0.000115652 0.000219347 0.000034816 48 1 -0.000126453 -0.000038342 -0.000066654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498381 RMS 0.000590415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571903 RMS 0.000378339 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=-2.07535521D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03447944 RMS(Int)= 0.00016927 Iteration 2 RMS(Cart)= 0.00038000 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00022 0.00000 -0.00073 -0.00073 3.27716 R2 3.23835 -0.00042 0.00000 -0.00126 -0.00126 3.23709 R3 2.56660 -0.00086 0.00000 -0.00161 -0.00161 2.56499 R4 2.53121 0.00174 0.00000 0.00304 0.00304 2.53426 R5 2.64683 0.00130 0.00000 0.00285 0.00285 2.64968 R6 1.83137 0.00093 0.00000 0.00174 0.00174 1.83310 R7 2.54717 0.00099 0.00000 0.00161 0.00161 2.54878 R8 2.54392 -0.00173 0.00000 -0.00322 -0.00322 2.54070 R9 2.71738 0.00133 0.00000 0.00334 0.00334 2.72072 R10 2.49112 0.00020 0.00000 0.00036 0.00036 2.49148 R11 2.56333 -0.00004 0.00000 0.00012 0.00012 2.56345 R12 2.48332 0.00257 0.00000 0.00412 0.00412 2.48744 R13 2.45687 0.00021 0.00000 0.00033 0.00033 2.45720 R14 2.60013 0.00017 0.00000 0.00038 0.00038 2.60051 R15 2.18950 0.00073 0.00000 0.00057 0.00057 2.19007 R16 2.03510 0.00022 0.00000 0.00062 0.00062 2.03572 R17 2.03633 -0.00009 0.00000 -0.00024 -0.00024 2.03609 R18 2.92365 -0.00007 0.00000 -0.00023 -0.00023 2.92342 R19 2.05484 -0.00037 0.00000 -0.00104 -0.00104 2.05379 R20 2.05564 -0.00017 0.00000 -0.00048 -0.00048 2.05516 R21 2.95115 -0.00043 0.00000 -0.00162 -0.00162 2.94953 R22 2.86662 0.00045 0.00000 0.00146 0.00146 2.86807 R23 2.88938 -0.00001 0.00000 -0.00002 -0.00002 2.88936 R24 2.83258 -0.00009 0.00000 -0.00028 -0.00028 2.83230 R25 2.06074 -0.00032 0.00000 -0.00092 -0.00092 2.05982 R26 2.05591 0.00011 0.00000 0.00031 0.00031 2.05622 R27 2.05753 -0.00021 0.00000 -0.00060 -0.00060 2.05693 R28 2.05704 0.00005 0.00000 0.00013 0.00013 2.05717 R29 2.58322 0.00012 0.00000 0.00023 0.00023 2.58345 R30 2.03334 0.00012 0.00000 0.00032 0.00032 2.03366 R31 2.77040 -0.00009 0.00000 -0.00026 -0.00026 2.77014 R32 2.69879 -0.00043 0.00000 -0.00105 -0.00105 2.69774 R33 2.64111 0.00054 0.00000 0.00118 0.00118 2.64229 R34 2.64014 0.00064 0.00000 0.00139 0.00139 2.64152 R35 2.61006 -0.00008 0.00000 -0.00017 -0.00017 2.60989 R36 2.04337 -0.00018 0.00000 -0.00051 -0.00051 2.04286 R37 2.64153 0.00054 0.00000 0.00119 0.00119 2.64272 R38 2.04157 -0.00004 0.00000 -0.00010 -0.00010 2.04147 R39 2.63946 0.00045 0.00000 0.00098 0.00098 2.64044 R40 2.61238 -0.00017 0.00000 -0.00035 -0.00035 2.61204 R41 2.04165 -0.00000 0.00000 -0.00001 -0.00001 2.04164 R42 2.04076 -0.00004 0.00000 -0.00012 -0.00012 2.04064 R43 2.62798 0.00041 0.00000 0.00087 0.00088 2.62886 R44 2.62573 0.00018 0.00000 0.00041 0.00041 2.62615 R45 2.61305 -0.00002 0.00000 -0.00006 -0.00006 2.61299 R46 2.03738 -0.00005 0.00000 -0.00013 -0.00013 2.03726 R47 2.61276 0.00000 0.00000 -0.00002 -0.00002 2.61274 R48 2.62203 0.00000 0.00000 -0.00001 -0.00001 2.62202 R49 2.04021 0.00003 0.00000 0.00009 0.00009 2.04030 R50 2.60774 0.00027 0.00000 0.00055 0.00055 2.60829 R51 2.04088 -0.00005 0.00000 -0.00015 -0.00015 2.04073 A1 1.56068 0.00009 0.00000 0.00020 0.00020 1.56088 A2 1.86474 -0.00061 0.00000 -0.00383 -0.00383 1.86091 A3 1.91596 -0.00037 0.00000 -0.00195 -0.00195 1.91401 A4 2.11967 0.00083 0.00000 0.00355 0.00355 2.12322 A5 2.24492 -0.00046 0.00000 -0.00163 -0.00163 2.24328 A6 1.78092 0.00135 0.00000 0.00513 0.00513 1.78605 A7 1.78368 0.00057 0.00000 0.00325 0.00325 1.78693 A8 1.95956 -0.00052 0.00000 -0.00189 -0.00189 1.95768 A9 2.01601 -0.00140 0.00000 -0.00579 -0.00579 2.01022 A10 2.11951 0.00071 0.00000 0.00300 0.00299 2.12250 A11 2.14763 0.00068 0.00000 0.00280 0.00280 2.15043 A12 1.92816 -0.00015 0.00000 -0.00063 -0.00064 1.92753 A13 2.13674 -0.00005 0.00000 -0.00045 -0.00045 2.13629 A14 2.21824 0.00019 0.00000 0.00106 0.00106 2.21930 A15 1.97405 -0.00058 0.00000 -0.00247 -0.00247 1.97158 A16 1.88671 0.00001 0.00000 -0.00103 -0.00103 1.88568 A17 1.87851 0.00031 0.00000 0.00219 0.00219 1.88070 A18 1.92570 0.00036 0.00000 0.00203 0.00203 1.92772 A19 1.89643 0.00010 0.00000 0.00079 0.00079 1.89722 A20 1.90079 -0.00020 0.00000 -0.00152 -0.00152 1.89927 A21 1.92038 -0.00017 0.00000 -0.00320 -0.00321 1.91718 A22 1.92719 -0.00021 0.00000 -0.00246 -0.00247 1.92471 A23 1.86251 0.00031 0.00000 0.00412 0.00412 1.86663 A24 1.90328 -0.00003 0.00000 -0.00172 -0.00173 1.90154 A25 1.93791 -0.00011 0.00000 0.00029 0.00030 1.93821 A26 1.91250 0.00021 0.00000 0.00307 0.00307 1.91557 A27 1.93822 0.00026 0.00000 0.00039 0.00038 1.93860 A28 1.91928 -0.00067 0.00000 -0.00525 -0.00525 1.91403 A29 1.87950 0.00022 0.00000 0.00283 0.00284 1.88233 A30 1.91685 0.00023 0.00000 0.00007 0.00007 1.91692 A31 1.91403 -0.00024 0.00000 -0.00020 -0.00021 1.91382 A32 1.89514 0.00019 0.00000 0.00225 0.00226 1.89739 A33 1.91373 0.00023 0.00000 0.00190 0.00190 1.91563 A34 1.93112 -0.00029 0.00000 -0.00249 -0.00249 1.92863 A35 1.92708 0.00011 0.00000 0.00092 0.00091 1.92800 A36 1.90100 -0.00003 0.00000 -0.00071 -0.00071 1.90029 A37 1.89441 -0.00002 0.00000 0.00127 0.00127 1.89568 A38 1.89587 -0.00000 0.00000 -0.00087 -0.00087 1.89500 A39 1.98504 0.00025 0.00000 0.00103 0.00103 1.98607 A40 2.14216 0.00066 0.00000 0.00264 0.00264 2.14480 A41 2.15597 -0.00091 0.00000 -0.00366 -0.00366 2.15231 A42 1.92917 -0.00011 0.00000 -0.00054 -0.00054 1.92862 A43 2.11098 -0.00013 0.00000 -0.00087 -0.00087 2.11011 A44 2.24270 0.00024 0.00000 0.00148 0.00148 2.24417 A45 1.99028 0.00028 0.00000 0.00120 0.00120 1.99148 A46 2.08533 -0.00007 0.00000 -0.00031 -0.00031 2.08501 A47 2.20752 -0.00021 0.00000 -0.00088 -0.00088 2.20664 A48 2.11673 -0.00027 0.00000 -0.00113 -0.00113 2.11560 A49 2.09139 -0.00005 0.00000 -0.00023 -0.00023 2.09116 A50 2.07506 0.00032 0.00000 0.00135 0.00135 2.07642 A51 2.10858 -0.00018 0.00000 -0.00069 -0.00070 2.10789 A52 2.09496 0.00024 0.00000 0.00132 0.00132 2.09628 A53 2.07946 -0.00006 0.00000 -0.00059 -0.00059 2.07887 A54 2.09217 -0.00035 0.00000 -0.00146 -0.00146 2.09071 A55 2.10305 -0.00016 0.00000 -0.00136 -0.00136 2.10169 A56 2.08792 0.00051 0.00000 0.00283 0.00283 2.09075 A57 2.09470 -0.00025 0.00000 -0.00106 -0.00106 2.09364 A58 2.09839 -0.00044 0.00000 -0.00182 -0.00182 2.09657 A59 2.09010 0.00070 0.00000 0.00288 0.00288 2.09298 A60 2.09331 -0.00047 0.00000 -0.00206 -0.00206 2.09125 A61 2.08816 0.00051 0.00000 0.00272 0.00272 2.09088 A62 2.10172 -0.00004 0.00000 -0.00067 -0.00067 2.10105 A63 2.10710 -0.00002 0.00000 -0.00001 -0.00001 2.10708 A64 2.07833 0.00028 0.00000 0.00171 0.00171 2.08004 A65 2.09773 -0.00026 0.00000 -0.00169 -0.00169 2.09604 A66 2.10060 0.00048 0.00000 0.00188 0.00188 2.10248 A67 2.13658 -0.00013 0.00000 -0.00055 -0.00055 2.13603 A68 2.04600 -0.00036 0.00000 -0.00133 -0.00133 2.04467 A69 2.09019 0.00003 0.00000 0.00014 0.00014 2.09033 A70 2.08740 0.00021 0.00000 0.00135 0.00135 2.08875 A71 2.10555 -0.00024 0.00000 -0.00145 -0.00145 2.10409 A72 2.07184 -0.00029 0.00000 -0.00112 -0.00112 2.07072 A73 2.07432 0.00000 0.00000 0.00005 0.00005 2.07437 A74 2.13702 0.00029 0.00000 0.00108 0.00108 2.13810 A75 2.06503 -0.00019 0.00000 -0.00092 -0.00092 2.06411 A76 2.09480 0.00032 0.00000 0.00185 0.00185 2.09665 A77 2.12333 -0.00013 0.00000 -0.00092 -0.00092 2.12241 A78 2.07739 0.00001 0.00000 0.00006 0.00006 2.07745 A79 2.12432 -0.00017 0.00000 -0.00105 -0.00105 2.12327 A80 2.08146 0.00016 0.00000 0.00099 0.00099 2.08245 A81 2.07659 -0.00024 0.00000 -0.00101 -0.00101 2.07557 A82 2.05562 0.00001 0.00000 -0.00001 -0.00001 2.05561 A83 2.15071 0.00023 0.00000 0.00098 0.00098 2.15169 A84 3.13958 0.00004 0.00000 0.00248 0.00248 3.14206 A85 3.14421 -0.00006 0.00000 -0.00343 -0.00343 3.14078 D1 -0.00065 -0.00001 0.00000 -0.00101 -0.00101 -0.00166 D2 3.13545 0.00003 0.00000 0.00239 0.00239 3.13784 D3 0.00628 0.00001 0.00000 0.00072 0.00072 0.00700 D4 -3.10944 -0.00005 0.00000 -0.00180 -0.00180 -3.11124 D5 1.14841 0.00037 0.00000 0.02435 0.02435 1.17276 D6 -0.95341 0.00066 0.00000 0.03014 0.03014 -0.92327 D7 -3.03071 0.00033 0.00000 0.02537 0.02537 -3.00534 D8 0.00644 0.00001 0.00000 0.00043 0.00043 0.00687 D9 3.07641 -0.00003 0.00000 -0.00022 -0.00023 3.07619 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0.00000 -0.00043 -0.00043 0.00989 D29 3.14081 -0.00000 0.00000 -0.00014 -0.00014 3.14067 D30 1.20655 0.00032 0.00000 0.02548 0.02548 1.23204 D31 -2.96044 -0.00006 0.00000 0.01935 0.01935 -2.94109 D32 -0.85144 0.00012 0.00000 0.02222 0.02222 -0.82922 D33 -2.96093 0.00020 0.00000 0.02391 0.02391 -2.93702 D34 -0.84474 -0.00019 0.00000 0.01778 0.01778 -0.82697 D35 1.26426 -0.00001 0.00000 0.02065 0.02065 1.28491 D36 -0.87818 0.00023 0.00000 0.02375 0.02375 -0.85444 D37 1.23800 -0.00015 0.00000 0.01761 0.01761 1.25562 D38 -2.93618 0.00002 0.00000 0.02048 0.02049 -2.91570 D39 -0.96035 -0.00031 0.00000 -0.02654 -0.02654 -0.98689 D40 1.16495 -0.00030 0.00000 -0.02975 -0.02974 1.13521 D41 -3.05618 -0.00031 0.00000 -0.02831 -0.02831 -3.08448 D42 -3.07239 0.00005 0.00000 -0.01993 -0.01993 -3.09233 D43 -0.94709 0.00006 0.00000 -0.02314 -0.02314 -0.97023 D44 1.11497 0.00005 0.00000 -0.02170 -0.02170 1.09327 D45 1.08631 0.00007 0.00000 -0.02112 -0.02112 1.06519 D46 -3.07157 0.00008 0.00000 -0.02433 -0.02433 -3.09590 D47 -1.00951 0.00007 0.00000 -0.02289 -0.02289 -1.03240 D48 0.06410 0.00015 0.00000 0.01885 0.01885 0.08295 D49 -3.07967 0.00013 0.00000 0.01741 0.01742 -3.06225 D50 2.15691 0.00007 0.00000 0.01767 0.01767 2.17458 D51 -0.98687 0.00005 0.00000 0.01624 0.01624 -0.97063 D52 -2.02273 0.00010 0.00000 0.01772 0.01772 -2.00501 D53 1.11669 0.00008 0.00000 0.01628 0.01628 1.13297 D54 1.01117 -0.00016 0.00000 0.00218 0.00218 1.01335 D55 3.10837 -0.00023 0.00000 0.00095 0.00095 3.10931 D56 -1.07535 -0.00035 0.00000 -0.00116 -0.00116 -1.07651 D57 -1.11555 0.00035 0.00000 0.00848 0.00849 -1.10706 D58 0.98165 0.00028 0.00000 0.00725 0.00726 0.98890 D59 3.08112 0.00016 0.00000 0.00515 0.00515 3.08627 D60 3.08635 0.00012 0.00000 0.00580 0.00580 3.09215 D61 -1.09964 0.00005 0.00000 0.00457 0.00457 -1.09507 D62 0.99983 -0.00007 0.00000 0.00246 0.00246 1.00229 D63 2.30278 0.00005 0.00000 0.01124 0.01124 2.31402 D64 -0.84485 0.00010 0.00000 0.01499 0.01499 -0.82987 D65 -1.84243 0.00009 0.00000 0.00832 0.00832 -1.83411 D66 1.29313 0.00014 0.00000 0.01206 0.01207 1.30519 D67 0.25040 0.00006 0.00000 0.00949 0.00949 0.25989 D68 -2.89723 0.00011 0.00000 0.01324 0.01324 -2.88399 D69 -0.01062 -0.00001 0.00000 -0.00034 -0.00034 -0.01096 D70 -3.14018 -0.00001 0.00000 -0.00066 -0.00066 -3.14084 D71 3.10262 0.00005 0.00000 0.00238 0.00238 3.10500 D72 -0.02694 0.00005 0.00000 0.00206 0.00206 -0.02488 D73 2.88011 0.00006 0.00000 0.00484 0.00484 2.88495 D74 -0.26209 0.00006 0.00000 0.00511 0.00511 -0.25698 D75 -0.27411 0.00006 0.00000 0.00518 0.00518 -0.26892 D76 2.86688 0.00007 0.00000 0.00546 0.00546 2.87234 D77 3.13005 0.00002 0.00000 0.00095 0.00095 3.13100 D78 -0.03216 0.00006 0.00000 0.00282 0.00282 -0.02934 D79 -0.01094 0.00001 0.00000 0.00068 0.00068 -0.01026 D80 3.11003 0.00005 0.00000 0.00255 0.00255 3.11258 D81 -3.13320 -0.00003 0.00000 -0.00121 -0.00121 -3.13441 D82 0.00074 -0.00002 0.00000 -0.00093 -0.00093 -0.00019 D83 0.00780 -0.00002 0.00000 -0.00094 -0.00094 0.00685 D84 -3.14145 -0.00002 0.00000 -0.00066 -0.00066 3.14108 D85 0.00616 0.00000 0.00000 0.00019 0.00019 0.00634 D86 3.13793 0.00002 0.00000 0.00070 0.00070 3.13863 D87 -3.11500 -0.00004 0.00000 -0.00169 -0.00169 -3.11669 D88 0.01678 -0.00003 0.00000 -0.00118 -0.00118 0.01560 D89 3.14086 -0.00002 0.00000 -0.00070 -0.00070 3.14017 D90 0.00188 -0.00002 0.00000 -0.00080 -0.00080 0.00108 D91 0.00900 -0.00002 0.00000 -0.00118 -0.00118 0.00782 D92 -3.12998 -0.00003 0.00000 -0.00129 -0.00129 -3.13127 D93 3.13923 0.00001 0.00000 0.00043 0.00043 3.13966 D94 0.00003 0.00002 0.00000 0.00096 0.00096 0.00099 D95 -0.00497 0.00001 0.00000 0.00054 0.00054 -0.00443 D96 3.13901 0.00002 0.00000 0.00107 0.00107 3.14008 D97 0.00007 0.00001 0.00000 0.00034 0.00034 0.00041 D98 -3.13378 -0.00000 0.00000 0.00004 0.00004 -3.13375 D99 3.13925 -0.00000 0.00000 -0.00019 -0.00018 3.13907 D100 0.00540 -0.00001 0.00000 -0.00049 -0.00049 0.00491 D101 3.13456 -0.00002 0.00000 -0.00108 -0.00108 3.13348 D102 -0.01707 0.00009 0.00000 0.00376 0.00376 -0.01330 D103 -0.00496 0.00000 0.00000 0.00028 0.00028 -0.00468 D104 3.12660 0.00011 0.00000 0.00512 0.00513 3.13172 D105 0.03258 0.00004 0.00000 0.00190 0.00190 0.03448 D106 -3.13462 0.00000 0.00000 0.00033 0.00033 -3.13429 D107 -3.11112 0.00001 0.00000 0.00051 0.00051 -3.11061 D108 0.00486 -0.00002 0.00000 -0.00106 -0.00106 0.00380 D109 -3.13947 -0.00001 0.00000 -0.00053 -0.00053 -3.14000 D110 -0.00047 0.00002 0.00000 0.00068 0.00068 0.00022 D111 0.01227 -0.00013 0.00000 -0.00544 -0.00544 0.00683 D112 -3.13192 -0.00010 0.00000 -0.00422 -0.00422 -3.13614 D113 -3.13798 0.00001 0.00000 0.00033 0.00033 -3.13764 D114 -0.00493 0.00004 0.00000 0.00182 0.00182 -0.00311 D115 0.00621 -0.00002 0.00000 -0.00088 -0.00088 0.00533 D116 3.13925 0.00001 0.00000 0.00060 0.00060 3.13986 D117 -0.00627 0.00000 0.00000 0.00012 0.00012 -0.00615 D118 3.12993 0.00002 0.00000 0.00085 0.00085 3.13079 D119 -3.13916 -0.00003 0.00000 -0.00141 -0.00141 -3.14057 D120 -0.00296 -0.00002 0.00000 -0.00067 -0.00067 -0.00363 D121 3.11709 -0.00002 0.00000 -0.00070 -0.00070 3.11639 D122 0.00082 0.00002 0.00000 0.00087 0.00087 0.00169 D123 -0.01925 -0.00003 0.00000 -0.00141 -0.00141 -0.02066 D124 -3.13552 0.00000 0.00000 0.00016 0.00016 -3.13536 Item Value Threshold Converged? Maximum Force 0.002572 0.000002 NO RMS Force 0.000378 0.000001 NO Maximum Displacement 0.146709 0.000006 NO RMS Displacement 0.034470 0.000004 NO Predicted change in Energy=-1.053750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.917255 8.057202 6.691193 2 9 0 -1.707997 11.042039 3.027272 3 9 0 2.321095 9.181632 -0.066785 4 8 0 1.159741 8.319358 4.491195 5 7 0 1.066304 11.277347 4.998288 6 7 0 2.329840 11.072673 5.423410 7 7 0 2.193915 12.983068 4.226730 8 7 0 -0.478163 7.326781 6.504144 9 7 0 3.593839 4.035428 12.022982 10 6 0 2.963819 12.121638 4.937592 11 6 0 1.008035 12.414660 4.283618 12 6 0 0.023049 10.314690 5.238629 13 6 0 0.047903 9.135240 4.237872 14 6 0 -1.271033 8.314419 4.388951 15 6 0 -1.267186 7.093436 3.468640 16 6 0 -1.432542 7.876997 5.813359 17 6 0 -2.176125 7.339213 8.058513 18 6 0 -0.875493 7.018873 7.785182 19 6 0 2.836512 4.542939 11.307427 20 6 0 0.077666 6.389652 8.704108 21 6 0 -0.169166 6.335956 10.079339 22 6 0 0.729316 5.729866 10.935377 23 6 0 1.904475 5.168768 10.425594 24 6 0 2.165469 5.224519 9.054059 25 6 0 1.257601 5.829966 8.205667 26 6 0 0.181062 9.633988 2.810641 27 6 0 1.214814 9.179437 1.998246 28 6 0 1.316876 9.636076 0.697084 29 6 0 0.422901 10.540770 0.154933 30 6 0 -0.608612 11.006591 0.957544 31 6 0 -0.707256 10.547099 2.255321 32 1 0 4.016558 12.273957 5.107936 33 1 0 0.091587 12.775933 3.847144 34 1 0 1.008367 7.904331 5.354798 35 1 0 -2.103168 8.968061 4.127364 36 1 0 -2.731573 7.174356 8.965394 37 1 0 -1.062829 6.786612 10.487885 38 1 0 0.534154 5.694053 11.997298 39 1 0 3.074617 4.791654 8.662496 40 1 0 1.451397 5.869132 7.144061 41 1 0 1.932693 8.477326 2.390577 42 1 0 0.539864 10.872947 -0.865697 43 1 0 -1.331575 11.721336 0.593306 44 1 0 -0.930918 10.833192 5.190859 45 1 0 0.159077 9.922162 6.243701 46 1 0 -0.408354 6.464864 3.695077 47 1 0 -2.176128 6.510343 3.605063 48 1 0 -1.206530 7.402431 2.426570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878102 0.000000 3 F 8.624089 5.409979 0.000000 4 O 4.640109 4.216631 4.781991 0.000000 5 N 5.394813 3.411308 5.623298 3.002594 0.000000 6 N 6.183231 4.695375 5.806750 3.133513 1.348756 7 N 7.514106 4.520090 5.735971 4.784312 2.185473 8 N 2.552973 5.234909 7.379256 2.778471 4.501105 9 N 9.327217 12.574771 13.200975 9.000261 10.400968 10 C 7.360828 5.161465 5.839565 4.232174 2.077757 11 C 6.339697 3.292313 5.576971 4.103365 1.344482 12 C 3.981405 2.900975 5.891710 2.414968 1.439741 13 C 3.996638 2.860877 4.868226 1.402148 2.490782 14 C 2.841923 3.079775 5.788697 2.432928 3.822745 15 C 3.746521 3.997572 5.453031 2.904906 5.028927 16 C 1.734196 4.225594 7.097039 2.943422 4.297785 17 C 1.712993 6.264460 9.467838 4.981410 5.948716 18 C 2.538450 6.286226 8.749234 4.084580 5.447197 19 C 8.171015 11.465245 12.294544 7.970817 9.396335 20 C 3.975185 7.553791 9.474000 4.758496 6.212895 21 C 4.689798 8.616662 10.827885 6.076778 7.194498 22 C 6.060286 9.833505 11.640276 6.958320 8.132474 23 C 6.748176 10.113379 11.241292 6.760025 8.214189 24 C 6.280231 9.228729 9.943478 5.604395 7.368457 25 C 4.968262 7.923147 8.988779 4.472578 6.324384 26 C 5.210039 2.366026 3.614408 2.347409 2.875776 27 C 6.352728 3.615384 2.342694 2.637720 3.663814 28 C 7.506667 4.068950 1.341071 4.019168 4.610522 29 C 7.749029 3.611416 2.345113 4.927552 4.941114 30 C 6.848610 2.343859 3.600404 4.778596 4.382496 31 C 5.546228 1.357334 4.053096 3.667102 3.347036 32 H 8.268342 6.214283 6.262172 4.917380 3.115967 33 H 6.277593 2.630035 5.762685 4.627830 2.126257 34 H 4.149678 4.758279 5.722614 0.970037 3.392299 35 H 2.840004 2.380703 6.100048 3.346604 4.017071 36 H 2.446606 7.160165 10.542241 6.039189 6.855387 37 H 4.412274 8.613109 11.339670 6.576429 7.405105 38 H 6.756585 10.681272 12.684576 7.976539 8.968974 39 H 7.102983 9.679693 9.800002 5.788886 7.715176 40 H 4.906919 7.327257 7.982814 3.623033 5.831074 41 H 6.495675 4.498639 2.585639 2.243882 3.923124 42 H 8.774206 4.498519 2.582942 5.966687 5.901441 43 H 7.288655 2.554864 4.497534 5.742268 5.034960 44 H 3.728627 2.308371 6.398910 3.343612 2.055056 45 H 3.625210 3.884006 6.711552 2.577127 2.051984 46 H 4.219814 4.804744 5.383523 2.555753 5.199324 47 H 3.530756 4.592304 6.390874 3.896895 5.931170 48 H 4.641370 3.722775 4.671885 3.271493 5.176339 6 7 8 9 10 6 N 0.000000 7 N 2.258346 0.000000 8 N 4.804641 6.657342 0.000000 9 N 9.730101 11.949962 7.607350 0.000000 10 C 1.318436 1.356517 6.106716 10.769701 0.000000 11 C 2.201641 1.316297 5.746828 11.695968 2.082939 12 C 2.435153 3.585644 3.283343 9.909950 3.464652 13 C 3.219687 4.405822 2.946737 9.959402 4.232109 14 C 4.652350 5.816224 2.465383 10.012751 5.721005 15 C 5.709120 6.873259 3.145042 10.303288 6.733650 16 C 4.951760 6.460693 1.300293 8.864625 6.173487 17 C 6.417649 8.101414 2.302020 7.741091 7.683148 18 C 5.682027 7.593120 1.376132 6.843597 6.991945 19 C 8.804306 11.035623 6.465940 1.158935 9.900893 20 C 6.145401 8.246124 2.454994 5.377803 7.441249 21 C 7.096421 9.166312 3.722799 4.819791 8.350285 22 C 7.841496 9.987990 4.862507 3.501356 9.045506 23 C 7.749766 9.978625 5.070676 2.586515 8.920918 24 C 6.885459 9.137778 4.232063 3.502668 8.071735 25 C 6.031305 8.238659 2.854560 4.821853 7.292231 26 C 3.676089 4.156107 4.404514 11.307438 4.296052 27 C 4.069321 4.515793 5.157676 11.515899 4.511687 28 C 5.042624 4.942667 6.502072 12.838527 5.183855 29 C 5.628160 5.067627 7.173152 13.900536 5.641741 30 C 5.346291 4.737953 6.657536 13.736871 5.463184 31 C 4.420064 4.270503 5.336237 12.502339 4.811501 32 H 2.094665 2.145084 6.828357 10.764289 1.077255 33 H 3.224203 2.146340 6.089131 12.470225 3.141161 34 H 3.433569 5.335881 1.965790 8.131283 4.667283 35 H 5.075499 5.881758 3.314140 10.914556 6.022945 36 H 7.304822 8.969755 3.340485 7.694969 8.551975 37 H 7.451808 9.391726 4.062488 5.622285 8.688046 38 H 8.681593 10.782684 5.819393 3.480427 9.851729 39 H 7.106165 9.356865 4.869045 3.483437 8.222886 40 H 5.550599 7.724652 2.501487 5.635281 6.800718 41 H 4.011437 4.872515 4.904835 10.736530 4.564156 42 H 6.541924 5.755112 8.241737 14.906256 6.411939 43 H 6.095624 5.217550 7.414744 14.627726 6.122375 44 H 3.277800 3.913578 3.771554 10.647109 4.110136 45 H 2.590129 4.192598 2.685127 8.935957 3.796076 46 H 5.631762 7.038568 2.939154 9.553727 6.701827 47 H 6.665208 7.834534 3.457503 10.501385 7.725369 48 H 5.912499 6.778430 4.142807 11.245949 6.779967 11 12 13 14 15 11 C 0.000000 12 C 2.508410 0.000000 13 C 3.417388 1.547008 0.000000 14 C 4.692251 2.529364 1.560822 0.000000 15 C 5.844334 3.895387 2.547575 1.528982 0.000000 16 C 5.374655 2.896793 2.501411 1.498787 2.477704 17 C 7.081587 4.652051 4.771720 3.903320 4.685457 18 C 6.702473 4.260835 4.232621 3.656403 4.334919 19 C 10.707064 8.835100 8.879425 8.886017 9.208255 20 C 7.530408 5.236263 5.242748 4.913685 5.451060 21 C 8.480968 6.268950 6.481192 6.124455 6.743942 22 C 9.434514 7.346589 7.544368 7.316899 7.848408 23 C 9.540987 7.544858 7.580743 7.511327 7.884351 24 C 8.706026 6.712474 6.555416 6.566602 6.817102 25 C 7.668308 5.517262 5.303924 5.209014 5.514557 26 C 3.253565 2.526549 1.517718 2.518115 2.997464 27 C 3.966403 3.634444 2.525779 3.555722 3.560026 28 C 4.547432 4.770758 3.794509 4.698289 4.563322 29 C 4.571639 5.104405 4.334342 5.074737 5.071603 30 C 3.957142 4.382398 3.833212 4.411478 4.695967 31 C 3.247152 3.080176 2.548356 3.139280 3.703168 32 H 3.122581 4.450160 5.134080 6.644810 7.579119 33 H 1.077452 2.828188 3.661860 4.696317 5.854938 34 H 4.635784 2.606563 1.919675 2.509322 3.064846 35 H 4.645755 2.751203 2.160385 1.090011 2.155690 36 H 7.960181 5.598072 5.824089 4.937282 5.689049 37 H 8.628808 6.417254 6.768489 6.290830 7.028918 38 H 10.241679 8.203117 8.502171 8.246937 8.828426 39 H 9.030812 7.179057 6.899641 7.039726 7.150217 40 H 7.157000 5.043197 4.591644 4.580577 4.732688 41 H 4.465557 3.890250 2.719886 3.779404 3.649191 42 H 5.395508 6.151548 5.413692 6.118557 6.027986 43 H 4.424125 5.039116 4.676934 5.100752 5.448775 44 H 2.661516 1.086821 2.179292 2.665136 4.130966 45 H 3.282560 1.087543 2.157535 2.840801 4.211517 46 H 6.144315 4.170110 2.762916 2.155581 1.088104 47 H 6.742425 4.688067 3.498121 2.165264 1.088478 48 H 5.785790 4.230932 2.803042 2.164906 1.088608 16 17 18 19 20 16 C 0.000000 17 C 2.425457 0.000000 18 C 2.221433 1.367103 0.000000 19 C 7.715280 6.595538 5.684667 0.000000 20 C 3.584599 2.529433 1.465897 4.218869 0.000000 21 C 4.708451 3.019627 2.495682 3.709072 1.398238 22 C 5.959771 4.394080 3.763068 2.446935 2.416305 23 C 6.304197 5.192803 4.257098 1.427580 2.791291 24 C 5.521183 4.930769 3.751960 2.447962 2.416386 25 C 4.141298 3.753659 2.477983 3.710837 1.397833 26 C 3.834978 6.193746 5.718496 10.255027 6.728251 27 C 4.822856 7.184130 6.521200 10.525582 7.351503 28 C 6.068766 8.465652 7.867488 11.867127 8.728535 29 C 6.523507 8.914678 8.503545 12.890990 9.509961 30 C 5.835423 8.144355 7.911369 12.679422 9.044133 31 C 4.507230 6.791550 6.561711 11.425798 7.712802 32 H 7.037299 8.450262 7.662618 9.979721 7.941812 33 H 5.494411 7.241276 7.041813 11.444327 8.023396 34 H 2.483760 4.215498 3.199958 7.076360 3.791877 35 H 2.117248 4.255867 4.322749 9.774224 5.687778 36 H 3.480877 1.076166 2.205019 6.588858 2.928456 37 H 4.814230 2.728853 2.719125 4.572809 2.154104 38 H 6.846476 5.056302 4.635102 2.664928 3.396666 39 H 6.160471 5.867294 4.618826 2.667248 3.396622 40 H 3.757578 4.019487 2.673455 4.583770 2.142854 41 H 4.837421 7.092474 6.254179 9.788080 6.903635 42 H 7.581286 9.975240 9.575742 13.911454 10.578030 43 H 6.483679 8.697447 8.604897 13.553403 9.808054 44 H 3.062388 4.688482 4.613308 9.548467 5.753712 45 H 2.627003 3.926619 3.446098 7.857864 4.305678 46 H 2.744121 4.788431 4.153806 8.495341 5.033116 47 H 2.701340 4.529928 4.407227 9.398067 5.576236 48 H 3.427336 5.715146 5.382511 10.168210 6.487092 21 22 23 24 25 21 C 0.000000 22 C 1.381093 0.000000 23 C 2.404622 1.398466 0.000000 24 C 2.781548 2.420180 1.397260 0.000000 25 C 2.408803 2.782161 2.404933 1.382229 0.000000 26 C 7.989596 9.030731 8.994212 7.896934 6.688485 27 C 8.677836 9.592058 9.358488 8.144300 7.053572 28 C 10.056133 10.973894 10.721287 9.487938 8.418361 29 C 10.794666 11.809177 11.685030 10.511589 9.364973 30 C 10.257440 11.366224 11.403497 10.328670 9.100302 31 C 8.901602 10.030596 10.124275 9.099739 7.843381 32 H 8.803124 9.358962 9.122614 8.288124 7.663733 33 H 8.965576 10.014830 10.219174 9.404084 8.282679 34 H 5.115434 5.995752 5.830891 4.712198 3.534483 35 H 6.789282 8.053442 8.376367 7.517160 6.146134 36 H 2.917142 4.236171 5.258090 5.271693 4.277625 37 H 1.081034 2.128085 3.380265 3.862369 3.392356 38 H 2.141324 1.080299 2.150339 3.397692 3.862423 39 H 3.861921 3.398038 2.149409 1.080390 2.142039 40 H 3.385263 3.861978 3.385890 2.138578 1.079861 41 H 8.253504 9.055952 8.689583 7.418688 6.424916 42 H 11.869323 12.874492 12.723721 11.530346 10.403675 43 H 10.969883 12.128620 12.250798 11.225965 9.967955 44 H 6.686003 7.861285 8.217518 7.481252 6.237864 45 H 5.261249 6.317622 6.567298 5.830229 4.669276 46 H 6.390041 7.365898 7.233871 6.073031 4.850147 47 H 6.780454 7.923652 8.060446 7.084798 5.780914 48 H 7.796047 8.885087 8.868595 7.748373 6.476307 26 27 28 29 30 26 C 0.000000 27 C 1.391131 0.000000 28 C 2.399416 1.382735 0.000000 29 C 2.816651 2.424490 1.382603 0.000000 30 C 2.437538 2.783241 2.377742 1.387513 0.000000 31 C 1.389698 2.372960 2.712042 2.385146 1.380249 32 H 5.192113 5.205381 5.805369 6.360075 6.342252 33 H 3.309707 4.197004 4.613340 4.328758 3.459861 34 H 3.185731 3.596520 4.978796 5.859366 5.619117 35 H 2.719360 3.948015 4.889760 4.963329 4.054264 36 H 7.239766 8.254421 9.529687 9.945233 9.127904 37 H 8.282203 9.109733 10.471018 11.093736 10.432734 38 H 10.002122 10.610949 11.993624 12.796275 12.304680 39 H 8.128042 8.192908 9.487142 10.604837 10.562098 40 H 5.879322 6.123194 7.468030 8.469351 8.301212 41 H 2.140685 1.078070 2.142393 3.396377 3.861217 42 H 3.896052 3.394952 2.139132 1.079680 2.158951 43 H 3.400245 3.862538 3.372443 2.159651 1.079910 44 H 2.887911 4.187104 5.165237 5.222919 4.249106 45 H 3.445204 4.437354 5.673385 6.125795 5.450576 46 H 3.342602 3.589264 4.692650 5.462290 5.306739 47 H 3.993070 4.604825 5.516124 5.907849 5.448184 48 H 2.655705 3.033829 3.787858 4.202921 3.937704 31 32 33 34 35 31 C 0.000000 32 H 5.782203 0.000000 33 H 2.853025 4.152947 0.000000 34 H 4.419767 5.310724 5.181313 0.000000 35 H 2.818949 7.024351 4.404016 3.509952 0.000000 36 H 7.778067 9.296407 8.095948 5.249420 5.197962 37 H 9.057748 9.211676 9.016878 5.646922 6.804208 38 H 10.954418 10.143253 10.806198 7.016624 8.922470 39 H 9.406360 8.337087 9.789525 4.989892 8.051041 40 H 7.102319 7.193584 7.773201 2.745865 5.598103 41 H 3.357318 5.112821 4.897885 3.157421 4.421020 42 H 3.376720 7.052271 5.102272 6.908454 5.961951 43 H 2.128591 7.020670 3.704731 6.535798 4.545926 44 H 2.957914 5.153659 2.573972 3.516522 2.446202 45 H 4.128953 4.658440 3.727204 2.362855 3.241441 46 H 4.338996 7.437848 6.332666 2.614160 3.053729 47 H 4.502753 8.592278 6.667740 3.891758 2.513663 48 H 3.188658 7.629032 5.707684 3.705697 2.479487 36 37 38 39 40 36 H 0.000000 37 H 2.291949 0.000000 38 H 4.695606 2.454051 0.000000 39 H 6.283380 4.942707 4.288260 0.000000 40 H 4.745324 4.283020 4.942256 2.470111 0.000000 41 H 8.165863 8.797617 10.099090 7.363772 5.443338 42 H 11.001465 12.172534 13.866421 11.584195 9.488165 43 H 9.629479 11.060127 13.033040 11.512899 9.214425 44 H 5.556667 6.667135 8.653600 8.037210 5.842287 45 H 4.828448 5.416441 7.149928 6.377543 4.348310 46 H 5.803185 6.831844 8.391027 6.293327 3.963465 47 H 5.429786 6.977750 8.856725 7.490117 5.108287 48 H 6.718183 8.086079 9.876607 8.001947 5.627637 41 42 43 44 45 41 H 0.000000 42 H 4.275780 0.000000 43 H 4.940570 2.520067 0.000000 44 H 4.646714 6.232708 4.699662 0.000000 45 H 4.481052 7.182794 6.114412 1.768202 0.000000 46 H 3.351451 6.413344 6.172829 4.646797 4.332478 47 H 4.714490 6.811507 6.077697 4.769939 4.904702 48 H 3.318345 5.092485 4.693552 4.414450 4.773302 46 47 48 46 H 0.000000 47 H 1.770649 0.000000 48 H 1.767831 1.767707 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2382394 0.0706581 0.0658727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3155375708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3135.2756764441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.011407 -0.008576 0.010250 Rot= 1.000000 0.000277 0.000049 -0.000191 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 197 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2910 2711. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55015772 A.U. after 10 cycles NFock= 10 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 0.000439269 -0.000231491 -0.000228865 2 9 -0.000307787 -0.000532144 -0.000012023 3 9 0.000422123 -0.000207259 -0.000268686 4 8 0.001383031 0.001255797 -0.001785498 5 7 0.001409071 0.000932330 0.000106084 6 7 0.000120562 -0.001018844 0.000576498 7 7 0.000269571 0.000763983 -0.000311409 8 7 -0.000646748 -0.000439696 0.001006420 9 7 -0.000056142 -0.000082081 0.000072288 10 6 -0.001630836 -0.000152237 -0.000408942 11 6 -0.000100920 -0.000191943 0.000310001 12 6 -0.000338032 -0.000090923 0.000061359 13 6 -0.000019650 -0.000016083 -0.000090017 14 6 0.000530803 -0.000107870 -0.000367310 15 6 -0.000181141 -0.000037271 -0.000075902 16 6 -0.001114109 0.000827441 -0.000083834 17 6 0.000236488 -0.000037773 -0.000060514 18 6 0.000022245 -0.000122761 0.000435750 19 6 0.000204540 0.000109408 -0.000089326 20 6 0.000115531 -0.000074907 0.000006795 21 6 -0.000072156 0.000035849 -0.000143477 22 6 0.000216529 -0.000127841 0.000073280 23 6 -0.000290607 0.000049867 -0.000011856 24 6 0.000195516 -0.000130961 0.000146270 25 6 -0.000244948 0.000205376 0.000021106 26 6 0.000010178 -0.000110995 0.000163918 27 6 -0.000123072 -0.000144843 0.000072424 28 6 -0.000621954 0.000312705 0.000498506 29 6 0.000265247 -0.000175933 -0.000191099 30 6 -0.000055673 -0.000009381 0.000140143 31 6 -0.000014648 -0.000021371 -0.000057850 32 1 -0.000127275 -0.000068653 -0.000005630 33 1 0.000262731 0.000194542 0.000083969 34 1 -0.000386831 -0.000883538 0.000499407 35 1 -0.000042863 0.000212096 -0.000200569 36 1 -0.000017319 0.000058322 -0.000069722 37 1 0.000021070 -0.000042477 -0.000007161 38 1 0.000001896 -0.000000413 -0.000045910 39 1 -0.000053500 0.000018719 0.000019559 40 1 0.000050310 -0.000063112 0.000002502 41 1 0.000044316 -0.000054863 0.000036610 42 1 -0.000055194 0.000031016 0.000034494 43 1 0.000028856 0.000006495 -0.000019176 44 1 0.000341128 0.000305740 0.000077244 45 1 -0.000018303 -0.000023064 -0.000030097 46 1 0.000044525 0.000007680 0.000038184 47 1 -0.000038731 -0.000095786 -0.000002369 48 1 -0.000077096 -0.000030852 0.000084429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785498 RMS 0.000401321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001425484 RMS 0.000351972 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.54D-05 DEPred=-1.05D-04 R= 1.46D-01 Trust test= 1.46D-01 RLast= 1.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00221 0.00321 0.00384 0.00677 0.00806 Eigenvalues --- 0.00992 0.01214 0.01323 0.01376 0.01551 Eigenvalues --- 0.01717 0.01727 0.01748 0.01759 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02218 0.02227 0.02227 0.02232 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02293 0.02296 Eigenvalues --- 0.02299 0.02313 0.02318 0.02356 0.02392 Eigenvalues --- 0.02490 0.02547 0.02583 0.04216 0.04469 Eigenvalues --- 0.04731 0.05109 0.05423 0.05630 0.05696 Eigenvalues --- 0.05828 0.06494 0.07219 0.09572 0.12747 Eigenvalues --- 0.15288 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 0.16330 Eigenvalues --- 0.17149 0.17534 0.18285 0.21987 0.22149 Eigenvalues --- 0.22377 0.22849 0.23385 0.23488 0.23625 Eigenvalues --- 0.23809 0.24331 0.24562 0.24821 0.24968 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26503 0.27600 0.29496 0.29816 Eigenvalues --- 0.31136 0.31576 0.33411 0.34357 0.34903 Eigenvalues --- 0.34969 0.35022 0.35057 0.35079 0.35405 Eigenvalues --- 0.35826 0.35950 0.35954 0.35995 0.36004 Eigenvalues --- 0.36041 0.36220 0.36246 0.36296 0.36458 Eigenvalues --- 0.36619 0.39091 0.41264 0.42162 0.42913 Eigenvalues --- 0.43584 0.43813 0.44762 0.46071 0.46106 Eigenvalues --- 0.47155 0.47309 0.47447 0.47820 0.47938 Eigenvalues --- 0.48461 0.48812 0.48934 0.49644 0.52249 Eigenvalues --- 0.52716 0.53580 0.54542 0.56393 0.59247 Eigenvalues --- 0.62368 0.64687 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.94194158D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54528 0.45472 Iteration 1 RMS(Cart)= 0.06334216 RMS(Int)= 0.00064594 Iteration 2 RMS(Cart)= 0.00125633 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27716 -0.00041 0.00033 -0.00176 -0.00143 3.27573 R2 3.23709 0.00010 0.00057 -0.00181 -0.00123 3.23586 R3 2.56499 0.00003 0.00073 -0.00241 -0.00167 2.56332 R4 2.53426 0.00054 -0.00138 0.00510 0.00372 2.53798 R5 2.64968 0.00034 -0.00129 0.00470 0.00341 2.65308 R6 1.83310 0.00088 -0.00079 0.00352 0.00273 1.83583 R7 2.54878 -0.00065 -0.00073 0.00179 0.00106 2.54984 R8 2.54070 0.00012 0.00146 -0.00472 -0.00326 2.53744 R9 2.72072 0.00040 -0.00152 0.00558 0.00406 2.72477 R10 2.49148 -0.00002 -0.00016 0.00051 0.00035 2.49183 R11 2.56345 -0.00007 -0.00005 0.00010 0.00005 2.56349 R12 2.48744 -0.00038 -0.00187 0.00591 0.00404 2.49148 R13 2.45720 0.00072 -0.00015 0.00111 0.00096 2.45816 R14 2.60051 0.00013 -0.00017 0.00073 0.00055 2.60107 R15 2.19007 0.00004 -0.00026 0.00088 0.00062 2.19069 R16 2.03572 -0.00014 -0.00028 0.00073 0.00045 2.03617 R17 2.03609 -0.00019 0.00011 -0.00065 -0.00054 2.03555 R18 2.92342 0.00079 0.00011 0.00118 0.00129 2.92471 R19 2.05379 -0.00016 0.00047 -0.00182 -0.00134 2.05245 R20 2.05516 -0.00002 0.00022 -0.00076 -0.00054 2.05462 R21 2.94953 0.00074 0.00074 -0.00095 -0.00021 2.94931 R22 2.86807 -0.00071 -0.00066 0.00094 0.00028 2.86835 R23 2.88936 0.00010 0.00001 0.00015 0.00016 2.88951 R24 2.83230 0.00111 0.00013 0.00144 0.00156 2.83386 R25 2.05982 0.00021 0.00042 -0.00106 -0.00064 2.05918 R26 2.05622 0.00004 -0.00014 0.00053 0.00039 2.05660 R27 2.05693 0.00008 0.00027 -0.00078 -0.00050 2.05642 R28 2.05717 -0.00009 -0.00006 0.00005 -0.00001 2.05716 R29 2.58345 -0.00029 -0.00011 0.00001 -0.00010 2.58335 R30 2.03366 -0.00006 -0.00015 0.00039 0.00025 2.03391 R31 2.77014 0.00013 0.00012 -0.00019 -0.00007 2.77007 R32 2.69774 0.00007 0.00048 -0.00149 -0.00101 2.69672 R33 2.64229 -0.00004 -0.00054 0.00173 0.00119 2.64348 R34 2.64152 -0.00009 -0.00063 0.00198 0.00135 2.64288 R35 2.60989 0.00015 0.00008 -0.00009 -0.00001 2.60988 R36 2.04286 -0.00004 0.00023 -0.00083 -0.00060 2.04226 R37 2.64272 -0.00017 -0.00054 0.00159 0.00105 2.64377 R38 2.04147 -0.00005 0.00005 -0.00023 -0.00018 2.04129 R39 2.64044 -0.00011 -0.00045 0.00135 0.00090 2.64134 R40 2.61204 0.00017 0.00016 -0.00034 -0.00018 2.61185 R41 2.04164 -0.00006 0.00000 -0.00010 -0.00010 2.04154 R42 2.04064 0.00000 0.00005 -0.00017 -0.00012 2.04052 R43 2.62886 -0.00026 -0.00040 0.00101 0.00061 2.62947 R44 2.62615 -0.00024 -0.00019 0.00033 0.00014 2.62629 R45 2.61299 -0.00017 0.00003 -0.00027 -0.00025 2.61274 R46 2.03726 0.00008 0.00006 -0.00007 -0.00001 2.03724 R47 2.61274 -0.00009 0.00001 -0.00011 -0.00011 2.61264 R48 2.62202 0.00018 0.00000 0.00021 0.00021 2.62223 R49 2.04030 -0.00003 -0.00004 0.00009 0.00005 2.04035 R50 2.60829 -0.00003 -0.00025 0.00080 0.00055 2.60885 R51 2.04073 -0.00001 0.00007 -0.00024 -0.00017 2.04056 A1 1.56088 0.00048 -0.00009 0.00127 0.00118 1.56205 A2 1.86091 0.00009 0.00174 -0.00549 -0.00374 1.85717 A3 1.91401 0.00061 0.00089 -0.00162 -0.00073 1.91328 A4 2.12322 -0.00060 -0.00161 0.00409 0.00248 2.12569 A5 2.24328 -0.00001 0.00074 -0.00242 -0.00168 2.24161 A6 1.78605 -0.00103 -0.00233 0.00535 0.00301 1.78906 A7 1.78693 -0.00082 -0.00148 0.00304 0.00156 1.78849 A8 1.95768 0.00065 0.00086 -0.00127 -0.00041 1.95726 A9 2.01022 0.00114 0.00263 -0.00604 -0.00341 2.00681 A10 2.12250 -0.00062 -0.00136 0.00299 0.00163 2.12414 A11 2.15043 -0.00052 -0.00127 0.00304 0.00177 2.15220 A12 1.92753 0.00010 0.00029 -0.00072 -0.00043 1.92710 A13 2.13629 0.00020 0.00020 0.00006 0.00026 2.13656 A14 2.21930 -0.00031 -0.00048 0.00060 0.00012 2.21942 A15 1.97158 0.00079 0.00112 -0.00167 -0.00055 1.97103 A16 1.88568 -0.00049 0.00047 -0.00200 -0.00154 1.88414 A17 1.88070 -0.00026 -0.00100 0.00125 0.00025 1.88096 A18 1.92772 0.00033 -0.00092 0.00606 0.00514 1.93286 A19 1.89722 -0.00049 -0.00036 -0.00134 -0.00169 1.89553 A20 1.89927 0.00009 0.00069 -0.00249 -0.00179 1.89748 A21 1.91718 -0.00028 0.00146 -0.00447 -0.00301 1.91417 A22 1.92471 0.00117 0.00112 0.00129 0.00242 1.92713 A23 1.86663 -0.00073 -0.00188 0.00221 0.00033 1.86697 A24 1.90154 -0.00045 0.00079 -0.00292 -0.00213 1.89941 A25 1.93821 0.00110 -0.00013 0.00321 0.00307 1.94128 A26 1.91557 -0.00080 -0.00140 0.00081 -0.00059 1.91498 A27 1.93860 -0.00020 -0.00017 0.00224 0.00206 1.94066 A28 1.91403 0.00130 0.00239 -0.00117 0.00121 1.91524 A29 1.88233 -0.00052 -0.00129 0.00023 -0.00106 1.88127 A30 1.91692 -0.00039 -0.00003 0.00136 0.00132 1.91824 A31 1.91382 0.00030 0.00009 -0.00160 -0.00150 1.91232 A32 1.89739 -0.00050 -0.00103 -0.00116 -0.00219 1.89521 A33 1.91563 -0.00008 -0.00086 0.00259 0.00172 1.91735 A34 1.92863 0.00008 0.00113 -0.00351 -0.00237 1.92625 A35 1.92800 0.00001 -0.00042 0.00145 0.00103 1.92903 A36 1.90029 -0.00001 0.00032 -0.00116 -0.00084 1.89945 A37 1.89568 0.00004 -0.00058 0.00207 0.00150 1.89717 A38 1.89500 -0.00004 0.00039 -0.00143 -0.00104 1.89397 A39 1.98607 -0.00080 -0.00047 -0.00006 -0.00053 1.98553 A40 2.14480 -0.00063 -0.00120 0.00255 0.00135 2.14615 A41 2.15231 0.00143 0.00166 -0.00249 -0.00083 2.15148 A42 1.92862 0.00005 0.00025 -0.00087 -0.00063 1.92800 A43 2.11011 -0.00009 0.00040 -0.00153 -0.00113 2.10897 A44 2.24417 0.00004 -0.00067 0.00247 0.00180 2.24597 A45 1.99148 -0.00038 -0.00054 0.00094 0.00040 1.99187 A46 2.08501 0.00015 0.00014 -0.00011 0.00003 2.08504 A47 2.20664 0.00022 0.00040 -0.00083 -0.00043 2.20621 A48 2.11560 0.00003 0.00051 -0.00165 -0.00113 2.11447 A49 2.09116 0.00006 0.00010 -0.00022 -0.00012 2.09104 A50 2.07642 -0.00008 -0.00062 0.00187 0.00125 2.07767 A51 2.10789 0.00004 0.00032 -0.00096 -0.00064 2.10724 A52 2.09628 -0.00001 -0.00060 0.00198 0.00138 2.09766 A53 2.07887 -0.00003 0.00027 -0.00097 -0.00071 2.07817 A54 2.09071 0.00001 0.00066 -0.00219 -0.00153 2.08918 A55 2.10169 -0.00001 0.00062 -0.00207 -0.00145 2.10024 A56 2.09075 0.00000 -0.00128 0.00427 0.00299 2.09373 A57 2.09364 0.00005 0.00048 -0.00148 -0.00100 2.09263 A58 2.09657 -0.00005 0.00083 -0.00285 -0.00203 2.09454 A59 2.09298 0.00000 -0.00131 0.00434 0.00303 2.09601 A60 2.09125 -0.00001 0.00094 -0.00313 -0.00220 2.08906 A61 2.09088 0.00001 -0.00124 0.00412 0.00289 2.09376 A62 2.10105 0.00000 0.00030 -0.00099 -0.00069 2.10036 A63 2.10708 0.00004 0.00001 0.00009 0.00009 2.10718 A64 2.08004 0.00005 -0.00078 0.00278 0.00200 2.08204 A65 2.09604 -0.00010 0.00077 -0.00287 -0.00210 2.09394 A66 2.10248 -0.00026 -0.00085 0.00229 0.00142 2.10391 A67 2.13603 0.00002 0.00025 -0.00078 -0.00054 2.13549 A68 2.04467 0.00024 0.00060 -0.00154 -0.00095 2.04373 A69 2.09033 -0.00010 -0.00006 -0.00010 -0.00016 2.09017 A70 2.08875 0.00004 -0.00061 0.00213 0.00152 2.09027 A71 2.10409 0.00006 0.00066 -0.00202 -0.00135 2.10274 A72 2.07072 -0.00010 0.00051 -0.00193 -0.00142 2.06930 A73 2.07437 0.00002 -0.00002 0.00010 0.00008 2.07445 A74 2.13810 0.00008 -0.00049 0.00183 0.00134 2.13943 A75 2.06411 -0.00007 0.00042 -0.00148 -0.00106 2.06304 A76 2.09665 0.00010 -0.00084 0.00307 0.00222 2.09887 A77 2.12241 -0.00003 0.00042 -0.00156 -0.00114 2.12127 A78 2.07745 -0.00004 -0.00003 0.00004 0.00001 2.07746 A79 2.12327 -0.00001 0.00048 -0.00166 -0.00118 2.12209 A80 2.08245 0.00005 -0.00045 0.00163 0.00118 2.08363 A81 2.07557 -0.00019 0.00046 -0.00188 -0.00142 2.07415 A82 2.05561 0.00030 0.00000 0.00070 0.00070 2.05631 A83 2.15169 -0.00011 -0.00045 0.00129 0.00084 2.15253 A84 3.14206 -0.00016 -0.00113 -0.00117 -0.00230 3.13976 A85 3.14078 0.00016 0.00156 -0.00024 0.00132 3.14210 D1 -0.00166 0.00006 0.00046 0.00111 0.00157 -0.00009 D2 3.13784 -0.00011 -0.00109 -0.00098 -0.00208 3.13577 D3 0.00700 -0.00005 -0.00033 -0.00072 -0.00105 0.00595 D4 -3.11124 -0.00002 0.00082 -0.00362 -0.00280 -3.11404 D5 1.17276 0.00013 -0.01107 0.04860 0.03752 1.21028 D6 -0.92327 0.00012 -0.01370 0.05425 0.04055 -0.88272 D7 -3.00534 0.00086 -0.01154 0.05125 0.03971 -2.96562 D8 0.00687 -0.00006 -0.00019 -0.00092 -0.00111 0.00576 D9 3.07619 -0.00000 0.00010 -0.00033 -0.00023 3.07596 D10 -0.00865 0.00002 -0.00004 0.00099 0.00095 -0.00771 D11 -3.13882 0.00009 -0.00104 0.00568 0.00465 -3.13417 D12 -3.07159 -0.00001 -0.00024 -0.00000 -0.00024 -3.07183 D13 0.08143 0.00006 -0.00123 0.00469 0.00346 0.08489 D14 -1.40213 0.00045 -0.00409 0.02375 0.01966 -1.38247 D15 2.74325 -0.00014 -0.00399 0.01858 0.01459 2.75785 D16 0.69383 0.00015 -0.00452 0.02190 0.01738 0.71121 D17 1.65242 0.00053 -0.00376 0.02458 0.02082 1.67325 D18 -0.48537 -0.00006 -0.00366 0.01941 0.01576 -0.46962 D19 -2.53480 0.00023 -0.00419 0.02273 0.01854 -2.51625 D20 -0.00314 0.00007 0.00036 0.00063 0.00099 -0.00215 D21 3.13052 0.00002 0.00016 -0.00003 0.00014 3.13065 D22 -0.00181 -0.00006 -0.00038 -0.00007 -0.00045 -0.00226 D23 -3.13532 -0.00001 -0.00018 0.00060 0.00042 -3.13491 D24 0.00618 0.00002 0.00023 -0.00053 -0.00030 0.00588 D25 3.13567 -0.00005 0.00129 -0.00551 -0.00422 3.13145 D26 -0.00420 -0.00006 -0.00046 -0.00117 -0.00162 -0.00583 D27 3.13949 0.00012 0.00111 0.00093 0.00203 3.14152 D28 0.00989 0.00002 0.00020 0.00060 0.00080 0.01069 D29 3.14067 0.00000 0.00006 0.00035 0.00041 3.14108 D30 1.23204 -0.00066 -0.01159 0.01045 -0.00114 1.23090 D31 -2.94109 0.00032 -0.00880 0.00745 -0.00135 -2.94244 D32 -0.82922 -0.00026 -0.01010 0.00857 -0.00154 -0.83076 D33 -2.93702 -0.00051 -0.01087 0.01108 0.00021 -2.93682 D34 -0.82697 0.00048 -0.00808 0.00808 -0.00000 -0.82697 D35 1.28491 -0.00011 -0.00939 0.00919 -0.00019 1.28471 D36 -0.85444 -0.00050 -0.01080 0.01083 0.00003 -0.85441 D37 1.25562 0.00049 -0.00801 0.00783 -0.00018 1.25544 D38 -2.91570 -0.00010 -0.00932 0.00895 -0.00037 -2.91606 D39 -0.98689 0.00048 0.01207 0.03207 0.04414 -0.94276 D40 1.13521 0.00073 0.01352 0.03446 0.04798 1.18319 D41 -3.08448 0.00055 0.01287 0.03255 0.04542 -3.03906 D42 -3.09233 0.00038 0.00906 0.03864 0.04770 -3.04463 D43 -0.97023 0.00064 0.01052 0.04102 0.05155 -0.91868 D44 1.09327 0.00046 0.00987 0.03911 0.04898 1.14225 D45 1.06519 -0.00019 0.00961 0.03603 0.04563 1.11082 D46 -3.09590 0.00006 0.01106 0.03842 0.04948 -3.04642 D47 -1.03240 -0.00012 0.01041 0.03651 0.04691 -0.98548 D48 0.08295 -0.00005 -0.00857 -0.00538 -0.01396 0.06900 D49 -3.06225 -0.00026 -0.00792 -0.01472 -0.02264 -3.08490 D50 2.17458 -0.00021 -0.00804 -0.00761 -0.01565 2.15893 D51 -0.97063 -0.00042 -0.00738 -0.01695 -0.02433 -0.99496 D52 -2.00501 -0.00059 -0.00806 -0.00867 -0.01672 -2.02173 D53 1.13297 -0.00080 -0.00740 -0.01801 -0.02541 1.10756 D54 1.01335 0.00059 -0.00099 0.00508 0.00409 1.01744 D55 3.10931 0.00058 -0.00043 0.00309 0.00266 3.11197 D56 -1.07651 0.00058 0.00053 -0.00004 0.00049 -1.07601 D57 -1.10706 -0.00065 -0.00386 0.00416 0.00030 -1.10676 D58 0.98890 -0.00067 -0.00330 0.00217 -0.00113 0.98777 D59 3.08627 -0.00066 -0.00234 -0.00095 -0.00330 3.08297 D60 3.09215 0.00002 -0.00264 0.00574 0.00310 3.09525 D61 -1.09507 0.00000 -0.00208 0.00374 0.00167 -1.09340 D62 1.00229 0.00001 -0.00112 0.00062 -0.00050 1.00179 D63 2.31402 -0.00011 -0.00511 0.01445 0.00934 2.32336 D64 -0.82987 -0.00030 -0.00681 0.01217 0.00535 -0.82451 D65 -1.83411 0.00023 -0.00378 0.01736 0.01358 -1.82053 D66 1.30519 0.00004 -0.00549 0.01508 0.00959 1.31478 D67 0.25989 0.00006 -0.00431 0.01552 0.01120 0.27110 D68 -2.88399 -0.00013 -0.00602 0.01323 0.00721 -2.87678 D69 -0.01096 0.00003 0.00015 0.00024 0.00039 -0.01056 D70 -3.14084 0.00005 0.00030 0.00050 0.00080 -3.14004 D71 3.10500 0.00000 -0.00108 0.00334 0.00226 3.10727 D72 -0.02488 0.00002 -0.00094 0.00361 0.00267 -0.02221 D73 2.88495 0.00006 -0.00220 0.00948 0.00728 2.89222 D74 -0.25698 0.00005 -0.00232 0.00971 0.00739 -0.24959 D75 -0.26892 0.00003 -0.00236 0.00921 0.00685 -0.26207 D76 2.87234 0.00003 -0.00248 0.00944 0.00696 2.87930 D77 3.13100 0.00000 -0.00043 0.00149 0.00106 3.13206 D78 -0.02934 0.00001 -0.00128 0.00447 0.00319 -0.02615 D79 -0.01026 0.00001 -0.00031 0.00126 0.00095 -0.00931 D80 3.11258 0.00002 -0.00116 0.00424 0.00308 3.11566 D81 -3.13441 -0.00000 0.00055 -0.00185 -0.00130 -3.13571 D82 -0.00019 -0.00001 0.00042 -0.00171 -0.00128 -0.00147 D83 0.00685 -0.00001 0.00043 -0.00162 -0.00119 0.00566 D84 3.14108 -0.00002 0.00030 -0.00148 -0.00118 3.13990 D85 0.00634 -0.00000 -0.00008 0.00022 0.00013 0.00647 D86 3.13863 -0.00000 -0.00032 0.00099 0.00067 3.13930 D87 -3.11669 -0.00001 0.00077 -0.00276 -0.00200 -3.11868 D88 0.01560 -0.00001 0.00054 -0.00199 -0.00145 0.01415 D89 3.14017 -0.00001 0.00032 -0.00133 -0.00101 3.13916 D90 0.00108 -0.00001 0.00037 -0.00137 -0.00101 0.00007 D91 0.00782 -0.00001 0.00054 -0.00206 -0.00153 0.00629 D92 -3.13127 -0.00001 0.00059 -0.00211 -0.00152 -3.13279 D93 3.13966 0.00001 -0.00020 0.00098 0.00078 3.14044 D94 0.00099 0.00001 -0.00044 0.00176 0.00132 0.00231 D95 -0.00443 0.00001 -0.00025 0.00102 0.00077 -0.00366 D96 3.14008 0.00001 -0.00048 0.00180 0.00132 3.14140 D97 0.00041 -0.00000 -0.00015 0.00048 0.00033 0.00074 D98 -3.13375 0.00001 -0.00002 0.00032 0.00030 -3.13344 D99 3.13907 -0.00000 0.00008 -0.00029 -0.00021 3.13886 D100 0.00491 0.00001 0.00022 -0.00046 -0.00024 0.00467 D101 3.13348 -0.00002 0.00049 -0.00329 -0.00280 3.13068 D102 -0.01330 -0.00010 -0.00171 0.00208 0.00036 -0.01294 D103 -0.00468 0.00017 -0.00013 0.00557 0.00544 0.00076 D104 3.13172 0.00010 -0.00233 0.01094 0.00861 3.14033 D105 0.03448 -0.00026 -0.00086 -0.00191 -0.00278 0.03170 D106 -3.13429 0.00006 -0.00015 0.00294 0.00278 -3.13151 D107 -3.11061 -0.00046 -0.00023 -0.01095 -0.01118 -3.12179 D108 0.00380 -0.00014 0.00048 -0.00610 -0.00562 -0.00182 D109 -3.14000 -0.00006 0.00024 -0.00262 -0.00238 3.14080 D110 0.00022 -0.00008 -0.00031 -0.00143 -0.00174 -0.00152 D111 0.00683 0.00001 0.00247 -0.00805 -0.00558 0.00125 D112 -3.13614 -0.00001 0.00192 -0.00685 -0.00494 -3.14107 D113 -3.13764 -0.00006 -0.00015 -0.00138 -0.00153 -3.13917 D114 -0.00311 0.00001 -0.00083 0.00302 0.00219 -0.00092 D115 0.00533 -0.00004 0.00040 -0.00257 -0.00217 0.00316 D116 3.13986 0.00004 -0.00027 0.00182 0.00155 3.14140 D117 -0.00615 0.00007 -0.00005 0.00218 0.00213 -0.00402 D118 3.13079 0.00014 -0.00039 0.00495 0.00456 3.13535 D119 -3.14057 -0.00001 0.00064 -0.00230 -0.00165 3.14096 D120 -0.00363 0.00006 0.00031 0.00047 0.00078 -0.00285 D121 3.11639 0.00033 0.00032 0.00698 0.00730 3.12369 D122 0.00169 0.00002 -0.00040 0.00222 0.00182 0.00351 D123 -0.02066 0.00027 0.00064 0.00429 0.00493 -0.01573 D124 -3.13536 -0.00004 -0.00007 -0.00047 -0.00055 -3.13591 Item Value Threshold Converged? Maximum Force 0.001425 0.000002 NO RMS Force 0.000352 0.000001 NO Maximum Displacement 0.241761 0.000006 NO RMS Displacement 0.063402 0.000004 NO Predicted change in Energy=-1.516738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.917156 8.037994 6.650588 2 9 0 -1.737777 11.002528 3.070803 3 9 0 2.276603 9.295653 -0.129407 4 8 0 1.183982 8.274459 4.415388 5 7 0 1.113191 11.213928 5.017535 6 7 0 2.389122 10.982990 5.390789 7 7 0 2.229952 12.946172 4.290585 8 7 0 -0.472168 7.322884 6.493294 9 7 0 3.567166 4.120998 12.085793 10 6 0 3.017517 12.048517 4.934139 11 6 0 1.040112 12.382529 4.360249 12 6 0 0.067908 10.247514 5.246596 13 6 0 0.068345 9.100915 4.207051 14 6 0 -1.251677 8.282310 4.359496 15 6 0 -1.247604 7.052662 3.450658 16 6 0 -1.423910 7.860668 5.788272 17 6 0 -2.184863 7.339972 8.032118 18 6 0 -0.879745 7.025586 7.773935 19 6 0 2.814450 4.615204 11.355678 20 6 0 0.068496 6.411776 8.708182 21 6 0 -0.196462 6.363696 10.080888 22 6 0 0.697841 5.773310 10.952132 23 6 0 1.886015 5.223608 10.458845 24 6 0 2.165586 5.272430 9.090221 25 6 0 1.261155 5.862021 8.227272 26 6 0 0.175374 9.641417 2.792723 27 6 0 1.201393 9.222482 1.951341 28 6 0 1.275892 9.715559 0.661800 29 6 0 0.361368 10.621287 0.157083 30 6 0 -0.665347 11.048224 0.987191 31 6 0 -0.736745 10.552525 2.273691 32 1 0 4.076652 12.185818 5.076867 33 1 0 0.112345 12.771343 3.975078 34 1 0 1.027374 7.808055 5.253072 35 1 0 -2.081148 8.934485 4.087416 36 1 0 -2.748573 7.183182 8.935481 37 1 0 -1.101059 6.804097 10.475474 38 1 0 0.487681 5.741666 12.011223 39 1 0 3.083820 4.847458 8.711573 40 1 0 1.469062 5.895512 7.168208 41 1 0 1.933547 8.517248 2.310246 42 1 0 0.455475 10.982099 -0.856192 43 1 0 -1.405984 11.758586 0.651255 44 1 0 -0.882180 10.773730 5.238544 45 1 0 0.221716 9.820187 6.234454 46 1 0 -0.393524 6.420994 3.687210 47 1 0 -2.160033 6.476110 3.589466 48 1 0 -1.182542 7.350624 2.405650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.795233 0.000000 3 F 8.632797 5.410177 0.000000 4 O 4.676684 4.217458 4.784540 0.000000 5 N 5.384898 3.458681 5.614652 3.001345 0.000000 6 N 6.198120 4.734344 5.773416 3.120883 1.349315 7 N 7.493501 4.583503 5.732783 4.789002 2.185470 8 N 2.552272 5.182180 7.436917 2.822414 4.453251 9 N 9.323666 12.520700 13.328680 9.042451 10.309798 10 C 7.365517 5.213342 5.810914 4.227821 2.080853 11 C 6.307188 3.359128 5.587014 4.110959 1.342757 12 C 3.970363 2.926537 5.889464 2.414431 1.441888 13 C 4.001737 2.858193 4.870236 1.403952 2.492671 14 C 2.842993 3.049034 5.798783 2.436314 3.823611 15 C 3.741368 3.998250 5.501628 2.887231 5.034342 16 C 1.733441 4.165866 7.125441 2.976094 4.274959 17 C 1.712341 6.182948 9.504728 5.030220 5.913747 18 C 2.537306 6.218661 8.807869 4.135032 5.395530 19 C 8.167293 11.408761 12.413825 8.013500 9.306422 20 C 3.973965 7.491173 9.554866 4.810610 6.145968 21 C 4.687474 8.546093 10.906995 6.136328 7.132845 22 C 6.058076 9.766899 11.734560 7.015775 8.061779 23 C 6.744927 10.055394 11.350999 6.806167 8.129517 24 C 6.279683 9.181703 10.059831 5.641789 7.279815 25 C 4.967804 7.874489 9.091482 4.511792 6.242372 26 C 5.197869 2.364339 3.615738 2.349236 2.881333 27 C 6.359904 3.613928 2.343276 2.640186 3.657210 28 C 7.500764 4.067159 1.343039 4.021771 4.609123 29 C 7.719309 3.611304 2.346808 4.931274 4.953832 30 C 6.797514 2.343849 3.601857 4.781875 4.408438 31 C 5.498571 1.356449 4.053996 3.669557 3.374670 32 H 8.282174 6.263549 6.220813 4.909565 3.119325 33 H 6.224213 2.714659 5.797520 4.643733 2.124606 34 H 4.191091 4.755315 5.722290 0.971479 3.415086 35 H 2.841207 2.329851 6.074704 3.347279 4.032962 36 H 2.445375 7.071319 10.577671 6.089919 6.819856 37 H 4.410268 8.535888 11.405260 6.641386 7.357894 38 H 6.752958 10.609450 12.775991 8.037199 8.902167 39 H 7.102035 9.641109 9.929802 5.814716 7.619792 40 H 4.908877 7.290690 8.091247 3.649476 5.747833 41 H 6.526682 4.498187 2.583701 2.247759 3.908258 42 H 8.740374 4.498006 2.586276 5.970896 5.914981 43 H 7.219310 2.556545 4.498546 5.745935 5.070236 44 H 3.690427 2.341687 6.401370 3.345590 2.055268 45 H 3.633442 3.904642 6.707938 2.573758 2.053810 46 H 4.214857 4.814294 5.473555 2.540492 5.197324 47 H 3.518975 4.575562 6.439222 3.885698 5.932984 48 H 4.636902 3.753281 4.709069 3.239283 5.197831 6 7 8 9 10 6 N 0.000000 7 N 2.256073 0.000000 8 N 4.774816 6.616248 0.000000 9 N 9.659079 11.850616 7.605547 0.000000 10 C 1.318620 1.356541 6.077867 10.690830 0.000000 11 C 2.200125 1.318433 5.695338 11.589778 2.085915 12 C 2.439211 3.587638 3.224810 9.826171 3.470077 13 C 3.213945 4.411975 2.946261 9.955697 4.232567 14 C 4.648941 5.820490 2.466014 10.011665 5.721936 15 C 5.695381 6.894370 3.151501 10.312237 6.734281 16 C 4.944300 6.438643 1.300800 8.863112 6.163919 17 C 6.416349 8.057242 2.302519 7.738212 7.670243 18 C 5.659145 7.540377 1.376425 6.841328 6.962969 19 C 8.735531 10.939022 6.463448 1.159263 9.825047 20 C 6.106259 8.178349 2.455232 5.375557 7.396822 21 C 7.072492 9.096377 3.723827 4.818115 8.314798 22 C 7.805750 9.908256 4.863264 3.499764 8.998631 23 C 7.688224 9.889576 5.068883 2.586306 8.853364 24 C 6.807809 9.051352 4.231564 3.501953 7.994633 25 C 5.961734 8.162185 2.853981 4.820481 7.225114 26 C 3.667485 4.169687 4.414650 11.328744 4.296227 27 C 4.042263 4.516178 5.199867 11.590045 4.492423 28 C 5.020856 4.951280 6.541172 12.925041 5.169994 29 C 5.624437 5.097306 7.191788 13.957974 5.649103 30 C 5.359637 4.785120 6.650762 13.750622 5.490216 31 C 4.435385 4.312621 5.320304 12.496621 4.838435 32 H 2.095972 2.146317 6.807801 10.697007 1.077493 33 H 3.222756 2.148109 6.030653 12.351031 3.143612 34 H 3.457389 5.364031 2.005534 8.168905 4.695094 35 H 5.087088 5.892410 3.312752 10.910873 6.034112 36 H 7.307482 8.920360 3.341529 7.693504 8.539907 37 H 7.449734 9.331322 4.064775 5.620007 8.670236 38 H 8.655466 10.702741 5.819716 3.480712 9.811297 39 H 7.011060 9.266250 4.867602 3.485216 8.131953 40 H 5.467007 7.653201 2.502254 5.633257 6.726682 41 H 3.972050 4.860553 4.971102 10.842373 4.530968 42 H 6.539400 5.787544 8.262283 14.975056 6.420999 43 H 6.121075 5.279689 7.394382 14.622368 6.163969 44 H 3.281522 3.911969 3.694705 10.532822 4.114047 45 H 2.600294 4.193259 2.604802 8.826719 3.804310 46 H 5.608664 7.058657 2.948508 9.566256 6.697690 47 H 6.652183 7.850175 3.463833 10.513561 7.724435 48 H 5.904398 6.819696 4.149004 11.255905 6.789989 11 12 13 14 15 11 C 0.000000 12 C 2.507804 0.000000 13 C 3.425900 1.547689 0.000000 14 C 4.697244 2.527900 1.560710 0.000000 15 C 5.870987 3.893976 2.549352 1.529064 0.000000 16 C 5.343958 2.866351 2.503058 1.499615 2.479596 17 C 7.022142 4.613883 4.775877 3.904739 4.685165 18 C 6.635959 4.203132 4.234209 3.657333 4.338983 19 C 10.602625 8.751417 8.874997 8.884122 9.215792 20 C 7.449729 5.166766 5.243248 4.914552 5.457510 21 C 8.395307 6.206796 6.485711 6.126082 6.748298 22 C 9.340871 7.277944 7.547539 7.318371 7.854528 23 C 9.442382 7.464094 7.577754 7.510181 7.891748 24 C 8.613527 6.627607 6.549891 6.566340 6.828160 25 C 7.584178 5.435147 5.298623 5.208821 5.525173 26 C 3.273928 2.529901 1.517868 2.517624 3.026450 27 C 3.976776 3.632380 2.527212 3.563802 3.599119 28 C 4.565835 4.771012 3.795360 4.702740 4.608338 29 C 4.607523 5.111650 4.335854 5.072771 5.115810 30 C 4.008301 4.395603 3.833773 4.400739 4.729927 31 C 3.295430 3.094941 2.548180 3.125638 3.727636 32 H 3.126150 4.455991 5.132224 6.644026 7.572420 33 H 1.077165 2.826383 3.678014 4.707415 5.901508 34 H 4.660806 2.621370 1.919735 2.493486 2.999140 35 H 4.658938 2.772396 2.159243 1.089670 2.154417 36 H 7.894308 5.561526 5.828445 4.938462 5.687989 37 H 8.549824 6.369048 6.777610 6.293884 7.030739 38 H 10.146115 8.138738 8.506791 8.247979 8.832508 39 H 8.938013 7.089599 6.890262 7.038133 7.162499 40 H 7.081669 4.959411 4.583129 4.581276 4.747573 41 H 4.465550 3.885432 2.723512 3.794770 3.683107 42 H 5.432702 6.159045 5.415270 6.116096 6.073706 43 H 4.486572 5.056960 4.677664 5.085210 5.477906 44 H 2.656096 1.086110 2.183068 2.667663 4.144445 45 H 3.278417 1.087258 2.156673 2.837502 4.191374 46 H 6.168322 4.157748 2.768671 2.157057 1.088308 47 H 6.761717 4.683299 3.498097 2.163427 1.088212 48 H 5.837869 4.245771 2.805937 2.165718 1.088603 16 17 18 19 20 16 C 0.000000 17 C 2.425905 0.000000 18 C 2.221786 1.367052 0.000000 19 C 7.713154 6.592689 5.682068 0.000000 20 C 3.585030 2.529079 1.465858 4.216298 0.000000 21 C 4.708939 3.017336 2.495397 3.707817 1.398869 22 C 5.960230 4.392141 3.762700 2.446240 2.416408 23 C 6.302693 5.190381 4.255032 1.427045 2.789254 24 C 5.521442 4.931604 3.752360 2.446480 2.416992 25 C 4.141604 3.754659 2.478477 3.708666 1.398550 26 C 3.834331 6.190205 5.724363 10.273838 6.740524 27 C 4.844460 7.210161 6.562019 10.595778 7.405297 28 C 6.083606 8.481853 7.903492 11.947377 8.781631 29 C 6.520623 8.903173 8.513863 12.942147 9.535568 30 C 5.812599 8.105001 7.892241 12.688509 9.035977 31 C 4.480019 6.751076 6.535475 11.416885 7.693952 32 H 7.033434 8.451172 7.646440 9.916190 7.911468 33 H 5.455500 7.157970 6.959115 11.326837 7.927691 34 H 2.509582 4.273250 3.256395 7.115458 3.847964 35 H 2.116118 4.256043 4.321769 9.769888 5.686520 36 H 3.481184 1.076298 2.206024 6.587799 2.929609 37 H 4.815645 2.726129 2.719623 4.571348 2.155248 38 H 6.846128 5.052757 4.633887 2.666929 3.396298 39 H 6.159931 5.867990 4.618794 2.667919 3.396952 40 H 3.759701 4.022931 2.675979 4.580847 2.144675 41 H 4.878553 7.147524 6.323888 9.890489 6.988921 42 H 7.577883 9.961853 9.587278 13.972540 10.607302 43 H 6.448490 8.637589 8.568009 13.543435 9.781438 44 H 3.013570 4.614296 4.525130 9.434609 5.654097 45 H 2.597475 3.895470 3.375354 7.748616 4.214270 46 H 2.747512 4.788699 4.159719 8.506314 5.042193 47 H 2.700672 4.525929 4.410311 9.408640 5.583166 48 H 3.429364 5.715059 5.386633 10.176516 6.493724 21 22 23 24 25 21 C 0.000000 22 C 1.381087 0.000000 23 C 2.404031 1.399022 0.000000 24 C 2.784160 2.423193 1.397738 0.000000 25 C 2.410854 2.783892 2.403734 1.382134 0.000000 26 C 7.999942 9.044954 9.011812 7.918806 6.707986 27 C 8.730188 9.652181 9.425355 8.215607 7.119240 28 C 10.105544 11.034782 10.794997 9.569286 8.490367 29 C 10.812962 11.838462 11.729696 10.567234 9.412129 30 C 10.240116 11.357070 11.408235 10.345679 9.111909 31 C 8.876402 10.010708 10.113010 9.097693 7.838211 32 H 8.786173 9.330347 9.068459 8.219131 7.605424 33 H 8.856309 9.899220 10.107099 9.306674 8.193879 34 H 5.185726 6.060368 5.875092 4.737999 3.561961 35 H 6.788424 8.052337 8.372819 7.514882 6.144057 36 H 2.914925 4.234666 5.257374 5.274834 4.280765 37 H 1.080716 2.127385 3.379473 3.864699 3.394403 38 H 2.140366 1.080205 2.152580 3.401147 3.864069 39 H 3.864485 3.401500 2.151553 1.080338 2.141493 40 H 3.387752 3.863650 3.384316 2.137173 1.079797 41 H 8.340120 9.150867 8.789197 7.520023 6.520240 42 H 11.890096 12.908398 12.776412 11.595513 10.458185 43 H 10.930954 12.097838 12.236503 11.226864 9.963892 44 H 6.585355 7.755370 8.106683 7.374862 6.136063 45 H 5.188184 6.233811 6.460953 5.711053 4.551794 46 H 6.396971 7.374935 7.244658 6.087756 4.864420 47 H 6.782832 7.929075 8.070170 7.100573 5.795764 48 H 7.801004 8.891913 8.876609 7.759661 6.486823 26 27 28 29 30 26 C 0.000000 27 C 1.391454 0.000000 28 C 2.399472 1.382603 0.000000 29 C 2.818037 2.425213 1.382547 0.000000 30 C 2.438414 2.783458 2.377033 1.387624 0.000000 31 C 1.389775 2.372615 2.710980 2.385500 1.380542 32 H 5.187606 5.178551 5.782668 6.360452 6.364442 33 H 3.346397 4.227996 4.655048 4.388831 3.535734 34 H 3.184406 3.596153 4.977963 5.858920 5.617983 35 H 2.695900 3.926936 4.859489 4.925312 4.010458 36 H 7.233662 8.278839 9.542696 9.927364 9.080401 37 H 8.288808 9.154819 10.508791 11.098595 10.403363 38 H 10.014307 10.668959 12.050830 12.819800 12.288950 39 H 8.153153 8.269529 9.579450 10.673713 10.591120 40 H 5.903415 6.193229 7.547412 8.527357 8.325330 41 H 2.141895 1.078062 2.141456 3.396298 3.861420 42 H 3.897494 3.396304 2.140445 1.079707 2.158397 43 H 3.401320 3.862701 3.371428 2.158978 1.079819 44 H 2.895272 4.189672 5.169487 5.233632 4.265720 45 H 3.446683 4.434194 5.672452 6.131533 5.461568 46 H 3.390410 3.661330 4.774328 5.538422 5.364256 47 H 4.013489 4.639525 5.556153 5.943165 5.469016 48 H 2.691002 3.064864 3.831165 4.258750 3.993965 31 32 33 34 35 31 C 0.000000 32 H 5.804673 0.000000 33 H 2.922126 4.156021 0.000000 34 H 4.418251 5.337973 5.206225 0.000000 35 H 2.777601 7.033397 4.421030 3.505782 0.000000 36 H 7.731711 9.300482 8.001124 5.311156 5.197716 37 H 9.025113 9.215019 8.907049 5.728144 6.804881 38 H 10.929918 10.123888 10.683485 7.087583 8.920745 39 H 9.412271 8.249141 9.698041 4.995532 8.047578 40 H 7.107015 7.123285 7.701546 2.742381 5.597377 41 H 3.357700 5.070059 4.917903 3.159799 4.410238 42 H 3.376698 7.054292 5.163361 6.908308 5.921692 43 H 2.129498 7.058885 3.791939 6.534879 4.498732 44 H 2.976649 5.158503 2.564349 3.527299 2.479000 45 H 4.140363 4.668699 3.718342 2.379259 3.270691 46 H 4.380113 7.426090 6.376967 2.528797 3.053830 47 H 4.513776 8.585416 6.703906 3.834218 2.509539 48 H 3.235478 7.627163 5.789994 3.633288 2.478799 36 37 38 39 40 36 H 0.000000 37 H 2.286829 0.000000 38 H 4.691641 2.451811 0.000000 39 H 6.286697 4.944997 4.292695 0.000000 40 H 4.750767 4.285913 4.943841 2.467354 0.000000 41 H 8.221661 8.877762 10.193298 7.467762 5.539769 42 H 10.980644 12.177238 13.893650 11.665511 9.554670 43 H 9.558517 11.007053 12.993774 11.527825 9.225627 44 H 5.481131 6.575053 8.547945 7.931695 5.748822 45 H 4.803327 5.369616 7.076449 6.249463 4.222658 46 H 5.802718 6.835781 8.398047 6.309688 3.982802 47 H 5.424593 6.974676 8.858657 7.509094 5.129798 48 H 6.717081 8.088720 9.881570 8.014509 5.641836 41 42 43 44 45 41 H 0.000000 42 H 4.276274 0.000000 43 H 4.940748 2.518006 0.000000 44 H 4.647039 6.243280 4.720968 0.000000 45 H 4.475201 7.189015 6.130164 1.766258 0.000000 46 H 3.421340 6.493610 6.223502 4.646691 4.292026 47 H 4.749742 6.848991 6.091487 4.777228 4.883804 48 H 3.328682 5.148817 4.749521 4.453444 4.767643 46 47 48 46 H 0.000000 47 H 1.770070 0.000000 48 H 1.768943 1.766829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399684 0.0708621 0.0656971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1729468473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3135.1331078836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-97369.chk" B after Tr= 0.026117 0.001007 0.002205 Rot= 1.000000 0.000194 0.000476 -0.000585 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2409 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2409 1649. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55004141 A.U. after 11 cycles NFock= 11 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 -0.000024575 0.000232238 -0.000435543 2 9 0.000084829 0.000673332 0.000606159 3 9 -0.000750315 0.000239370 0.000476331 4 8 -0.000669493 -0.000457706 0.000161322 5 7 0.001764972 -0.000146818 0.000505051 6 7 0.000170063 -0.002273330 0.001157506 7 7 -0.001132629 0.000885571 -0.000601826 8 7 -0.000809636 -0.000636987 -0.000201779 9 7 -0.000446183 0.000254008 -0.000457932 10 6 -0.003920876 -0.000217151 -0.000662975 11 6 0.002247039 0.001353423 -0.000153049 12 6 0.001839689 0.000530280 -0.000084929 13 6 -0.000054685 -0.000042206 0.000270786 14 6 0.000304971 -0.000127984 0.000143527 15 6 -0.000050051 0.000029786 0.000194035 16 6 -0.000480291 -0.000349121 -0.000026267 17 6 0.000137281 0.000054982 -0.000122716 18 6 0.000530303 -0.000415649 0.000131073 19 6 0.000781667 -0.000469779 0.000886485 20 6 0.000295246 -0.000100668 0.000084562 21 6 0.000460318 -0.000296709 -0.000713799 22 6 0.000414294 -0.000100677 -0.000772088 23 6 -0.000020393 -0.000025234 0.000063043 24 6 -0.000714910 0.000228918 0.000611474 25 6 -0.000578533 0.000329499 0.000294444 26 6 0.000063388 -0.000946074 -0.000328238 27 6 -0.000194158 -0.000020658 0.000280793 28 6 0.000711512 -0.000026135 -0.000429561 29 6 -0.000011459 -0.000163684 0.000032011 30 6 0.000055871 -0.000263501 0.000209356 31 6 0.000208381 0.000181522 -0.000052031 32 1 -0.000363057 -0.000123183 -0.000040977 33 1 -0.000053836 0.000205049 -0.000484012 34 1 0.000375567 0.001100197 -0.000124751 35 1 0.000054022 0.000016493 0.000149349 36 1 0.000147795 -0.000006942 -0.000124044 37 1 -0.000143762 0.000160133 -0.000077469 38 1 0.000307733 -0.000140915 0.000035652 39 1 0.000012991 -0.000015053 0.000287746 40 1 -0.000186423 0.000107976 0.000018613 41 1 0.000113456 0.000081599 0.000218228 42 1 0.000127264 -0.000041743 0.000080226 43 1 -0.000065322 0.000046594 0.000104044 44 1 -0.000618641 0.000508547 -0.000642917 45 1 0.000218075 0.000209537 -0.000231817 46 1 -0.000181577 0.000079292 -0.000203313 47 1 -0.000203234 -0.000227901 -0.000062702 48 1 0.000247312 0.000127461 0.000032917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920876 RMS 0.000615906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841569 RMS 0.000552315 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.16D-04 DEPred=-1.52D-04 R=-7.67D-01 Trust test=-7.67D-01 RLast= 1.77D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00221 0.00369 0.00381 0.00658 0.00831 Eigenvalues --- 0.01197 0.01243 0.01307 0.01500 0.01697 Eigenvalues --- 0.01720 0.01732 0.01757 0.01790 0.01846 Eigenvalues --- 0.02049 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02223 0.02227 0.02227 0.02240 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02317 0.02318 0.02392 0.02485 Eigenvalues --- 0.02540 0.02576 0.02689 0.04263 0.04529 Eigenvalues --- 0.05064 0.05157 0.05450 0.05623 0.05690 Eigenvalues --- 0.05907 0.06635 0.07188 0.09560 0.12710 Eigenvalues --- 0.15089 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 0.16037 0.16767 Eigenvalues --- 0.17295 0.17901 0.19045 0.21984 0.22298 Eigenvalues --- 0.22372 0.22737 0.23348 0.23495 0.23693 Eigenvalues --- 0.23748 0.24519 0.24674 0.24946 0.24988 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26432 0.26602 0.28066 0.29505 0.29841 Eigenvalues --- 0.31137 0.32233 0.33397 0.34461 0.34903 Eigenvalues --- 0.34978 0.35022 0.35056 0.35204 0.35662 Eigenvalues --- 0.35845 0.35950 0.35960 0.35996 0.36003 Eigenvalues --- 0.36045 0.36221 0.36274 0.36324 0.36464 Eigenvalues --- 0.36937 0.39357 0.41354 0.42150 0.42927 Eigenvalues --- 0.43612 0.43821 0.44616 0.46074 0.46542 Eigenvalues --- 0.47133 0.47316 0.47471 0.47824 0.47942 Eigenvalues --- 0.48471 0.48838 0.49063 0.49644 0.52403 Eigenvalues --- 0.52646 0.53575 0.54500 0.56412 0.60210 Eigenvalues --- 0.63295 0.65440 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.30283444D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36422 0.32284 0.31294 Iteration 1 RMS(Cart)= 0.06401467 RMS(Int)= 0.00036110 Iteration 2 RMS(Cart)= 0.00107261 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27573 -0.00043 0.00113 -0.00167 -0.00053 3.27520 R2 3.23586 0.00044 0.00118 -0.00066 0.00051 3.23637 R3 2.56332 0.00052 0.00157 -0.00114 0.00042 2.56374 R4 2.53798 -0.00091 -0.00332 0.00278 -0.00054 2.53743 R5 2.65308 -0.00061 -0.00306 0.00257 -0.00049 2.65260 R6 1.83583 -0.00070 -0.00228 0.00207 -0.00021 1.83562 R7 2.54984 -0.00189 -0.00117 -0.00010 -0.00128 2.54856 R8 2.53744 0.00149 0.00308 -0.00197 0.00111 2.53855 R9 2.72477 -0.00110 -0.00362 0.00274 -0.00088 2.72389 R10 2.49183 -0.00004 -0.00033 0.00026 -0.00007 2.49176 R11 2.56349 -0.00006 -0.00007 -0.00005 -0.00011 2.56338 R12 2.49148 -0.00284 -0.00386 0.00211 -0.00174 2.48973 R13 2.45816 0.00004 -0.00071 0.00091 0.00020 2.45836 R14 2.60107 -0.00021 -0.00047 0.00037 -0.00010 2.60097 R15 2.19069 -0.00069 -0.00057 0.00038 -0.00019 2.19049 R16 2.03617 -0.00038 -0.00048 0.00006 -0.00042 2.03575 R17 2.03555 0.00029 0.00042 -0.00027 0.00015 2.03570 R18 2.92471 -0.00015 -0.00075 0.00114 0.00040 2.92511 R19 2.05245 0.00079 0.00118 -0.00054 0.00064 2.05309 R20 2.05462 -0.00026 0.00049 -0.00067 -0.00018 2.05444 R21 2.94931 0.00078 0.00064 0.00084 0.00148 2.95079 R22 2.86835 -0.00118 -0.00064 -0.00100 -0.00164 2.86672 R23 2.88951 0.00001 -0.00009 0.00017 0.00008 2.88959 R24 2.83386 -0.00012 -0.00091 0.00147 0.00056 2.83442 R25 2.05918 -0.00007 0.00070 -0.00056 0.00014 2.05932 R26 2.05660 -0.00023 -0.00034 0.00015 -0.00019 2.05641 R27 2.05642 0.00028 0.00051 -0.00018 0.00033 2.05675 R28 2.05716 0.00002 -0.00004 -0.00001 -0.00005 2.05711 R29 2.58335 0.00008 -0.00001 -0.00008 -0.00010 2.58326 R30 2.03391 -0.00018 -0.00026 0.00006 -0.00020 2.03371 R31 2.77007 0.00031 0.00013 0.00021 0.00033 2.77040 R32 2.69672 0.00058 0.00097 -0.00045 0.00052 2.69725 R33 2.64348 -0.00064 -0.00113 0.00062 -0.00051 2.64297 R34 2.64288 -0.00089 -0.00129 0.00060 -0.00070 2.64218 R35 2.60988 0.00031 0.00006 0.00019 0.00025 2.61012 R36 2.04226 0.00016 0.00054 -0.00039 0.00015 2.04241 R37 2.64377 -0.00085 -0.00104 0.00034 -0.00070 2.64307 R38 2.04129 -0.00002 0.00015 -0.00018 -0.00003 2.04126 R39 2.64134 -0.00062 -0.00088 0.00037 -0.00051 2.64083 R40 2.61185 0.00043 0.00022 0.00012 0.00035 2.61220 R41 2.04154 -0.00008 0.00007 -0.00016 -0.00010 2.04145 R42 2.04052 -0.00005 0.00011 -0.00014 -0.00003 2.04049 R43 2.62947 -0.00056 -0.00066 0.00013 -0.00053 2.62894 R44 2.62629 -0.00024 -0.00022 -0.00007 -0.00029 2.62600 R45 2.61274 -0.00013 0.00018 -0.00031 -0.00014 2.61260 R46 2.03724 0.00010 0.00005 0.00008 0.00013 2.03737 R47 2.61264 -0.00010 0.00007 -0.00015 -0.00008 2.61256 R48 2.62223 0.00014 -0.00013 0.00030 0.00017 2.62240 R49 2.04035 -0.00008 -0.00006 -0.00002 -0.00008 2.04027 R50 2.60885 -0.00038 -0.00053 0.00025 -0.00028 2.60857 R51 2.04056 0.00004 0.00016 -0.00011 0.00004 2.04061 A1 1.56205 -0.00028 -0.00081 0.00081 0.00000 1.56205 A2 1.85717 -0.00033 0.00358 -0.00371 -0.00014 1.85703 A3 1.91328 0.00131 0.00107 0.00108 0.00215 1.91543 A4 2.12569 -0.00060 -0.00269 0.00121 -0.00148 2.12421 A5 2.24161 -0.00071 0.00158 -0.00228 -0.00070 2.24091 A6 1.78906 -0.00274 -0.00352 -0.00085 -0.00437 1.78469 A7 1.78849 -0.00169 -0.00201 -0.00111 -0.00312 1.78538 A8 1.95726 0.00043 0.00085 0.00031 0.00116 1.95843 A9 2.00681 0.00281 0.00398 0.00085 0.00483 2.01165 A10 2.12414 -0.00148 -0.00197 -0.00064 -0.00261 2.12152 A11 2.15220 -0.00133 -0.00200 -0.00022 -0.00222 2.14998 A12 1.92710 0.00031 0.00047 0.00003 0.00050 1.92760 A13 2.13656 0.00016 -0.00003 0.00070 0.00067 2.13723 A14 2.21942 -0.00047 -0.00041 -0.00075 -0.00116 2.21826 A15 1.97103 -0.00005 0.00112 -0.00055 0.00057 1.97160 A16 1.88414 -0.00023 0.00130 -0.00335 -0.00205 1.88210 A17 1.88096 0.00009 -0.00085 0.00120 0.00036 1.88131 A18 1.93286 -0.00039 -0.00390 0.00289 -0.00101 1.93185 A19 1.89553 0.00036 0.00083 0.00006 0.00089 1.89642 A20 1.89748 0.00024 0.00162 -0.00030 0.00132 1.89880 A21 1.91417 0.00022 0.00292 -0.00110 0.00181 1.91597 A22 1.92713 -0.00034 -0.00076 0.00362 0.00286 1.92998 A23 1.86697 0.00034 -0.00150 -0.00072 -0.00222 1.86475 A24 1.89941 0.00134 0.00190 0.00095 0.00284 1.90225 A25 1.94128 -0.00138 -0.00205 -0.00059 -0.00263 1.93865 A26 1.91498 -0.00022 -0.00059 -0.00213 -0.00272 1.91226 A27 1.94066 -0.00021 -0.00143 0.00143 -0.00001 1.94066 A28 1.91524 0.00147 0.00087 0.00495 0.00582 1.92106 A29 1.88127 -0.00055 -0.00021 -0.00261 -0.00283 1.87844 A30 1.91824 -0.00117 -0.00086 -0.00048 -0.00135 1.91689 A31 1.91232 0.00026 0.00102 -0.00242 -0.00141 1.91091 A32 1.89521 0.00022 0.00068 -0.00096 -0.00028 1.89493 A33 1.91735 0.00019 -0.00169 0.00170 0.00002 1.91736 A34 1.92625 0.00024 0.00229 -0.00139 0.00090 1.92715 A35 1.92903 -0.00029 -0.00094 0.00025 -0.00068 1.92834 A36 1.89945 -0.00012 0.00075 -0.00070 0.00005 1.89951 A37 1.89717 -0.00009 -0.00135 0.00079 -0.00055 1.89662 A38 1.89397 0.00007 0.00093 -0.00067 0.00026 1.89423 A39 1.98553 0.00009 0.00002 -0.00059 -0.00058 1.98496 A40 2.14615 0.00032 -0.00168 0.00132 -0.00038 2.14577 A41 2.15148 -0.00042 0.00167 -0.00079 0.00087 2.15235 A42 1.92800 0.00040 0.00057 -0.00004 0.00053 1.92853 A43 2.10897 -0.00013 0.00099 -0.00112 -0.00013 2.10884 A44 2.24597 -0.00027 -0.00161 0.00118 -0.00043 2.24555 A45 1.99187 -0.00063 -0.00063 -0.00050 -0.00113 1.99075 A46 2.08504 0.00051 0.00008 0.00065 0.00073 2.08577 A47 2.20621 0.00012 0.00055 -0.00016 0.00039 2.20660 A48 2.11447 0.00015 0.00107 -0.00078 0.00029 2.11476 A49 2.09104 0.00035 0.00015 0.00032 0.00046 2.09151 A50 2.07767 -0.00050 -0.00122 0.00046 -0.00076 2.07691 A51 2.10724 0.00029 0.00063 -0.00020 0.00043 2.10767 A52 2.09766 -0.00030 -0.00129 0.00072 -0.00057 2.09709 A53 2.07817 0.00001 0.00063 -0.00051 0.00013 2.07830 A54 2.08918 0.00035 0.00143 -0.00090 0.00053 2.08972 A55 2.10024 0.00017 0.00135 -0.00083 0.00052 2.10076 A56 2.09373 -0.00052 -0.00278 0.00173 -0.00106 2.09268 A57 2.09263 0.00029 0.00097 -0.00049 0.00048 2.09311 A58 2.09454 0.00045 0.00186 -0.00121 0.00065 2.09519 A59 2.09601 -0.00074 -0.00283 0.00170 -0.00113 2.09488 A60 2.08906 0.00050 0.00204 -0.00126 0.00078 2.08983 A61 2.09376 -0.00053 -0.00269 0.00166 -0.00103 2.09274 A62 2.10036 0.00003 0.00065 -0.00040 0.00025 2.10061 A63 2.10718 0.00010 -0.00006 0.00020 0.00014 2.10732 A64 2.08204 -0.00026 -0.00181 0.00130 -0.00051 2.08153 A65 2.09394 0.00017 0.00186 -0.00149 0.00037 2.09431 A66 2.10391 -0.00010 -0.00149 0.00105 -0.00044 2.10347 A67 2.13549 -0.00048 0.00051 -0.00096 -0.00044 2.13505 A68 2.04373 0.00058 0.00102 -0.00011 0.00091 2.04464 A69 2.09017 -0.00026 0.00006 -0.00051 -0.00045 2.08972 A70 2.09027 -0.00001 -0.00139 0.00123 -0.00016 2.09011 A71 2.10274 0.00027 0.00132 -0.00071 0.00061 2.10335 A72 2.06930 0.00009 0.00125 -0.00114 0.00011 2.06941 A73 2.07445 -0.00002 -0.00007 0.00004 -0.00002 2.07443 A74 2.13943 -0.00007 -0.00119 0.00110 -0.00009 2.13934 A75 2.06304 0.00010 0.00096 -0.00074 0.00022 2.06326 A76 2.09887 -0.00017 -0.00199 0.00162 -0.00037 2.09850 A77 2.12127 0.00007 0.00101 -0.00088 0.00014 2.12141 A78 2.07746 -0.00006 -0.00002 -0.00005 -0.00007 2.07739 A79 2.12209 0.00015 0.00108 -0.00077 0.00031 2.12240 A80 2.08363 -0.00009 -0.00106 0.00082 -0.00024 2.08339 A81 2.07415 0.00002 0.00122 -0.00126 -0.00003 2.07412 A82 2.05631 0.00026 -0.00044 0.00096 0.00052 2.05683 A83 2.15253 -0.00029 -0.00084 0.00032 -0.00052 2.15201 A84 3.13976 0.00006 0.00068 -0.00157 -0.00088 3.13888 A85 3.14210 0.00007 0.00023 0.00281 0.00305 3.14514 D1 -0.00009 0.00010 -0.00068 0.00395 0.00327 0.00318 D2 3.13577 -0.00024 0.00057 -0.00696 -0.00639 3.12938 D3 0.00595 -0.00007 0.00044 -0.00262 -0.00217 0.00378 D4 -3.11404 -0.00003 0.00234 -0.00334 -0.00100 -3.11503 D5 1.21028 0.00043 -0.03148 0.02723 -0.00424 1.20604 D6 -0.88272 -0.00116 -0.03521 0.02450 -0.01072 -0.89344 D7 -2.96562 -0.00090 -0.03319 0.02547 -0.00771 -2.97334 D8 0.00576 0.00007 0.00057 -0.00033 0.00025 0.00601 D9 3.07596 -0.00004 0.00021 -0.00036 -0.00015 3.07581 D10 -0.00771 -0.00009 -0.00063 0.00002 -0.00061 -0.00831 D11 -3.13417 -0.00022 -0.00367 0.00185 -0.00181 -3.13599 D12 -3.07183 0.00001 -0.00001 -0.00014 -0.00015 -3.07198 D13 0.08489 -0.00012 -0.00305 0.00170 -0.00135 0.08354 D14 -1.38247 -0.00046 -0.01531 0.01398 -0.00134 -1.38381 D15 2.75785 0.00023 -0.01202 0.01305 0.00102 2.75887 D16 0.71121 0.00002 -0.01416 0.01453 0.00037 0.71158 D17 1.67325 -0.00050 -0.01582 0.01412 -0.00170 1.67154 D18 -0.46962 0.00019 -0.01253 0.01319 0.00066 -0.46896 D19 -2.51625 -0.00002 -0.01467 0.01467 0.00000 -2.51625 D20 -0.00215 -0.00005 -0.00038 0.00054 0.00016 -0.00199 D21 3.13065 0.00001 0.00003 0.00028 0.00031 3.13096 D22 -0.00226 0.00000 0.00002 -0.00053 -0.00050 -0.00277 D23 -3.13491 -0.00006 -0.00039 -0.00026 -0.00065 -3.13556 D24 0.00588 0.00004 0.00035 0.00028 0.00063 0.00651 D25 3.13145 0.00019 0.00357 -0.00164 0.00192 3.13337 D26 -0.00583 -0.00010 0.00072 -0.00413 -0.00341 -0.00924 D27 3.14152 0.00023 -0.00053 0.00682 0.00630 -3.13537 D28 0.01069 0.00004 -0.00037 0.00206 0.00169 0.01238 D29 3.14108 0.00006 -0.00022 0.00177 0.00155 -3.14055 D30 1.23090 0.00018 -0.00725 0.01212 0.00488 1.23577 D31 -2.94244 0.00073 -0.00520 0.01647 0.01127 -2.93117 D32 -0.83076 0.00047 -0.00598 0.01407 0.00809 -0.82267 D33 -2.93682 -0.00043 -0.00761 0.00951 0.00190 -2.93492 D34 -0.82697 0.00012 -0.00556 0.01386 0.00829 -0.81868 D35 1.28471 -0.00014 -0.00634 0.01146 0.00512 1.28983 D36 -0.85441 -0.00015 -0.00745 0.01092 0.00347 -0.85094 D37 1.25544 0.00040 -0.00540 0.01526 0.00986 1.26530 D38 -2.91606 0.00014 -0.00618 0.01286 0.00668 -2.90938 D39 -0.94276 -0.00017 -0.01976 -0.01935 -0.03911 -0.98186 D40 1.18319 -0.00078 -0.02120 -0.01566 -0.03685 1.14634 D41 -3.03906 -0.00002 -0.02002 -0.01557 -0.03559 -3.07465 D42 -3.04463 -0.00108 -0.02409 -0.02082 -0.04491 -3.08954 D43 -0.91868 -0.00170 -0.02553 -0.01712 -0.04265 -0.96133 D44 1.14225 -0.00093 -0.02435 -0.01703 -0.04139 1.10086 D45 1.11082 -0.00009 -0.02240 -0.01936 -0.04177 1.06905 D46 -3.04642 -0.00071 -0.02384 -0.01566 -0.03951 -3.08593 D47 -0.98548 0.00005 -0.02266 -0.01558 -0.03825 -1.02373 D48 0.06900 0.00032 0.00297 0.00590 0.00887 0.07787 D49 -3.08490 0.00065 0.00895 0.00358 0.01253 -3.07236 D50 2.15893 0.00001 0.00442 0.00377 0.00819 2.16712 D51 -0.99496 0.00034 0.01039 0.00146 0.01185 -0.98311 D52 -2.02173 0.00065 0.00509 0.00317 0.00825 -2.01348 D53 1.10756 0.00099 0.01106 0.00086 0.01192 1.11948 D54 1.01744 0.00046 -0.00328 0.00752 0.00423 1.02167 D55 3.11197 0.00058 -0.00199 0.00686 0.00487 3.11684 D56 -1.07601 0.00063 0.00005 0.00529 0.00534 -1.07068 D57 -1.10676 -0.00046 -0.00285 0.00065 -0.00220 -1.10896 D58 0.98777 -0.00034 -0.00155 -0.00001 -0.00156 0.98622 D59 3.08297 -0.00029 0.00049 -0.00158 -0.00109 3.08188 D60 3.09525 -0.00018 -0.00379 0.00361 -0.00018 3.09507 D61 -1.09340 -0.00006 -0.00249 0.00295 0.00046 -1.09294 D62 1.00179 -0.00001 -0.00045 0.00138 0.00093 1.00273 D63 2.32336 -0.00004 -0.00946 -0.00003 -0.00949 2.31387 D64 -0.82451 -0.00040 -0.00809 -0.01198 -0.02008 -0.84459 D65 -1.82053 -0.00010 -0.01124 0.00469 -0.00654 -1.82707 D66 1.31478 -0.00047 -0.00987 -0.00726 -0.01713 1.29765 D67 0.27110 -0.00034 -0.01009 0.00086 -0.00923 0.26187 D68 -2.87678 -0.00071 -0.00873 -0.01109 -0.01981 -2.89659 D69 -0.01056 0.00004 -0.00014 0.00094 0.00080 -0.00976 D70 -3.14004 0.00001 -0.00030 0.00125 0.00094 -3.13909 D71 3.10727 -0.00000 -0.00218 0.00169 -0.00049 3.10677 D72 -0.02221 -0.00003 -0.00234 0.00200 -0.00035 -0.02256 D73 2.89222 0.00002 -0.00614 0.00700 0.00086 2.89309 D74 -0.24959 0.00002 -0.00630 0.00699 0.00069 -0.24890 D75 -0.26207 0.00004 -0.00598 0.00668 0.00070 -0.26137 D76 2.87930 0.00003 -0.00613 0.00666 0.00053 2.87983 D77 3.13206 -0.00001 -0.00097 0.00078 -0.00019 3.13187 D78 -0.02615 -0.00004 -0.00291 0.00219 -0.00072 -0.02687 D79 -0.00931 -0.00000 -0.00082 0.00079 -0.00003 -0.00934 D80 3.11566 -0.00003 -0.00276 0.00221 -0.00055 3.11511 D81 -3.13571 0.00002 0.00120 -0.00080 0.00040 -3.13531 D82 -0.00147 0.00002 0.00111 -0.00092 0.00019 -0.00129 D83 0.00566 0.00002 0.00105 -0.00082 0.00023 0.00590 D84 3.13990 0.00001 0.00095 -0.00093 0.00002 3.13992 D85 0.00647 -0.00001 -0.00014 -0.00006 -0.00021 0.00627 D86 3.13930 -0.00002 -0.00065 0.00034 -0.00030 3.13900 D87 -3.11868 0.00002 0.00180 -0.00148 0.00032 -3.11836 D88 0.01415 0.00002 0.00129 -0.00107 0.00022 0.01437 D89 3.13916 0.00001 0.00086 -0.00074 0.00012 3.13928 D90 0.00007 0.00002 0.00089 -0.00065 0.00024 0.00031 D91 0.00629 0.00001 0.00134 -0.00113 0.00021 0.00650 D92 -3.13279 0.00002 0.00137 -0.00104 0.00033 -3.13246 D93 3.14044 0.00000 -0.00063 0.00072 0.00009 3.14053 D94 0.00231 -0.00001 -0.00114 0.00097 -0.00017 0.00215 D95 -0.00366 -0.00000 -0.00066 0.00063 -0.00003 -0.00369 D96 3.14140 -0.00002 -0.00117 0.00089 -0.00029 3.14111 D97 0.00074 -0.00001 -0.00032 0.00011 -0.00020 0.00054 D98 -3.13344 -0.00000 -0.00020 0.00022 0.00001 -3.13343 D99 3.13886 0.00000 0.00019 -0.00014 0.00005 3.13891 D100 0.00467 0.00001 0.00030 -0.00004 0.00027 0.00494 D101 3.13068 0.00007 0.00212 -0.00071 0.00142 3.13210 D102 -0.01294 0.00007 -0.00141 0.00183 0.00042 -0.01252 D103 0.00076 -0.00023 -0.00355 0.00150 -0.00205 -0.00129 D104 3.14033 -0.00024 -0.00708 0.00403 -0.00305 3.13727 D105 0.03170 0.00030 0.00117 -0.00041 0.00077 0.03247 D106 -3.13151 -0.00008 -0.00187 0.00070 -0.00116 -3.13267 D107 -3.12179 0.00062 0.00695 -0.00263 0.00431 -3.11748 D108 -0.00182 0.00024 0.00390 -0.00153 0.00237 0.00056 D109 3.14080 0.00010 0.00168 -0.00076 0.00093 -3.14146 D110 -0.00152 0.00007 0.00089 -0.00059 0.00030 -0.00122 D111 0.00125 0.00011 0.00525 -0.00331 0.00194 0.00319 D112 -3.14107 0.00007 0.00446 -0.00314 0.00131 -3.13976 D113 -3.13917 0.00008 0.00087 -0.00023 0.00064 -3.13854 D114 -0.00092 -0.00009 -0.00196 0.00090 -0.00106 -0.00198 D115 0.00316 0.00011 0.00166 -0.00039 0.00126 0.00442 D116 3.14140 -0.00005 -0.00117 0.00074 -0.00044 3.14097 D117 -0.00402 -0.00012 -0.00139 0.00041 -0.00099 -0.00500 D118 3.13535 -0.00024 -0.00317 0.00106 -0.00211 3.13324 D119 3.14096 0.00005 0.00149 -0.00075 0.00074 -3.14149 D120 -0.00285 -0.00007 -0.00029 -0.00010 -0.00039 -0.00324 D121 3.12369 -0.00044 -0.00442 0.00165 -0.00278 3.12091 D122 0.00351 -0.00006 -0.00143 0.00058 -0.00085 0.00266 D123 -0.01573 -0.00032 -0.00269 0.00102 -0.00168 -0.01741 D124 -3.13591 0.00006 0.00030 -0.00006 0.00024 -3.13567 Item Value Threshold Converged? Maximum Force 0.002842 0.000002 NO RMS Force 0.000552 0.000001 NO Maximum Displacement 0.232337 0.000006 NO RMS Displacement 0.064038 0.000004 NO Predicted change in Energy=-2.169338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903364 8.067485 6.692793 2 9 0 -1.721826 11.014039 3.032991 3 9 0 2.314132 9.205350 -0.083174 4 8 0 1.190024 8.332315 4.480264 5 7 0 1.081987 11.294407 4.981463 6 7 0 2.357300 11.092101 5.370657 7 7 0 2.177752 13.016881 4.200985 8 7 0 -0.468296 7.325914 6.515692 9 7 0 3.555200 3.998050 12.049193 10 6 0 2.971017 12.150967 4.879929 11 6 0 0.996658 12.438886 4.283278 12 6 0 0.048627 10.322559 5.237143 13 6 0 0.069301 9.141632 4.236655 14 6 0 -1.247637 8.317827 4.395655 15 6 0 -1.247605 7.093305 3.479848 16 6 0 -1.415688 7.886244 5.822270 17 6 0 -2.172728 7.343792 8.062275 18 6 0 -0.872737 7.016709 7.794450 19 6 0 2.807623 4.513363 11.328614 20 6 0 0.072208 6.379125 8.716308 21 6 0 -0.187127 6.315421 10.089176 22 6 0 0.703644 5.702602 10.948677 23 6 0 1.882856 5.145130 10.443786 24 6 0 2.156648 5.209490 9.074913 25 6 0 1.256008 5.821713 8.223543 26 6 0 0.188231 9.638724 2.808353 27 6 0 1.221330 9.194456 1.989392 28 6 0 1.307686 9.649496 0.686752 29 6 0 0.398619 10.540848 0.147853 30 6 0 -0.634096 10.994110 0.956432 31 6 0 -0.717239 10.536644 2.256164 32 1 0 4.027117 12.307498 5.023691 33 1 0 0.066488 12.800832 3.878020 34 1 0 1.032464 7.895222 5.333306 35 1 0 -2.079112 8.970301 4.130197 36 1 0 -2.734255 7.181836 8.965962 37 1 0 -1.084601 6.761765 10.493448 38 1 0 0.498072 5.659162 12.008234 39 1 0 3.068260 4.778650 8.687149 40 1 0 1.459807 5.867115 7.164139 41 1 0 1.949934 8.500270 2.376177 42 1 0 0.502488 10.871896 -0.874541 43 1 0 -1.369890 11.696535 0.594127 44 1 0 -0.907686 10.837081 5.203863 45 1 0 0.201205 9.931473 6.239986 46 1 0 -0.392159 6.460752 3.708493 47 1 0 -2.159209 6.515175 3.618864 48 1 0 -1.186788 7.397865 2.436513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844829 0.000000 3 F 8.627326 5.410250 0.000000 4 O 4.660606 4.214868 4.780249 0.000000 5 N 5.405987 3.425860 5.615415 3.006138 0.000000 6 N 6.210551 4.702132 5.771132 3.125981 1.348638 7 N 7.518202 4.536771 5.735886 4.795702 2.185580 8 N 2.551637 5.225209 7.404000 2.811731 4.528374 9 N 9.325469 12.584236 13.260865 9.037068 10.454971 10 C 7.380356 5.169774 5.808662 4.232467 2.076642 11 C 6.334436 3.314145 5.590831 4.115838 1.343345 12 C 3.989803 2.910487 5.889520 2.415932 1.441421 13 C 4.002892 2.857071 4.868701 1.403695 2.492933 14 C 2.842701 3.057984 5.790838 2.439171 3.824963 15 C 3.743473 3.974509 5.462768 2.911703 5.033002 16 C 1.733159 4.202012 7.108155 2.964742 4.308238 17 C 1.712612 6.242413 9.483968 5.011595 5.974272 18 C 2.537957 6.274638 8.775149 4.119421 5.480195 19 C 8.169333 11.471358 12.348570 8.006305 9.447048 20 C 3.974821 7.549906 9.510239 4.796721 6.255295 21 C 4.688612 8.615222 10.866678 6.117540 7.244976 22 C 6.059351 9.836278 11.686088 6.999452 8.186518 23 C 6.746704 10.117199 11.291071 6.797188 8.263896 24 C 6.280634 9.232560 9.993111 5.638900 7.411980 25 C 4.968608 7.922725 9.031621 4.507728 6.363312 26 C 5.207267 2.364376 3.614996 2.346397 2.874454 27 C 6.356504 3.614159 2.343047 2.636040 3.658100 28 C 7.503882 4.067525 1.342753 4.017405 4.604478 29 C 7.736722 3.611678 2.346512 4.926837 4.939497 30 C 6.827924 2.344280 3.601735 4.778070 4.385885 31 C 5.528071 1.356673 4.053894 3.666516 3.352412 32 H 8.294286 6.219829 6.215924 4.913909 3.114792 33 H 6.256799 2.665478 5.802625 4.646792 2.125591 34 H 4.167568 4.754428 5.718161 0.971368 3.417705 35 H 2.839255 2.346994 6.091661 3.349152 4.014806 36 H 2.445459 7.135190 10.557826 6.070013 6.881364 37 H 4.411098 8.610825 11.374860 6.618076 7.457944 38 H 6.754532 10.684458 12.730895 8.018409 9.026210 39 H 7.103111 9.684756 9.853068 5.818435 7.754514 40 H 4.909283 7.326664 8.024789 3.654200 5.861939 41 H 6.509607 4.498029 2.584219 2.243402 3.917658 42 H 8.759515 4.498509 2.585670 5.966248 5.899756 43 H 7.260529 2.556896 4.498528 5.742229 5.042035 44 H 3.724286 2.325258 6.402766 3.346317 2.053632 45 H 3.649361 3.892919 6.706271 2.575208 2.053594 46 H 4.218269 4.791319 5.406808 2.569373 5.211312 47 H 3.523135 4.557886 6.399446 3.906580 5.933219 48 H 4.637989 3.703885 4.676780 3.270985 5.177562 6 7 8 9 10 6 N 0.000000 7 N 2.259456 0.000000 8 N 4.845540 6.689285 0.000000 9 N 9.816485 12.034576 7.608077 0.000000 10 C 1.318582 1.356481 6.147009 10.872426 0.000000 11 C 2.201720 1.317510 5.768209 11.751735 2.082543 12 C 2.437210 3.586944 3.298753 9.934761 3.465695 13 C 3.213290 4.411847 2.963081 9.982168 4.229641 14 C 4.652181 5.818272 2.466945 10.015206 5.720535 15 C 5.706214 6.880542 3.142894 10.299574 6.733272 16 C 4.971611 6.470302 1.300906 8.865797 6.190239 17 C 6.466513 8.125280 2.301593 7.739423 7.726213 18 C 5.737311 7.630238 1.376373 6.842643 7.044819 19 C 8.887060 11.113489 6.465780 1.159160 9.997261 20 C 6.215076 8.299473 2.455863 5.376697 7.512327 21 C 7.180195 9.228922 3.724237 4.818391 8.435859 22 C 7.930674 10.059971 4.864149 3.499715 9.140683 23 C 7.831233 10.051069 5.070864 2.586476 9.012344 24 C 6.954631 9.203856 4.233107 3.502838 8.151391 25 C 6.093340 8.294638 2.855276 4.821580 7.360738 26 C 3.658218 4.160475 4.418651 11.337848 4.283303 27 C 4.040351 4.518497 5.180123 11.560674 4.489718 28 C 5.012162 4.944303 6.521479 12.887794 5.158175 29 C 5.605175 5.071876 7.185869 13.943246 5.621589 30 C 5.333238 4.746074 6.662471 13.767512 5.452430 31 C 4.411506 4.279588 5.339882 12.526386 4.805561 32 H 2.094245 2.144812 6.873935 10.891616 1.077273 33 H 3.224212 2.146723 6.100658 12.507123 3.140452 34 H 3.460726 5.368913 1.993596 8.164269 4.698394 35 H 5.071738 5.873730 3.315014 10.916924 6.015192 36 H 7.358011 8.993362 3.340532 7.694156 8.598724 37 H 7.539329 9.453280 4.064559 5.620161 8.775143 38 H 8.776730 10.858659 5.820648 3.479512 9.953478 39 H 7.166886 9.422692 4.869395 3.485654 8.297918 40 H 5.596656 7.772701 2.503230 5.634521 6.854791 41 H 3.981261 4.876638 4.935841 10.789536 4.543013 42 H 6.518536 5.759205 8.254208 14.952983 6.390899 43 H 6.088721 5.228623 7.414858 14.654068 6.117032 44 H 3.279175 3.908608 3.773890 10.655901 4.107988 45 H 2.598372 4.193328 2.704289 8.955538 3.801022 46 H 5.636639 7.059023 2.938480 9.550592 6.712805 47 H 6.664525 7.837109 3.450811 10.490988 7.724743 48 H 5.900605 6.782833 4.142596 11.244945 6.771233 11 12 13 14 15 11 C 0.000000 12 C 2.507481 0.000000 13 C 3.425500 1.547899 0.000000 14 C 4.693890 2.531274 1.561492 0.000000 15 C 5.852986 3.898254 2.550028 1.529104 0.000000 16 C 5.377217 2.902107 2.509057 1.499911 2.478698 17 C 7.091248 4.667852 4.784798 3.904950 4.681585 18 C 6.724802 4.279880 4.249780 3.658587 4.331534 19 C 10.757800 8.858038 8.900290 8.887350 9.203484 20 C 7.564857 5.258879 5.262959 4.916156 5.447244 21 C 8.520951 6.297218 6.504246 6.127845 6.738912 22 C 9.481082 7.375274 7.568392 7.320450 7.843777 23 C 9.588331 7.568309 7.601940 7.513047 7.879823 24 C 8.750400 6.731694 6.574762 6.568589 6.814870 25 C 7.705837 5.534796 5.322162 5.210714 5.512501 26 C 3.266475 2.527081 1.517001 2.515157 2.998615 27 C 3.979788 3.632593 2.525896 3.557299 3.568184 28 C 4.562065 4.769099 3.793855 4.696699 4.567823 29 C 4.589328 5.105979 4.334116 5.069103 5.069300 30 C 3.976762 4.386522 3.832271 4.400816 4.686182 31 C 3.265755 3.085226 2.546968 3.127602 3.692597 32 H 3.122364 4.451284 5.128981 6.643413 7.575880 33 H 1.077244 2.826548 3.676734 4.700234 5.870370 34 H 4.663553 2.620906 1.919339 2.501328 3.045832 35 H 4.638413 2.753398 2.157861 1.089743 2.153479 36 H 7.967673 5.613614 5.836700 4.938442 5.684665 37 H 8.667615 6.449202 6.792843 6.295315 7.023324 38 H 10.290199 8.233890 8.526950 8.250294 8.822558 39 H 9.075507 7.194140 6.916377 7.040572 7.148448 40 H 7.190413 5.055267 4.607182 4.582657 4.733669 41 H 4.478668 3.888551 2.722041 3.786296 3.663591 42 H 5.413202 6.153084 5.413482 6.112379 6.025054 43 H 4.445387 5.045552 4.676196 5.087458 5.434341 44 H 2.653258 1.086450 2.182783 2.667471 4.135654 45 H 3.278501 1.087163 2.157449 2.846849 4.215758 46 H 6.164192 4.176675 2.771103 2.157026 1.088205 47 H 6.744723 4.689300 3.499457 2.164238 1.088385 48 H 5.795676 4.233628 2.803389 2.165241 1.088578 16 17 18 19 20 16 C 0.000000 17 C 2.425899 0.000000 18 C 2.222696 1.367001 0.000000 19 C 7.715731 6.594255 5.683495 0.000000 20 C 3.586181 2.529443 1.466034 4.217548 0.000000 21 C 4.709918 3.018027 2.495523 3.708390 1.398599 22 C 5.961536 4.392988 3.763111 2.446502 2.416582 23 C 6.304959 5.191674 4.256182 1.427321 2.790228 24 C 5.523250 4.931955 3.752706 2.446943 2.416927 25 C 4.143230 3.754859 2.478647 3.709550 1.398180 26 C 3.837635 6.200366 5.732519 10.282285 6.748509 27 C 4.832829 7.198923 6.544187 10.566457 7.382273 28 C 6.074485 8.475134 7.887026 11.911293 8.757597 29 C 6.522089 8.914655 8.515066 12.928391 9.531259 30 C 5.826328 8.135429 7.914237 12.705419 9.056082 31 C 4.497729 6.784075 6.564048 11.446131 7.722800 32 H 7.057574 8.503497 7.725162 10.098899 8.026352 33 H 5.489092 7.231968 7.048166 11.476380 8.040359 34 H 2.496520 4.245539 3.234007 7.108578 3.829535 35 H 2.116228 4.256234 4.324188 9.775565 5.689884 36 H 3.481035 1.076193 2.205665 6.589028 2.929659 37 H 4.816013 2.726423 2.719279 4.571895 2.154727 38 H 6.847520 5.053884 4.634440 2.666227 3.396540 39 H 6.162018 5.868422 4.619229 2.667517 3.396866 40 H 3.761113 4.022753 2.675747 4.581714 2.144018 41 H 4.855924 7.117970 6.286979 9.837539 6.944232 42 H 7.578971 9.973514 9.586715 13.952118 10.599741 43 H 6.469458 8.681253 8.601894 13.574932 9.814495 44 H 3.057439 4.687635 4.616016 9.555391 5.759412 45 H 2.640416 3.956310 3.473551 7.876767 4.332203 46 H 2.747306 4.785980 4.151516 8.491005 5.029960 47 H 2.699565 4.520032 4.397961 9.387062 5.566118 48 H 3.428448 5.711759 5.380649 10.165880 6.485269 21 22 23 24 25 21 C 0.000000 22 C 1.381218 0.000000 23 C 2.404197 1.398654 0.000000 24 C 2.783001 2.421853 1.397468 0.000000 25 C 2.409766 2.783101 2.404201 1.382317 0.000000 26 C 8.012216 9.056687 9.020198 7.922282 6.710737 27 C 8.710860 9.629633 9.397416 8.182871 7.088105 28 C 10.087423 11.011356 10.761963 9.528674 8.453272 29 C 10.817912 11.838897 11.718489 10.545447 9.392663 30 C 10.271169 11.385718 11.426089 10.351802 9.117953 31 C 8.913799 10.047221 10.142291 9.117737 7.857091 32 H 8.906401 9.474998 9.234436 8.384078 7.744902 33 H 8.983503 10.039174 10.247841 9.434242 8.307022 34 H 5.157661 6.037226 5.865423 4.740946 3.564110 35 H 6.792453 8.056876 8.377978 7.519014 6.147528 36 H 2.915500 4.235380 5.258312 5.274746 4.280574 37 H 1.080795 2.127647 3.379612 3.863612 3.393320 38 H 2.140785 1.080188 2.151593 3.399625 3.863260 39 H 3.863275 3.399942 2.150643 1.080287 2.141768 40 H 3.386623 3.862846 3.384718 2.137549 1.079783 41 H 8.296441 9.103183 8.737721 7.466259 6.468994 42 H 11.892860 12.905447 12.759538 11.566794 10.432989 43 H 10.977762 12.142631 12.268539 11.244641 9.980824 44 H 6.695587 7.871604 8.224489 7.486317 6.241310 45 H 5.295554 6.348824 6.588548 5.844458 4.683720 46 H 6.385630 7.361782 7.229849 6.071288 4.848762 47 H 6.767122 7.910902 8.049527 7.078129 5.774744 48 H 7.793218 8.882825 8.866451 7.748284 6.476204 26 27 28 29 30 26 C 0.000000 27 C 1.391173 0.000000 28 C 2.398852 1.382531 0.000000 29 C 2.817153 2.425055 1.382506 0.000000 30 C 2.437807 2.783588 2.377232 1.387713 0.000000 31 C 1.389622 2.372906 2.711163 2.385400 1.380395 32 H 5.173695 5.174016 5.767957 6.329364 6.324120 33 H 3.340349 4.231610 4.653568 4.374013 3.505815 34 H 3.182438 3.592414 4.974303 5.855768 5.615830 35 H 2.708303 3.940330 4.877399 4.946194 4.031955 36 H 7.245231 8.268604 9.537922 9.942681 9.115737 37 H 8.304076 9.140802 10.499206 11.113629 10.443676 38 H 10.028495 10.648878 12.031384 12.826121 12.324196 39 H 8.153228 8.232281 9.530536 10.641874 10.587888 40 H 5.900408 6.156791 7.502406 8.496951 8.319022 41 H 2.141600 1.078129 2.141813 3.396464 3.861622 42 H 3.896560 3.395976 2.140150 1.079662 2.158523 43 H 3.400753 3.862846 3.371700 2.159258 1.079842 44 H 2.894056 4.190912 5.169383 5.230432 4.259129 45 H 3.444122 4.432990 5.669412 6.125716 5.453702 46 H 3.353597 3.609957 4.710465 5.472721 5.308833 47 H 3.990484 4.611049 5.517301 5.898851 5.429122 48 H 2.655258 3.037546 3.788655 4.198789 3.927987 31 32 33 34 35 31 C 0.000000 32 H 5.770965 0.000000 33 H 2.893301 4.152412 0.000000 34 H 4.416715 5.341535 5.207300 0.000000 35 H 2.796450 7.015786 4.397745 3.505020 0.000000 36 H 7.768171 9.355751 8.081116 5.281409 5.197349 37 H 9.068490 9.316816 9.031014 5.691551 6.808645 38 H 10.971312 10.268319 10.830055 7.059759 8.925748 39 H 9.425607 8.427567 9.823124 5.010564 8.051781 40 H 7.115634 7.256110 7.798484 2.765464 5.599867 41 H 3.357832 5.081240 4.929274 3.154750 4.419358 42 H 3.376602 7.019481 5.147595 6.904986 5.943747 43 H 2.129241 7.008709 3.750548 6.533077 4.520967 44 H 2.969084 5.152365 2.561872 3.526396 2.451503 45 H 4.132870 4.665027 3.718905 2.378945 3.251908 46 H 4.339105 7.446085 6.358908 2.593697 3.053110 47 H 4.484244 8.590412 6.673108 3.876934 2.509087 48 H 3.178826 7.614643 5.730680 3.682913 2.477369 36 37 38 39 40 36 H 0.000000 37 H 2.287145 0.000000 38 H 4.692749 2.452583 0.000000 39 H 6.286670 4.943856 4.290777 0.000000 40 H 4.750285 4.284707 4.943019 2.468084 0.000000 41 H 8.191774 8.838602 10.146739 7.411442 5.486192 42 H 10.996752 12.191932 13.897428 11.624834 9.517598 43 H 9.608934 11.064805 13.046877 11.534787 9.227913 44 H 5.554328 6.679761 8.665245 8.040275 5.843652 45 H 4.858845 5.458231 7.184250 6.384371 4.353980 46 H 5.800547 6.826836 8.385747 6.292136 3.965308 47 H 5.419093 6.962435 8.841687 7.485284 5.107469 48 H 6.713793 8.082652 9.873179 8.002260 5.630107 41 42 43 44 45 41 H 0.000000 42 H 4.276317 0.000000 43 H 4.940956 2.518494 0.000000 44 H 4.649998 6.239936 4.711895 0.000000 45 H 4.476094 7.182734 6.120417 1.767291 0.000000 46 H 3.379364 6.423612 6.169980 4.653402 4.336639 47 H 4.729686 6.801201 6.051326 4.770472 4.910492 48 H 3.325352 5.087792 4.680435 4.423158 4.776202 46 47 48 46 H 0.000000 47 H 1.770159 0.000000 48 H 1.768488 1.767115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392115 0.0701758 0.0655127 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.3753116106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.3355007994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.038103 0.001599 -0.004288 Rot= 0.999999 -0.000217 -0.000471 0.000948 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1367 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2582 504. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55023049 A.U. after 10 cycles NFock= 10 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 -0.000110212 0.000405881 -0.000123960 2 9 -0.000334763 0.000323646 0.000211611 3 9 -0.000566969 0.000216685 0.000342552 4 8 -0.000959939 -0.000036105 0.000438479 5 7 0.000338459 -0.000556516 0.000585555 6 7 0.000063300 -0.000685625 0.000247467 7 7 -0.000598008 -0.000073751 -0.000117985 8 7 -0.000051490 0.000360344 0.000078850 9 7 -0.000228965 0.000261209 -0.000325842 10 6 -0.001171473 0.000048722 -0.000235928 11 6 0.000934291 0.000908919 -0.000067151 12 6 0.000710890 0.000163483 -0.000208960 13 6 0.000104579 -0.000066595 0.000033024 14 6 0.000394079 0.000028152 0.000111842 15 6 0.000007149 -0.000075482 0.000139535 16 6 0.000094726 -0.000263988 -0.000259586 17 6 -0.000002344 -0.000064551 -0.000099230 18 6 0.000262268 -0.000091612 -0.000065924 19 6 0.000355662 -0.000469024 0.000613378 20 6 0.000160260 -0.000028197 0.000017759 21 6 0.000294802 -0.000213065 -0.000399503 22 6 0.000178739 -0.000004579 -0.000512270 23 6 0.000121821 0.000012305 0.000027463 24 6 -0.000514736 0.000197755 0.000348493 25 6 -0.000301719 0.000183870 0.000145027 26 6 0.000004804 -0.000185634 -0.000374955 27 6 -0.000132427 -0.000046416 0.000152451 28 6 0.000517817 -0.000079772 -0.000391451 29 6 0.000046255 -0.000139554 0.000041060 30 6 0.000016407 -0.000135825 0.000140609 31 6 0.000273286 0.000055839 -0.000221077 32 1 -0.000109470 -0.000034194 -0.000008611 33 1 0.000065625 0.000101925 -0.000171801 34 1 0.000304749 -0.000026968 -0.000392511 35 1 -0.000088748 0.000121293 -0.000048539 36 1 0.000045279 -0.000004162 -0.000071604 37 1 -0.000089324 0.000083552 -0.000024245 38 1 0.000181656 -0.000086336 0.000036250 39 1 0.000028244 -0.000018245 0.000163026 40 1 -0.000139565 0.000091572 -0.000054681 41 1 0.000034340 0.000099883 0.000116224 42 1 0.000086816 -0.000028188 0.000047224 43 1 -0.000040896 0.000036422 0.000053521 44 1 -0.000212029 0.000087567 -0.000261745 45 1 -0.000016165 -0.000264694 0.000244772 46 1 0.000064650 0.000069431 -0.000016912 47 1 -0.000075045 -0.000176011 0.000016621 48 1 0.000053335 -0.000003366 0.000101675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171473 RMS 0.000286541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191973 RMS 0.000231893 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= -1.89D-04 DEPred=-2.17D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.5227D-01 3.9784D-01 Trust test= 8.72D-01 RLast= 1.33D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00463 0.00616 0.00829 Eigenvalues --- 0.01194 0.01248 0.01393 0.01515 0.01705 Eigenvalues --- 0.01728 0.01743 0.01768 0.01798 0.01847 Eigenvalues --- 0.02057 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 0.02488 Eigenvalues --- 0.02544 0.02576 0.02682 0.04347 0.04606 Eigenvalues --- 0.05090 0.05283 0.05450 0.05647 0.05700 Eigenvalues --- 0.05932 0.07026 0.07472 0.09666 0.12703 Eigenvalues --- 0.15627 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 0.16188 0.16773 Eigenvalues --- 0.17495 0.19034 0.20044 0.21997 0.22353 Eigenvalues --- 0.22457 0.22930 0.23373 0.23481 0.23729 Eigenvalues --- 0.23860 0.24502 0.24721 0.24949 0.24986 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25326 Eigenvalues --- 0.26088 0.27706 0.27958 0.29508 0.29905 Eigenvalues --- 0.31134 0.31794 0.33628 0.34744 0.34945 Eigenvalues --- 0.34980 0.35052 0.35168 0.35247 0.35841 Eigenvalues --- 0.35938 0.35950 0.35996 0.36003 0.36041 Eigenvalues --- 0.36134 0.36220 0.36299 0.36363 0.36486 Eigenvalues --- 0.37719 0.39815 0.41384 0.42169 0.42921 Eigenvalues --- 0.43570 0.43878 0.45058 0.46074 0.46727 Eigenvalues --- 0.47228 0.47334 0.47503 0.47848 0.47981 Eigenvalues --- 0.48485 0.48821 0.49033 0.49861 0.52585 Eigenvalues --- 0.53275 0.53520 0.54455 0.56906 0.60380 Eigenvalues --- 0.64064 0.65423 1.28832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.63465758D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49447 0.25453 0.30461 -0.05361 Iteration 1 RMS(Cart)= 0.01783797 RMS(Int)= 0.00003463 Iteration 2 RMS(Cart)= 0.00008558 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27520 -0.00009 0.00059 -0.00072 -0.00014 3.27506 R2 3.23637 0.00022 -0.00002 0.00046 0.00045 3.23681 R3 2.56374 0.00048 0.00012 0.00043 0.00055 2.56429 R4 2.53743 -0.00069 -0.00050 -0.00031 -0.00081 2.53662 R5 2.65260 -0.00048 -0.00046 -0.00026 -0.00072 2.65188 R6 1.83562 -0.00038 -0.00048 -0.00001 -0.00049 1.83512 R7 2.54856 -0.00056 0.00047 -0.00114 -0.00067 2.54789 R8 2.53855 0.00076 0.00008 0.00089 0.00097 2.53953 R9 2.72389 -0.00058 -0.00039 -0.00060 -0.00100 2.72289 R10 2.49176 -0.00001 -0.00003 -0.00001 -0.00004 2.49172 R11 2.56338 -0.00015 0.00005 -0.00024 -0.00019 2.56319 R12 2.48973 -0.00119 0.00009 -0.00142 -0.00133 2.48840 R13 2.45836 -0.00019 -0.00032 0.00017 -0.00015 2.45820 R14 2.60097 -0.00030 -0.00007 -0.00025 -0.00031 2.60065 R15 2.19049 -0.00047 -0.00003 -0.00019 -0.00022 2.19027 R16 2.03575 -0.00011 0.00013 -0.00036 -0.00023 2.03552 R17 2.03570 0.00004 0.00005 0.00006 0.00011 2.03581 R18 2.92511 -0.00023 -0.00054 0.00016 -0.00038 2.92473 R19 2.05309 0.00024 -0.00004 0.00052 0.00047 2.05357 R20 2.05444 0.00032 0.00020 0.00018 0.00038 2.05483 R21 2.95079 -0.00075 -0.00078 -0.00018 -0.00096 2.94983 R22 2.86672 -0.00008 0.00084 -0.00124 -0.00040 2.86632 R23 2.88959 0.00001 -0.00008 0.00009 0.00001 2.88960 R24 2.83442 -0.00061 -0.00069 -0.00012 -0.00081 2.83361 R25 2.05932 0.00015 0.00004 0.00020 0.00024 2.05956 R26 2.05641 0.00001 0.00002 -0.00006 -0.00005 2.05636 R27 2.05675 0.00016 -0.00007 0.00035 0.00028 2.05703 R28 2.05711 -0.00010 0.00003 -0.00016 -0.00012 2.05699 R29 2.58326 0.00014 0.00009 0.00003 0.00011 2.58337 R30 2.03371 -0.00008 0.00005 -0.00020 -0.00014 2.03357 R31 2.77040 0.00006 -0.00016 0.00029 0.00013 2.77053 R32 2.69725 0.00035 -0.00007 0.00058 0.00051 2.69776 R33 2.64297 -0.00037 0.00002 -0.00052 -0.00050 2.64247 R34 2.64218 -0.00055 0.00009 -0.00079 -0.00070 2.64148 R35 2.61012 0.00013 -0.00013 0.00029 0.00016 2.61028 R36 2.04241 0.00010 0.00005 0.00013 0.00018 2.04258 R37 2.64307 -0.00045 0.00015 -0.00075 -0.00060 2.64247 R38 2.04126 0.00000 0.00005 -0.00004 0.00001 2.04127 R39 2.64083 -0.00034 0.00008 -0.00053 -0.00045 2.64038 R40 2.61220 0.00021 -0.00015 0.00041 0.00026 2.61246 R41 2.04145 -0.00003 0.00007 -0.00012 -0.00004 2.04140 R42 2.04049 0.00003 0.00004 0.00000 0.00004 2.04053 R43 2.62894 -0.00028 0.00016 -0.00054 -0.00038 2.62856 R44 2.62600 0.00011 0.00013 -0.00008 0.00005 2.62606 R45 2.61260 -0.00007 0.00013 -0.00020 -0.00007 2.61253 R46 2.03737 0.00000 -0.00007 0.00009 0.00002 2.03739 R47 2.61256 -0.00018 0.00006 -0.00023 -0.00017 2.61239 R48 2.62240 0.00008 -0.00014 0.00023 0.00009 2.62249 R49 2.04027 -0.00005 0.00003 -0.00010 -0.00007 2.04020 R50 2.60857 -0.00019 0.00003 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0.00550 D116 3.14097 -0.00001 -0.00014 -0.00033 -0.00046 3.14051 D117 -0.00500 -0.00003 -0.00003 -0.00086 -0.00089 -0.00589 D118 3.13324 -0.00006 -0.00003 -0.00181 -0.00184 3.13140 D119 -3.14149 0.00002 -0.00003 0.00071 0.00068 -3.14080 D120 -0.00324 -0.00001 -0.00004 -0.00024 -0.00027 -0.00351 D121 3.12091 -0.00006 -0.00047 -0.00183 -0.00229 3.11862 D122 0.00266 -0.00003 0.00002 -0.00088 -0.00086 0.00179 D123 -0.01741 -0.00004 -0.00046 -0.00090 -0.00136 -0.01877 D124 -3.13567 0.00000 0.00002 0.00004 0.00007 -3.13560 Item Value Threshold Converged? Maximum Force 0.001192 0.000002 NO RMS Force 0.000232 0.000001 NO Maximum Displacement 0.069235 0.000006 NO RMS Displacement 0.017848 0.000004 NO Predicted change in Energy=-2.812303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.907640 8.063337 6.682829 2 9 0 -1.713485 11.031472 3.044484 3 9 0 2.297101 9.207990 -0.095816 4 8 0 1.183869 8.320359 4.465673 5 7 0 1.084517 11.274453 4.993855 6 7 0 2.355926 11.061349 5.388792 7 7 0 2.192958 12.997007 4.231521 8 7 0 -0.471272 7.324971 6.508168 9 7 0 3.568501 4.032952 12.051512 10 6 0 2.976460 12.121170 4.908878 11 6 0 1.009140 12.424810 4.303235 12 6 0 0.044972 10.306654 5.236513 13 6 0 0.064089 9.132270 4.228629 14 6 0 -1.251979 8.307586 4.385261 15 6 0 -1.247212 7.080381 3.473054 16 6 0 -1.420401 7.879134 5.812323 17 6 0 -2.175601 7.343905 8.054100 18 6 0 -0.874581 7.019298 7.787953 19 6 0 2.815512 4.541198 11.331739 20 6 0 0.072491 6.388165 8.712172 21 6 0 -0.186376 6.327398 10.084994 22 6 0 0.706854 5.720975 10.946612 23 6 0 1.888316 5.166576 10.444481 24 6 0 2.161350 5.228285 9.075577 25 6 0 1.258506 5.834252 8.221846 26 6 0 0.181984 9.637808 2.803435 27 6 0 1.209853 9.191460 1.979380 28 6 0 1.296783 9.654841 0.679762 29 6 0 0.393509 10.557050 0.149485 30 6 0 -0.632964 11.013890 0.964056 31 6 0 -0.716676 10.548306 2.260729 32 1 0 4.032479 12.270860 5.059450 33 1 0 0.083631 12.794416 3.894085 34 1 0 1.029264 7.878987 5.316752 35 1 0 -2.084083 8.958349 4.117069 36 1 0 -2.736629 7.183833 8.958342 37 1 0 -1.085612 6.771837 10.487696 38 1 0 0.501915 5.679991 12.006395 39 1 0 3.075042 4.800121 8.689812 40 1 0 1.462083 5.877689 7.162296 41 1 0 1.934355 8.489827 2.360427 42 1 0 0.498113 10.894509 -0.870696 43 1 0 -1.363104 11.725974 0.609153 44 1 0 -0.908602 10.826571 5.200407 45 1 0 0.189477 9.907568 6.237620 46 1 0 -0.389471 6.451926 3.704274 47 1 0 -2.156766 6.498879 3.612579 48 1 0 -1.185955 7.382372 2.429067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844934 0.000000 3 F 8.622621 5.410302 0.000000 4 O 4.660717 4.214803 4.778531 0.000000 5 N 5.394554 3.418757 5.625424 3.002586 0.000000 6 N 6.194169 4.696464 5.789588 3.120720 1.348284 7 N 7.507737 4.531300 5.752681 4.790002 2.185632 8 N 2.551780 5.222868 7.404205 2.811063 4.506887 9 N 9.327764 12.570013 13.264805 9.034008 10.412495 10 C 7.364478 5.163234 5.830533 4.225633 2.074511 11 C 6.326617 3.307345 5.599860 4.111379 1.343860 12 C 3.980228 2.902158 5.891765 2.415916 1.440893 13 C 3.999610 2.858135 4.867536 1.403316 2.493150 14 C 2.842479 3.070867 5.786774 2.437208 3.825167 15 C 3.745114 4.001526 5.461292 2.903961 5.033889 16 C 1.733087 4.205243 7.105757 2.964856 4.297988 17 C 1.712849 6.237624 9.481615 5.011618 5.953375 18 C 2.538631 6.269115 8.775178 4.119165 5.454484 19 C 8.171432 11.459235 12.354623 8.005447 9.407542 20 C 3.975628 7.541399 9.512148 4.795967 6.223013 21 C 4.689721 8.604019 10.868043 6.117699 7.211672 22 C 6.060617 9.823597 11.688601 6.999066 8.149789 23 C 6.748515 10.105936 11.295929 6.796231 8.225666 24 C 6.281514 9.223091 9.998546 5.636276 7.374020 25 C 4.969323 7.915106 9.035723 4.505012 6.328190 26 C 5.203310 2.364996 3.614432 2.345737 2.879430 27 C 6.352074 3.614692 2.342823 2.634605 3.666284 28 C 7.499792 4.068014 1.342323 4.015808 4.612982 29 C 7.733096 3.611859 2.346017 4.925133 4.945714 30 C 6.825267 2.344358 3.601373 4.776747 4.388271 31 C 5.525429 1.356963 4.053715 3.665732 3.352844 32 H 8.276706 6.213877 6.242554 4.906487 3.112492 33 H 6.253631 2.656956 5.803552 4.642674 2.126395 34 H 4.171255 4.756473 5.715728 0.971106 3.411232 35 H 2.839439 2.363392 6.083214 3.347845 4.021582 36 H 2.445554 7.129156 10.555256 6.070096 6.859408 37 H 4.411890 8.598844 11.374899 6.619156 7.427334 38 H 6.756165 10.670623 12.733145 8.018672 8.989613 39 H 7.104157 9.676231 9.860110 5.814806 7.716169 40 H 4.909320 7.321345 8.029219 3.649085 5.828358 41 H 6.504611 4.498292 2.584662 2.241430 3.925724 42 H 8.756165 4.498729 2.584791 5.964339 5.906030 43 H 7.258790 2.556548 4.498258 5.740908 5.041858 44 H 3.718761 2.310373 6.398931 3.346545 2.053238 45 H 3.632015 3.883367 6.711476 2.578342 2.053393 46 H 4.220144 4.812544 5.408719 2.558548 5.205039 47 H 3.526723 4.589513 6.397531 3.899410 5.934640 48 H 4.639224 3.738042 4.673286 3.262460 5.184735 6 7 8 9 10 6 N 0.000000 7 N 2.261107 0.000000 8 N 4.817320 6.667326 0.000000 9 N 9.760151 11.974918 7.608273 0.000000 10 C 1.318560 1.356383 6.119486 10.806804 0.000000 11 C 2.202565 1.316806 5.749931 11.705102 2.080708 12 C 2.435829 3.586343 3.282384 9.910540 3.463154 13 C 3.212451 4.412288 2.957911 9.974039 4.228258 14 C 4.648361 5.820816 2.466125 10.014037 5.718154 15 C 5.700944 6.885964 3.142265 10.298925 6.731311 16 C 4.956463 6.461264 1.300824 8.866214 6.176040 17 C 6.438788 8.102715 2.301087 7.741861 7.697949 18 C 5.703536 7.602040 1.376206 6.843770 7.010613 19 C 8.834150 11.058995 6.466775 1.159043 9.936550 20 C 6.172324 8.261320 2.455793 5.377760 7.467626 21 C 7.136379 9.187386 3.724245 4.819833 8.388296 22 C 7.882157 10.012072 4.864213 3.501321 9.086685 23 C 7.779911 10.000467 5.071576 2.586634 8.955074 24 C 6.903251 9.155267 4.233010 3.502155 8.095533 25 C 6.045913 8.252330 2.855007 4.821525 7.311119 26 C 3.665592 4.167453 4.415995 11.331807 4.290579 27 C 4.053895 4.529992 5.178792 11.559467 4.504005 28 C 5.027427 4.958649 6.521092 12.887321 5.175859 29 C 5.617450 5.084725 7.185196 13.939250 5.636482 30 C 5.339851 4.753411 6.661190 13.759269 5.460369 31 C 4.414620 4.283238 5.337682 12.516869 4.808933 32 H 2.093373 2.143966 6.844295 10.815144 1.077152 33 H 3.225057 2.145733 6.087378 12.468007 3.138714 34 H 3.448572 5.359667 1.994496 8.160681 4.685515 35 H 5.074798 5.883617 3.314580 10.916347 6.019925 36 H 7.328774 8.968649 3.339927 7.697430 8.568246 37 H 7.499528 9.414961 4.064482 5.622081 8.731495 38 H 8.728633 10.809579 5.820958 3.481196 9.898834 39 H 7.114551 9.372479 4.869371 3.483257 8.240324 40 H 5.551091 7.733583 2.502073 5.634224 6.808252 41 H 3.995177 4.886976 4.934337 10.791260 4.557108 42 H 6.531501 5.772834 8.254027 14.949640 6.407057 43 H 6.092443 5.232844 7.413675 14.643459 6.121734 44 H 3.278377 3.907584 3.763336 10.636511 4.105446 45 H 2.597156 4.193209 2.679476 8.929180 3.799061 46 H 5.623308 7.055850 2.937810 9.549522 6.702305 47 H 6.658488 7.844033 3.450762 10.491667 7.722730 48 H 5.902522 6.796324 4.141634 11.243439 6.777268 11 12 13 14 15 11 C 0.000000 12 C 2.507432 0.000000 13 C 3.426297 1.547699 0.000000 14 C 4.697970 2.530412 1.560984 0.000000 15 C 5.860311 3.897225 2.549638 1.529110 0.000000 16 C 5.370586 2.893394 2.506421 1.499481 2.477939 17 C 7.072988 4.652700 4.780030 3.904118 4.681596 18 C 6.701584 4.261705 4.244353 3.657927 4.331390 19 C 10.715138 8.835618 8.893955 8.887279 9.203918 20 C 7.533733 5.237893 5.256647 4.915339 5.446938 21 C 8.487427 6.276604 6.498234 6.127284 6.738702 22 C 9.442841 7.353351 7.561837 7.319762 7.843496 23 C 9.548289 7.545943 7.595482 7.512759 7.880037 24 C 8.711648 6.708748 6.567534 6.567494 6.814456 25 C 7.671580 5.512463 5.315010 5.209539 5.512031 26 C 3.271234 2.527053 1.516789 2.515535 3.005233 27 C 3.986872 3.634491 2.524956 3.553887 3.567196 28 C 4.570014 4.770312 3.793030 4.694892 4.571897 29 C 4.595778 5.105099 4.333352 5.070456 5.081860 30 C 3.979613 4.383340 3.831947 4.405894 4.705833 31 C 3.266732 3.081200 2.547034 3.133849 3.711833 32 H 3.120279 4.448558 5.127293 6.639847 7.571847 33 H 1.077302 2.827113 3.677447 4.707095 5.882058 34 H 4.657481 2.620846 1.919972 2.501088 3.036336 35 H 4.649629 2.757528 2.158087 1.089870 2.154501 36 H 7.947871 5.598332 5.831861 4.937618 5.684844 37 H 8.636645 6.430246 6.787442 6.294912 7.023284 38 H 10.251270 8.212557 8.520772 8.249975 8.822610 39 H 9.035811 7.171367 6.909088 7.039501 7.148148 40 H 7.158505 5.033148 4.599249 4.580662 4.732574 41 H 4.484932 3.891336 2.720442 3.779668 3.653333 42 H 5.419644 6.152148 5.412669 6.113925 6.038369 43 H 4.445465 5.040795 4.675980 5.094773 5.458653 44 H 2.652739 1.086702 2.182002 2.669766 4.139123 45 H 3.278750 1.087367 2.157048 2.840594 4.207124 46 H 6.163621 4.170783 2.768557 2.156651 1.088181 47 H 6.754008 4.688706 3.499494 2.164971 1.088531 48 H 5.810089 4.236550 2.804136 2.164965 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.425358 0.000000 18 C 2.222690 1.367061 0.000000 19 C 7.716783 6.596157 5.684733 0.000000 20 C 3.586202 2.529904 1.466102 4.218718 0.000000 21 C 4.710246 3.019077 2.495746 3.708938 1.398336 22 C 5.961862 4.394209 3.763470 2.446760 2.416667 23 C 6.305749 5.193275 4.257150 1.427591 2.791128 24 C 5.523112 4.932383 3.752676 2.447506 2.416757 25 C 4.142932 3.755034 2.478439 3.710484 1.397810 26 C 3.835881 6.195941 5.728730 10.278272 6.744283 27 C 4.830310 7.195623 6.542375 10.567388 7.381229 28 C 6.072842 8.472234 7.885892 11.913039 8.757265 29 C 6.521445 8.911093 8.512928 12.926692 9.529023 30 C 5.826873 8.131251 7.910797 12.699472 9.051426 31 C 4.498170 6.779366 6.559652 11.438746 7.716909 32 H 7.041873 8.472489 7.687839 10.028474 7.976841 33 H 5.486506 7.219275 7.030815 11.441043 8.015868 34 H 2.499290 4.248594 3.235819 7.107151 3.829732 35 H 2.116380 4.256175 4.324142 9.775926 5.689608 36 H 3.480422 1.076117 2.205471 6.591116 2.929990 37 H 4.816358 2.727219 2.719262 4.572410 2.154273 38 H 6.848216 5.055525 4.635055 2.665472 3.396736 39 H 6.161921 5.868919 4.619266 2.667241 3.396718 40 H 3.759910 4.022169 2.674830 4.582819 2.143284 41 H 4.852105 7.114969 6.285747 9.841369 6.944652 42 H 7.578650 9.970333 9.585080 13.951141 10.598097 43 H 6.471046 8.676977 8.598059 13.566712 9.808775 44 H 3.053484 4.677373 4.603464 9.537724 5.744083 45 H 2.624335 3.932628 3.446427 7.851371 4.303870 46 H 2.746564 4.786113 4.151347 8.491232 5.029565 47 H 2.699298 4.521232 4.398703 9.388371 5.566660 48 H 3.427558 5.711556 5.380189 10.165706 6.484562 21 22 23 24 25 21 C 0.000000 22 C 1.381303 0.000000 23 C 2.404390 1.398337 0.000000 24 C 2.781869 2.420553 1.397231 0.000000 25 C 2.408776 2.782356 2.404696 1.382454 0.000000 26 C 8.007222 9.051432 9.016046 7.918431 6.707095 27 C 8.709379 9.628527 9.397763 8.183404 7.088130 28 C 10.086131 11.010520 10.763094 9.530561 8.454667 29 C 10.813906 11.834854 11.716596 10.544957 9.392340 30 C 10.264217 11.378115 11.420438 10.347859 9.114923 31 C 8.905976 10.038632 10.135226 9.111959 7.852296 32 H 8.853224 9.413791 9.168798 8.320352 7.689317 33 H 8.956705 10.008003 10.215113 9.402718 8.279718 34 H 5.159588 6.037905 5.864193 4.736729 3.559925 35 H 6.792593 8.056835 8.378165 7.518237 6.146713 36 H 2.916610 4.236833 5.260043 5.275235 4.280759 37 H 1.080888 2.127875 3.379790 3.862564 3.392350 38 H 2.141183 1.080194 2.150646 3.398155 3.862517 39 H 3.862118 3.398445 2.149760 1.080264 2.142013 40 H 3.385531 3.862121 3.385276 2.138070 1.079803 41 H 8.297140 9.104717 8.740598 7.468763 6.470323 42 H 11.889246 12.901853 12.758336 11.567230 10.433538 43 H 10.969087 12.132922 12.260959 11.239309 9.976889 44 H 6.680071 7.854660 8.207229 7.468758 6.224845 45 H 5.268887 6.322171 6.562068 5.817041 4.655306 46 H 6.385166 7.361229 7.229857 6.070822 4.848279 47 H 6.767865 7.911606 8.050628 7.078480 5.775046 48 H 7.792646 8.882091 8.866102 7.747298 6.475210 26 27 28 29 30 26 C 0.000000 27 C 1.390974 0.000000 28 C 2.398553 1.382493 0.000000 29 C 2.816593 2.424824 1.382418 0.000000 30 C 2.437428 2.783543 2.377344 1.387760 0.000000 31 C 1.389649 2.373121 2.711412 2.385360 1.380267 32 H 5.181591 5.190063 5.788718 6.347204 6.333924 33 H 3.341162 4.232702 4.654089 4.373084 3.502692 34 H 3.182467 3.590717 4.972615 5.854644 5.615744 35 H 2.705986 3.933710 4.871390 4.943282 4.033917 36 H 7.240385 8.265059 9.534631 9.938427 9.110617 37 H 8.298702 9.138664 10.496813 11.108296 10.435498 38 H 10.023031 10.647658 12.030123 12.821224 12.315506 39 H 8.149996 8.233631 9.533699 10.642840 10.585251 40 H 5.897188 6.156892 7.504496 8.498106 8.317931 41 H 2.141243 1.078141 2.142053 3.396452 3.861590 42 H 3.895956 3.395569 2.139760 1.079625 2.158681 43 H 3.400383 3.862822 3.371880 2.159483 1.079872 44 H 2.889292 4.187655 5.164582 5.223021 4.249439 45 H 3.444772 4.436957 5.672723 6.126080 5.450765 46 H 3.359750 3.610837 4.716969 5.486495 5.327251 47 H 3.997167 4.609930 5.521640 5.913178 5.451786 48 H 2.664283 3.035608 3.793175 4.215423 3.954742 31 32 33 34 35 31 C 0.000000 32 H 5.775336 0.000000 33 H 2.890216 4.150372 0.000000 34 H 4.417334 5.326730 5.203810 0.000000 35 H 2.800672 7.019484 4.411816 3.506735 0.000000 36 H 7.762597 9.322018 8.067168 5.284541 5.197369 37 H 9.059846 9.268223 9.006347 5.695362 6.809014 38 H 10.961909 10.206100 10.798128 7.061516 8.926168 39 H 9.420821 8.361110 9.790622 5.004214 8.050926 40 H 7.112455 7.204272 7.773188 2.756549 5.598140 41 H 3.357862 5.097358 4.930189 3.151534 4.410572 42 H 3.376595 7.039369 5.146317 6.903623 5.940897 43 H 2.128961 7.015295 3.745049 6.533316 4.526040 44 H 2.959049 5.149769 2.561917 3.529463 2.458786 45 H 4.128840 4.662820 3.719846 2.380836 3.250667 46 H 4.355596 7.433044 6.362942 2.578643 3.053567 47 H 4.505465 8.585800 6.688229 3.867776 2.511729 48 H 3.204950 7.618943 5.748769 3.673220 2.477839 36 37 38 39 40 36 H 0.000000 37 H 2.287907 0.000000 38 H 4.694714 2.453328 0.000000 39 H 6.287265 4.942782 4.288924 0.000000 40 H 4.749839 4.283519 4.942297 2.469027 0.000000 41 H 8.188784 8.838789 10.148485 7.414594 5.486734 42 H 10.992846 12.186783 13.892829 11.626928 9.519806 43 H 9.603467 11.054686 13.035694 11.530899 9.226473 44 H 5.543762 6.665405 8.648602 8.022684 5.827572 45 H 4.835613 5.433397 7.158826 6.358124 4.326023 46 H 5.800868 6.826549 8.385444 6.291812 3.964331 47 H 5.420571 6.963413 8.842812 7.485712 5.107097 48 H 6.713824 8.082346 9.872801 8.001315 5.628466 41 42 43 44 45 41 H 0.000000 42 H 4.276149 0.000000 43 H 4.940935 2.519011 0.000000 44 H 4.648468 6.232316 4.700544 0.000000 45 H 4.481876 7.183138 6.115289 1.768094 0.000000 46 H 3.370331 6.438533 6.192198 4.652465 4.323713 47 H 4.719007 6.816869 6.080541 4.775775 4.900496 48 H 3.311723 5.104864 4.712786 4.429419 4.772160 46 47 48 46 H 0.000000 47 H 1.770295 0.000000 48 H 1.768126 1.767408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391445 0.0703862 0.0656472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.5847166754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.5448999523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.002058 -0.000159 0.002276 Rot= 1.000000 0.000070 -0.000096 -0.000017 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= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2371 1183. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55025131 A.U. after 9 cycles NFock= 9 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 -0.000018895 -0.000000980 -0.000065735 2 9 -0.000399552 -0.000109908 -0.000055209 3 9 -0.000276564 0.000122688 0.000170880 4 8 -0.000421110 -0.000070817 0.000283847 5 7 -0.000380195 -0.000573908 0.000149856 6 7 -0.000029580 0.000207893 -0.000165294 7 7 -0.000154427 -0.000325693 0.000166158 8 7 -0.000068977 -0.000040601 -0.000113425 9 7 -0.000200163 0.000075232 -0.000082565 10 6 0.000294468 0.000155730 -0.000049443 11 6 0.000096027 0.000323663 -0.000029278 12 6 0.000259832 0.000157822 0.000055495 13 6 0.000204062 0.000000442 0.000077803 14 6 0.000226245 0.000012824 0.000069027 15 6 -0.000037449 0.000003296 0.000035464 16 6 -0.000025841 -0.000029281 0.000020374 17 6 0.000032404 0.000097237 0.000060641 18 6 0.000062064 -0.000076345 -0.000051297 19 6 0.000327706 -0.000120487 0.000106361 20 6 0.000034164 0.000002781 -0.000007723 21 6 0.000121389 -0.000102219 -0.000109548 22 6 -0.000020330 0.000047545 -0.000252425 23 6 0.000000248 -0.000045042 0.000096979 24 6 -0.000226240 0.000094110 0.000087759 25 6 -0.000045920 0.000050777 0.000074312 26 6 0.000031160 0.000024746 -0.000107492 27 6 -0.000098588 -0.000114564 0.000006388 28 6 0.000266693 -0.000081177 -0.000264099 29 6 0.000015005 -0.000037055 0.000042441 30 6 0.000003847 -0.000041979 0.000062228 31 6 0.000198146 0.000056915 -0.000139107 32 1 0.000027642 0.000012264 0.000010701 33 1 0.000031625 0.000017116 -0.000025015 34 1 0.000117572 0.000130515 -0.000141898 35 1 -0.000092086 0.000196828 -0.000096961 36 1 0.000007367 0.000010623 -0.000011546 37 1 -0.000042422 0.000026722 0.000004601 38 1 0.000057045 -0.000033058 0.000026376 39 1 0.000024974 -0.000014479 0.000049883 40 1 -0.000039893 0.000021911 -0.000014708 41 1 0.000004570 0.000067190 0.000058578 42 1 0.000040360 -0.000016238 0.000011794 43 1 -0.000019145 0.000016026 0.000017338 44 1 0.000039417 -0.000043366 -0.000029975 45 1 0.000037822 -0.000055028 0.000062891 46 1 0.000005738 0.000042869 -0.000011908 47 1 -0.000015637 -0.000047502 0.000007054 48 1 0.000045424 0.000003964 0.000009424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573908 RMS 0.000133207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345811 RMS 0.000095982 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= -2.08D-05 DEPred=-2.81D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 4.2426D-01 1.4020D-01 Trust test= 7.40D-01 RLast= 4.67D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00380 0.00538 0.00731 0.00935 Eigenvalues --- 0.01175 0.01242 0.01395 0.01584 0.01716 Eigenvalues --- 0.01729 0.01750 0.01787 0.01845 0.01940 Eigenvalues --- 0.02095 0.02123 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02241 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02296 0.02297 Eigenvalues --- 0.02301 0.02317 0.02318 0.02394 0.02489 Eigenvalues --- 0.02543 0.02584 0.03147 0.04356 0.04752 Eigenvalues --- 0.05121 0.05251 0.05450 0.05636 0.05694 Eigenvalues --- 0.05928 0.07076 0.07382 0.09651 0.12688 Eigenvalues --- 0.15660 0.15806 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16051 0.16923 Eigenvalues --- 0.17322 0.19026 0.20853 0.21998 0.22346 Eigenvalues --- 0.22387 0.22901 0.23440 0.23500 0.23655 Eigenvalues --- 0.23802 0.24450 0.24577 0.24882 0.24950 Eigenvalues --- 0.24995 0.24997 0.24999 0.25000 0.25168 Eigenvalues --- 0.26626 0.27300 0.28861 0.29511 0.29999 Eigenvalues --- 0.31114 0.32146 0.33500 0.34822 0.34945 Eigenvalues --- 0.34981 0.35043 0.35086 0.35483 0.35830 Eigenvalues --- 0.35942 0.35950 0.35995 0.36004 0.36037 Eigenvalues --- 0.36140 0.36219 0.36309 0.36388 0.36477 Eigenvalues --- 0.38763 0.39453 0.41211 0.42172 0.42914 Eigenvalues --- 0.43605 0.43978 0.45023 0.45839 0.46079 Eigenvalues --- 0.47292 0.47305 0.47454 0.47884 0.47937 Eigenvalues --- 0.48420 0.48813 0.48882 0.49821 0.52670 Eigenvalues --- 0.53046 0.53533 0.54480 0.56627 0.59833 Eigenvalues --- 0.63545 0.65298 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.78722165D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76113 0.58312 -0.21466 -0.33326 0.20367 Iteration 1 RMS(Cart)= 0.01428770 RMS(Int)= 0.00004085 Iteration 2 RMS(Cart)= 0.00007460 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27506 -0.00004 -0.00019 -0.00032 -0.00051 3.27455 R2 3.23681 0.00006 0.00017 0.00014 0.00031 3.23712 R3 2.56429 0.00022 0.00013 0.00028 0.00040 2.56469 R4 2.53662 -0.00035 -0.00013 -0.00025 -0.00038 2.53624 R5 2.65188 -0.00025 -0.00013 -0.00018 -0.00032 2.65156 R6 1.83512 -0.00020 0.00005 -0.00024 -0.00019 1.83493 R7 2.54789 0.00012 -0.00047 0.00012 -0.00035 2.54754 R8 2.53953 0.00019 0.00038 0.00012 0.00050 2.54003 R9 2.72289 -0.00022 -0.00022 -0.00028 -0.00050 2.72240 R10 2.49172 0.00004 -0.00004 0.00011 0.00006 2.49178 R11 2.56319 -0.00013 -0.00001 -0.00029 -0.00030 2.56289 R12 2.48840 -0.00010 -0.00060 -0.00003 -0.00063 2.48777 R13 2.45820 -0.00011 0.00016 -0.00023 -0.00006 2.45814 R14 2.60065 -0.00008 0.00004 -0.00031 -0.00027 2.60038 R15 2.19027 -0.00021 -0.00005 -0.00013 -0.00018 2.19009 R16 2.03552 0.00003 -0.00016 0.00005 -0.00010 2.03542 R17 2.03581 -0.00001 0.00000 0.00002 0.00002 2.03583 R18 2.92473 -0.00000 0.00044 -0.00059 -0.00015 2.92458 R19 2.05357 -0.00005 0.00015 0.00003 0.00017 2.05374 R20 2.05483 0.00008 -0.00013 0.00042 0.00029 2.05512 R21 2.94983 -0.00022 0.00104 -0.00219 -0.00115 2.94868 R22 2.86632 0.00013 -0.00073 0.00053 -0.00020 2.86612 R23 2.88960 -0.00002 0.00005 -0.00006 -0.00001 2.88959 R24 2.83361 -0.00016 0.00065 -0.00136 -0.00071 2.83290 R25 2.05956 0.00021 0.00009 0.00029 0.00038 2.05993 R26 2.05636 -0.00002 -0.00007 0.00003 -0.00004 2.05633 R27 2.05703 0.00004 0.00010 0.00012 0.00023 2.05725 R28 2.05699 -0.00001 -0.00001 -0.00009 -0.00010 2.05689 R29 2.58337 0.00004 -0.00012 0.00027 0.00015 2.58352 R30 2.03357 -0.00002 -0.00007 -0.00005 -0.00011 2.03345 R31 2.77053 -0.00001 0.00013 -0.00002 0.00011 2.77064 R32 2.69776 0.00012 0.00014 0.00030 0.00045 2.69820 R33 2.64247 -0.00013 -0.00014 -0.00026 -0.00040 2.64207 R34 2.64148 -0.00016 -0.00018 -0.00041 -0.00059 2.64089 R35 2.61028 -0.00002 0.00008 0.00005 0.00013 2.61041 R36 2.04258 0.00005 0.00004 0.00009 0.00013 2.04271 R37 2.64247 -0.00011 -0.00020 -0.00030 -0.00050 2.64197 R38 2.04127 0.00002 -0.00001 0.00001 -0.00000 2.04127 R39 2.64038 -0.00011 -0.00015 -0.00024 -0.00039 2.63999 R40 2.61246 0.00002 0.00011 0.00013 0.00023 2.61269 R41 2.04140 0.00001 -0.00003 -0.00001 -0.00005 2.04136 R42 2.04053 0.00001 -0.00001 0.00002 0.00001 2.04054 R43 2.62856 -0.00005 -0.00019 -0.00010 -0.00029 2.62827 R44 2.62606 0.00013 -0.00018 0.00038 0.00020 2.62626 R45 2.61253 0.00002 -0.00005 -0.00004 -0.00009 2.61245 R46 2.03739 -0.00002 0.00006 -0.00007 -0.00001 2.03739 R47 2.61239 -0.00009 0.00000 -0.00027 -0.00026 2.61213 R48 2.62249 0.00002 0.00007 0.00007 0.00014 2.62262 R49 2.04020 -0.00001 -0.00002 -0.00005 -0.00008 2.04012 R50 2.60833 -0.00007 -0.00008 -0.00013 -0.00021 2.60812 R51 2.04066 0.00002 0.00001 0.00004 0.00005 2.04071 A1 1.56152 -0.00007 0.00024 -0.00067 -0.00043 1.56109 A2 1.85872 0.00010 -0.00015 0.00101 0.00086 1.85958 A3 1.91635 -0.00023 0.00082 -0.00042 0.00041 1.91676 A4 2.12332 0.00013 -0.00070 0.00061 -0.00008 2.12323 A5 2.24086 0.00011 -0.00011 -0.00019 -0.00031 2.24055 A6 1.78250 0.00023 -0.00164 0.00052 -0.00112 1.78139 A7 1.78393 0.00024 -0.00119 0.00044 -0.00074 1.78318 A8 1.95869 0.00002 0.00067 -0.00051 0.00016 1.95886 A9 2.01409 -0.00023 0.00182 -0.00053 0.00129 2.01538 A10 2.12023 0.00012 -0.00099 0.00027 -0.00072 2.11951 A11 2.14883 0.00011 -0.00083 0.00026 -0.00057 2.14826 A12 1.92786 -0.00002 0.00018 -0.00002 0.00017 1.92803 A13 2.13773 0.00005 0.00024 0.00040 0.00064 2.13837 A14 2.21752 -0.00003 -0.00042 -0.00037 -0.00079 2.21672 A15 1.97260 0.00009 0.00039 0.00038 0.00077 1.97337 A16 1.88192 -0.00001 -0.00065 0.00007 -0.00058 1.88134 A17 1.88145 -0.00002 -0.00033 0.00058 0.00025 1.88171 A18 1.93075 -0.00001 0.00017 -0.00040 -0.00023 1.93052 A19 1.89591 -0.00008 0.00005 -0.00081 -0.00076 1.89516 A20 1.89948 0.00003 0.00037 0.00021 0.00058 1.90006 A21 1.91651 -0.00023 0.00076 -0.00150 -0.00075 1.91576 A22 1.92852 0.00009 0.00215 -0.00301 -0.00087 1.92766 A23 1.86453 0.00007 -0.00151 0.00178 0.00027 1.86480 A24 1.90194 0.00006 0.00113 -0.00112 0.00000 1.90194 A25 1.93901 0.00030 -0.00065 0.00215 0.00150 1.94050 A26 1.91335 -0.00029 -0.00190 0.00173 -0.00017 1.91319 A27 1.94069 0.00005 0.00018 -0.00000 0.00017 1.94086 A28 1.91894 -0.00002 0.00374 -0.00511 -0.00138 1.91756 A29 1.87922 -0.00007 -0.00187 0.00183 -0.00005 1.87917 A30 1.91642 -0.00007 -0.00019 -0.00062 -0.00082 1.91560 A31 1.91218 0.00002 -0.00094 0.00181 0.00087 1.91305 A32 1.89552 0.00009 -0.00098 0.00224 0.00126 1.89678 A33 1.91686 -0.00005 -0.00004 -0.00021 -0.00025 1.91662 A34 1.92801 0.00005 0.00030 0.00030 0.00060 1.92861 A35 1.92802 -0.00001 -0.00021 -0.00002 -0.00023 1.92779 A36 1.89956 0.00000 0.00004 -0.00012 -0.00008 1.89948 A37 1.89617 -0.00001 -0.00015 -0.00023 -0.00038 1.89579 A38 1.89459 0.00001 0.00005 0.00028 0.00032 1.89491 A39 1.98529 0.00008 -0.00056 0.00094 0.00038 1.98567 A40 2.14605 0.00017 -0.00056 0.00153 0.00097 2.14702 A41 2.15180 -0.00025 0.00107 -0.00240 -0.00133 2.15047 A42 1.92902 0.00001 0.00009 0.00033 0.00043 1.92944 A43 2.10875 -0.00001 0.00001 -0.00037 -0.00036 2.10839 A44 2.24520 -0.00000 -0.00013 0.00008 -0.00005 2.24515 A45 1.99019 -0.00003 -0.00045 -0.00009 -0.00054 1.98965 A46 2.08579 -0.00002 0.00031 -0.00024 0.00007 2.08586 A47 2.20714 0.00006 0.00013 0.00035 0.00048 2.20762 A48 2.11532 0.00006 0.00005 0.00034 0.00039 2.11571 A49 2.09158 0.00002 0.00017 -0.00002 0.00015 2.09173 A50 2.07629 -0.00007 -0.00022 -0.00032 -0.00054 2.07574 A51 2.10802 0.00004 0.00012 0.00018 0.00030 2.10832 A52 2.09661 -0.00003 -0.00017 -0.00014 -0.00030 2.09630 A53 2.07842 -0.00000 0.00004 -0.00004 -0.00000 2.07842 A54 2.09028 0.00009 0.00015 0.00030 0.00045 2.09073 A55 2.10129 0.00003 0.00014 0.00022 0.00037 2.10165 A56 2.09158 -0.00012 -0.00029 -0.00052 -0.00081 2.09077 A57 2.09353 0.00010 0.00015 0.00028 0.00043 2.09397 A58 2.09594 0.00007 0.00015 0.00034 0.00049 2.09643 A59 2.09371 -0.00017 -0.00030 -0.00062 -0.00092 2.09279 A60 2.09067 0.00011 0.00020 0.00043 0.00063 2.09130 A61 2.09167 -0.00011 -0.00028 -0.00051 -0.00079 2.09088 A62 2.10085 0.00000 0.00008 0.00008 0.00016 2.10100 A63 2.10737 0.00001 0.00005 0.00003 0.00008 2.10745 A64 2.08085 -0.00005 -0.00010 -0.00032 -0.00042 2.08043 A65 2.09494 0.00004 0.00005 0.00029 0.00034 2.09528 A66 2.10266 -0.00022 -0.00015 -0.00071 -0.00087 2.10179 A67 2.13538 0.00023 -0.00019 0.00075 0.00056 2.13594 A68 2.04514 -0.00001 0.00034 -0.00004 0.00031 2.04544 A69 2.08958 0.00004 -0.00017 0.00007 -0.00010 2.08948 A70 2.08980 -0.00007 -0.00006 -0.00014 -0.00020 2.08960 A71 2.10379 0.00003 0.00023 0.00007 0.00029 2.10409 A72 2.06966 0.00006 0.00002 0.00007 0.00009 2.06976 A73 2.07436 -0.00002 0.00001 -0.00011 -0.00010 2.07426 A74 2.13916 -0.00003 -0.00003 0.00003 0.00000 2.13916 A75 2.06347 0.00003 0.00008 -0.00002 0.00006 2.06353 A76 2.09804 -0.00006 -0.00010 -0.00008 -0.00018 2.09785 A77 2.12166 0.00003 0.00003 0.00010 0.00013 2.12178 A78 2.07743 0.00003 -0.00005 0.00013 0.00009 2.07752 A79 2.12266 0.00001 0.00010 -0.00001 0.00009 2.12276 A80 2.08308 -0.00004 -0.00006 -0.00012 -0.00018 2.08290 A81 2.07461 0.00017 -0.00011 0.00065 0.00054 2.07515 A82 2.05674 -0.00011 0.00029 -0.00042 -0.00013 2.05661 A83 2.15157 -0.00005 -0.00017 -0.00018 -0.00035 2.15122 A84 3.14218 -0.00016 -0.00189 -0.00051 -0.00241 3.13977 A85 3.14205 0.00006 0.00266 -0.00283 -0.00018 3.14187 D1 -0.00044 0.00004 0.00240 -0.00358 -0.00119 -0.00163 D2 3.13098 0.00003 -0.00334 0.00451 0.00118 3.13215 D3 0.00676 -0.00004 -0.00174 0.00249 0.00075 0.00750 D4 -3.11390 -0.00001 -0.00061 0.00045 -0.00016 -3.11407 D5 1.20338 -0.00015 -0.00092 0.00188 0.00096 1.20434 D6 -0.89513 -0.00013 -0.00417 0.00616 0.00198 -0.89314 D7 -2.97539 0.00012 -0.00218 0.00469 0.00250 -2.97289 D8 0.00648 -0.00001 -0.00026 0.00045 0.00019 0.00667 D9 3.07595 0.00002 -0.00007 0.00051 0.00044 3.07639 D10 -0.00858 0.00001 -0.00004 -0.00003 -0.00008 -0.00866 D11 -3.13775 0.00000 -0.00007 -0.00098 -0.00105 -3.13880 D12 -3.07183 -0.00002 -0.00022 -0.00015 -0.00037 -3.07220 D13 0.08219 -0.00003 -0.00025 -0.00110 -0.00135 0.08084 D14 -1.38324 0.00007 0.00012 0.00468 0.00480 -1.37844 D15 2.76031 0.00003 0.00011 0.00489 0.00500 2.76531 D16 0.71223 0.00001 0.00020 0.00430 0.00450 0.71673 D17 1.67174 0.00008 0.00038 0.00476 0.00514 1.67688 D18 -0.46790 0.00004 0.00038 0.00497 0.00534 -0.46255 D19 -2.51598 0.00002 0.00046 0.00438 0.00484 -2.51114 D20 -0.00255 0.00001 0.00048 -0.00073 -0.00025 -0.00280 D21 3.13106 -0.00001 0.00017 -0.00022 -0.00004 3.13102 D22 -0.00235 -0.00000 -0.00050 0.00072 0.00021 -0.00214 D23 -3.13581 0.00001 -0.00019 0.00019 0.00000 -3.13581 D24 0.00643 -0.00000 0.00030 -0.00038 -0.00008 0.00635 D25 3.13488 0.00001 0.00033 0.00063 0.00096 3.13585 D26 -0.00604 -0.00002 -0.00235 0.00363 0.00128 -0.00476 D27 -3.13742 -0.00002 0.00342 -0.00452 -0.00110 -3.13852 D28 0.01154 -0.00001 0.00097 -0.00167 -0.00070 0.01084 D29 -3.14103 0.00000 0.00073 -0.00068 0.00005 -3.14099 D30 1.22786 0.00002 -0.00177 -0.00032 -0.00209 1.22577 D31 -2.94075 0.00003 0.00205 -0.00567 -0.00362 -2.94437 D32 -0.83087 -0.00011 0.00002 -0.00290 -0.00288 -0.83375 D33 -2.94315 0.00006 -0.00222 -0.00026 -0.00248 -2.94563 D34 -0.82858 0.00007 0.00160 -0.00560 -0.00400 -0.83258 D35 1.28131 -0.00006 -0.00043 -0.00283 -0.00326 1.27804 D36 -0.85931 0.00004 -0.00164 -0.00074 -0.00238 -0.86169 D37 1.25527 0.00005 0.00218 -0.00609 -0.00391 1.25136 D38 -2.91804 -0.00008 0.00015 -0.00332 -0.00317 -2.92120 D39 -0.97148 -0.00006 -0.00482 -0.00211 -0.00692 -0.97840 D40 1.15469 -0.00013 -0.00240 -0.00638 -0.00878 1.14591 D41 -3.06632 -0.00008 -0.00259 -0.00548 -0.00807 -3.07439 D42 -3.07870 0.00013 -0.00781 0.00234 -0.00547 -3.08417 D43 -0.95253 0.00006 -0.00539 -0.00193 -0.00732 -0.95985 D44 1.10965 0.00012 -0.00558 -0.00103 -0.00661 1.10304 D45 1.07897 -0.00009 -0.00653 -0.00068 -0.00721 1.07176 D46 -3.07805 -0.00016 -0.00412 -0.00495 -0.00907 -3.08711 D47 -1.01588 -0.00011 -0.00430 -0.00405 -0.00835 -1.02422 D48 0.08361 -0.00014 -0.00397 -0.00711 -0.01107 0.07253 D49 -3.06326 -0.00021 -0.00434 -0.00703 -0.01137 -3.07463 D50 2.17358 -0.00021 -0.00435 -0.00661 -0.01096 2.16262 D51 -0.97329 -0.00028 -0.00473 -0.00653 -0.01125 -0.98454 D52 -2.00646 -0.00013 -0.00461 -0.00549 -0.01010 -2.01656 D53 1.12986 -0.00021 -0.00499 -0.00541 -0.01040 1.11946 D54 1.01771 -0.00002 0.00249 -0.00481 -0.00232 1.01538 D55 3.11317 -0.00002 0.00270 -0.00490 -0.00220 3.11098 D56 -1.07355 0.00002 0.00283 -0.00437 -0.00155 -1.07510 D57 -1.10993 0.00002 -0.00221 0.00207 -0.00014 -1.11007 D58 0.98554 0.00003 -0.00200 0.00198 -0.00002 0.98552 D59 3.08200 0.00007 -0.00188 0.00251 0.00063 3.08263 D60 3.09289 -0.00006 -0.00032 -0.00140 -0.00171 3.09118 D61 -1.09483 -0.00005 -0.00010 -0.00148 -0.00159 -1.09641 D62 1.00163 -0.00001 0.00002 -0.00096 -0.00094 1.00069 D63 2.31136 -0.00005 -0.00375 -0.00033 -0.00407 2.30728 D64 -0.84138 -0.00005 -0.01004 0.00856 -0.00148 -0.84285 D65 -1.83127 -0.00005 -0.00118 -0.00412 -0.00530 -1.83657 D66 1.29918 -0.00005 -0.00748 0.00477 -0.00271 1.29648 D67 0.25929 -0.00001 -0.00304 -0.00093 -0.00397 0.25532 D68 -2.89345 -0.00001 -0.00933 0.00796 -0.00137 -2.89482 D69 -0.01166 0.00004 0.00085 -0.00105 -0.00021 -0.01186 D70 -3.14137 0.00003 0.00111 -0.00211 -0.00101 3.14081 D71 3.10692 0.00001 -0.00040 0.00119 0.00079 3.10771 D72 -0.02279 -0.00001 -0.00014 0.00013 -0.00001 -0.02280 D73 2.89406 0.00003 0.00002 0.00361 0.00363 2.89769 D74 -0.24755 0.00003 -0.00017 0.00411 0.00394 -0.24361 D75 -0.26000 0.00005 -0.00025 0.00472 0.00447 -0.25554 D76 2.88157 0.00005 -0.00045 0.00522 0.00478 2.88635 D77 3.13226 0.00000 -0.00022 0.00074 0.00052 3.13279 D78 -0.02716 -0.00000 -0.00034 0.00055 0.00021 -0.02695 D79 -0.00932 0.00000 -0.00003 0.00024 0.00021 -0.00910 D80 3.11445 -0.00000 -0.00015 0.00005 -0.00010 3.11435 D81 -3.13551 -0.00000 0.00027 -0.00063 -0.00036 -3.13588 D82 -0.00136 0.00000 0.00010 -0.00034 -0.00023 -0.00159 D83 0.00607 -0.00000 0.00008 -0.00014 -0.00006 0.00601 D84 3.14022 0.00000 -0.00008 0.00015 0.00007 3.14029 D85 0.00603 -0.00000 -0.00004 -0.00019 -0.00022 0.00581 D86 3.13861 -0.00000 -0.00007 -0.00022 -0.00028 3.13833 D87 -3.11791 0.00000 0.00009 0.00000 0.00009 -3.11782 D88 0.01466 0.00000 0.00006 -0.00003 0.00003 0.01469 D89 3.13945 0.00000 0.00001 -0.00001 -0.00000 3.13945 D90 0.00058 0.00000 0.00005 0.00003 0.00008 0.00066 D91 0.00682 0.00000 0.00004 0.00001 0.00005 0.00688 D92 -3.13205 0.00000 0.00008 0.00006 0.00014 -3.13191 D93 3.14054 0.00000 0.00004 0.00012 0.00015 3.14069 D94 0.00182 -0.00000 -0.00000 -0.00014 -0.00015 0.00167 D95 -0.00378 0.00000 -0.00000 0.00007 0.00007 -0.00371 D96 3.14068 -0.00000 -0.00004 -0.00019 -0.00023 3.14046 D97 0.00040 -0.00000 -0.00006 -0.00002 -0.00008 0.00032 D98 -3.13369 -0.00000 0.00010 -0.00031 -0.00021 -3.13390 D99 3.13911 0.00000 -0.00002 0.00024 0.00022 3.13933 D100 0.00501 0.00000 0.00014 -0.00005 0.00009 0.00510 D101 3.13317 0.00000 0.00009 0.00027 0.00037 3.13353 D102 -0.01239 -0.00006 -0.00061 -0.00078 -0.00139 -0.01378 D103 -0.00342 0.00008 0.00045 0.00019 0.00064 -0.00277 D104 3.13421 0.00001 -0.00025 -0.00086 -0.00111 3.13310 D105 0.03305 -0.00017 -0.00062 -0.00238 -0.00300 0.03005 D106 -3.13355 0.00002 0.00010 0.00008 0.00018 -3.13337 D107 -3.11366 -0.00025 -0.00098 -0.00230 -0.00329 -3.11694 D108 0.00293 -0.00006 -0.00026 0.00016 -0.00011 0.00282 D109 -3.14049 -0.00003 -0.00011 -0.00006 -0.00017 -3.14066 D110 -0.00075 -0.00004 -0.00037 -0.00029 -0.00066 -0.00141 D111 0.00510 0.00004 0.00060 0.00100 0.00160 0.00669 D112 -3.13835 0.00003 0.00033 0.00078 0.00111 -3.13724 D113 -3.13795 -0.00003 -0.00019 -0.00021 -0.00039 -3.13834 D114 -0.00294 0.00001 -0.00022 -0.00019 -0.00041 -0.00336 D115 0.00550 -0.00003 0.00007 0.00002 0.00010 0.00560 D116 3.14051 0.00001 0.00004 0.00004 0.00007 3.14058 D117 -0.00589 0.00004 0.00013 0.00032 0.00045 -0.00545 D118 3.13140 0.00008 0.00013 0.00047 0.00060 3.13200 D119 -3.14080 0.00000 0.00016 0.00031 0.00047 -3.14034 D120 -0.00351 0.00004 0.00017 0.00045 0.00062 -0.00289 D121 3.11862 0.00019 0.00068 0.00203 0.00271 3.12133 D122 0.00179 -0.00000 -0.00003 -0.00042 -0.00045 0.00135 D123 -0.01877 0.00016 0.00067 0.00189 0.00256 -0.01621 D124 -3.13560 -0.00003 -0.00004 -0.00056 -0.00060 -3.13620 Item Value Threshold Converged? Maximum Force 0.000346 0.000002 NO RMS Force 0.000096 0.000001 NO Maximum Displacement 0.060786 0.000006 NO RMS Displacement 0.014289 0.000004 NO Predicted change in Energy=-1.377459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.908608 8.076103 6.692326 2 9 0 -1.730972 11.011793 3.020851 3 9 0 2.322991 9.204226 -0.072939 4 8 0 1.174638 8.326361 4.479680 5 7 0 1.079557 11.281104 4.996568 6 7 0 2.348745 11.063515 5.395552 7 7 0 2.195426 13.000267 4.237211 8 7 0 -0.475704 7.328686 6.507477 9 7 0 3.577098 4.022037 12.034188 10 6 0 2.973305 12.121725 4.917218 11 6 0 1.009960 12.431834 4.305444 12 6 0 0.035992 10.317281 5.236214 13 6 0 0.057291 9.138614 4.233506 14 6 0 -1.259499 8.316092 4.389382 15 6 0 -1.256429 7.089102 3.476888 16 6 0 -1.425883 7.886284 5.815881 17 6 0 -2.173559 7.352087 8.059774 18 6 0 -0.874674 7.022927 7.788446 19 6 0 2.824034 4.531901 11.315792 20 6 0 0.074283 6.388163 8.708324 21 6 0 -0.180804 6.322750 10.081424 22 6 0 0.714553 5.713446 10.938904 23 6 0 1.894553 5.160312 10.432699 24 6 0 2.163525 5.226622 9.063416 25 6 0 1.258754 5.835587 8.213667 26 6 0 0.181215 9.635690 2.805961 27 6 0 1.219314 9.192377 1.993433 28 6 0 1.312840 9.647622 0.691448 29 6 0 0.406027 10.537911 0.147604 30 6 0 -0.631225 10.991180 0.950556 31 6 0 -0.721278 10.534369 2.249805 32 1 0 4.029268 12.268069 5.071050 33 1 0 0.087378 12.804443 3.892392 34 1 0 1.015688 7.888174 5.331489 35 1 0 -2.090786 8.968642 4.122186 36 1 0 -2.731545 7.193722 8.966124 37 1 0 -1.078928 6.766212 10.487845 38 1 0 0.512688 5.669065 11.999139 39 1 0 3.076307 4.799584 8.674336 40 1 0 1.459586 5.882615 7.153741 41 1 0 1.947325 8.500720 2.385852 42 1 0 0.516165 10.869147 -0.873991 43 1 0 -1.365104 11.693807 0.584614 44 1 0 -0.915669 10.840237 5.191749 45 1 0 0.173003 9.921155 6.239717 46 1 0 -0.398364 6.460625 3.706755 47 1 0 -2.165810 6.507300 3.617227 48 1 0 -1.196027 7.391527 2.433034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846115 0.000000 3 F 8.626187 5.410494 0.000000 4 O 4.650950 4.216906 4.776578 0.000000 5 N 5.390091 3.446021 5.617781 3.001120 0.000000 6 N 6.184336 4.720802 5.775986 3.115984 1.348099 7 N 7.505075 4.566198 5.744875 4.790219 2.185706 8 N 2.551827 5.224704 7.392713 2.798383 4.508136 9 N 9.329273 12.580642 13.229149 9.020511 10.414407 10 C 7.356288 5.192146 5.816904 4.222727 2.073457 11 C 6.326514 3.343561 5.595690 4.112467 1.344127 12 C 3.976658 2.917592 5.886965 2.415082 1.440630 13 C 3.996408 2.859583 4.866536 1.403147 2.493503 14 C 2.842658 3.059734 5.790969 2.435833 3.825069 15 C 3.747386 3.977521 5.466925 2.906285 5.033800 16 C 1.732819 4.204055 7.104170 2.956656 4.298058 17 C 1.713012 6.243403 9.475779 4.997670 5.950056 18 C 2.539202 6.274892 8.762676 4.104455 5.453959 19 C 8.173188 11.469226 12.320100 7.990674 9.408907 20 C 3.976308 7.548791 9.491969 4.780045 6.223229 21 C 4.690538 8.616371 10.848178 6.101739 7.213151 22 C 6.061589 9.836088 11.663331 6.982877 8.151281 23 C 6.750006 10.115323 11.265222 6.780899 8.226776 24 C 6.282367 9.227562 9.965929 5.621114 7.373669 25 C 4.970040 7.918138 9.008227 4.489286 6.327360 26 C 5.204147 2.365649 3.614060 2.345755 2.883257 27 C 6.353377 3.615252 2.342677 2.633135 3.660756 28 C 7.503388 4.068399 1.342122 4.014415 4.610504 29 C 7.738261 3.612045 2.345658 4.924286 4.951609 30 C 6.830232 2.344352 3.601131 4.776726 4.402391 31 C 5.528424 1.357176 4.053640 3.666352 3.368283 32 H 8.266513 6.241948 6.225684 4.902621 3.111341 33 H 6.258815 2.698069 5.803739 4.645456 2.127013 34 H 4.157799 4.758170 5.713919 0.971006 3.410018 35 H 2.840964 2.348803 6.093931 3.347137 4.020336 36 H 2.445425 7.136182 10.549650 6.055520 6.854821 37 H 4.412426 8.614298 11.359891 6.603838 7.429497 38 H 6.757319 10.685898 12.708643 8.002604 8.991792 39 H 7.105149 9.677983 9.822584 5.800831 7.715120 40 H 4.909726 7.319079 8.000217 3.633689 5.825934 41 H 6.504314 4.498730 2.584898 2.238651 3.911444 42 H 8.762380 4.498862 2.584235 5.963316 5.911902 43 H 7.264594 2.556218 4.498048 5.741212 5.060833 44 H 3.723435 2.325285 6.393934 3.346042 2.052654 45 H 3.620138 3.895601 6.707164 2.577667 2.053465 46 H 4.221934 4.791601 5.405479 2.559828 5.204314 47 H 3.531164 4.564560 6.406252 3.900180 5.934997 48 H 4.641459 3.706484 4.685004 3.268444 5.184477 6 7 8 9 10 6 N 0.000000 7 N 2.261917 0.000000 8 N 4.812778 6.667524 0.000000 9 N 9.755140 11.971236 7.609447 0.000000 10 C 1.318593 1.356223 6.115375 10.799111 0.000000 11 C 2.202948 1.316473 5.753109 11.706767 2.079702 12 C 2.435381 3.586026 3.287801 9.918770 3.462021 13 C 3.210351 4.414068 2.954804 9.970910 4.227239 14 C 4.645442 5.822470 2.464879 10.013723 5.716474 15 C 5.698641 6.887327 3.138694 10.295497 6.729970 16 C 4.951695 6.462113 1.300792 8.867332 6.172472 17 C 6.428375 8.099504 2.300627 7.743078 7.688648 18 C 5.695851 7.600354 1.376062 6.844702 7.003473 19 C 8.828201 11.055076 6.467626 1.158948 9.928216 20 C 6.164945 8.258936 2.455768 5.378628 7.459930 21 C 7.129577 9.186432 3.724510 4.819585 8.381261 22 C 7.875440 10.010166 4.864489 3.500668 9.079025 23 C 7.773477 9.996975 5.072212 2.586773 8.946816 24 C 6.896148 9.150018 4.232851 3.503527 8.086356 25 C 6.038301 8.247557 2.854606 4.822869 7.302177 26 C 3.666450 4.174435 4.410786 11.322779 4.293430 27 C 4.043659 4.526296 5.169432 11.537258 4.495117 28 C 5.020602 4.958994 6.511723 12.862030 5.170634 29 C 5.620620 5.098042 7.178060 13.921322 5.643456 30 C 5.351957 4.777917 6.657132 13.752303 5.477698 31 C 4.427274 4.305531 5.335211 12.514818 4.825425 32 H 2.092943 2.143450 6.837807 10.802167 1.077097 33 H 3.225539 2.145021 6.094230 12.473879 3.137666 34 H 3.444406 5.359358 1.979956 8.150707 4.682610 35 H 5.071429 5.885478 3.314748 10.917582 6.018225 36 H 7.316668 8.964019 3.339458 7.698804 8.557112 37 H 7.493144 9.415693 4.064921 5.621411 8.725480 38 H 8.722302 10.808592 5.821479 3.479158 9.891666 39 H 7.107503 9.365641 4.869129 3.484822 8.230449 40 H 5.542883 7.727133 2.500825 5.635989 6.798520 41 H 3.973330 4.871859 4.922654 10.761281 4.535650 42 H 6.534776 5.786707 8.246498 14.928943 6.414405 43 H 6.110243 5.265518 7.411182 14.641522 6.146248 44 H 3.278382 3.905866 3.775671 10.653253 4.103864 45 H 2.598355 4.192989 2.685779 8.942224 3.799105 46 H 5.620074 7.055214 2.933182 9.544483 6.699360 47 H 6.656030 7.846234 3.447416 10.488220 7.721544 48 H 5.901306 6.798160 4.138103 11.239144 6.777114 11 12 13 14 15 11 C 0.000000 12 C 2.507246 0.000000 13 C 3.429001 1.547621 0.000000 14 C 4.700725 2.529856 1.560376 0.000000 15 C 5.862407 3.897014 2.549281 1.529105 0.000000 16 C 5.373712 2.895313 2.504405 1.499106 2.476914 17 C 7.073444 4.652631 4.775845 3.903407 4.681146 18 C 6.703687 4.265673 4.240552 3.657048 4.328931 19 C 10.716567 8.843363 8.890189 8.886535 9.199884 20 C 7.535702 5.243566 5.252548 4.914177 5.443347 21 C 8.491217 6.283259 6.494915 6.126690 6.735292 22 C 9.445993 7.360462 7.558182 7.318939 7.839571 23 C 9.549911 7.553280 7.591602 7.511902 7.876054 24 C 8.711148 6.714811 6.562616 6.565707 6.809861 25 C 7.671152 5.517785 5.309913 5.207654 5.507678 26 C 3.279282 2.528198 1.516683 2.514800 3.000346 27 C 3.985386 3.630604 2.524107 3.557100 3.571234 28 C 4.572149 4.767985 3.792317 4.697299 4.572291 29 C 4.608613 5.106814 4.332926 5.069826 5.073675 30 C 4.003029 4.389325 3.831947 4.401857 4.690357 31 C 3.289865 3.088563 2.547424 3.128614 3.696213 32 H 3.119165 4.447371 5.125580 6.637307 7.569786 33 H 1.077315 2.827450 3.681788 4.712364 5.885881 34 H 4.658073 2.620962 1.920336 2.499430 3.039831 35 H 4.652087 2.753737 2.157665 1.090071 2.155280 36 H 7.947240 5.597152 5.827339 4.936922 5.684947 37 H 8.642038 6.436829 6.784986 6.294917 7.020632 38 H 10.255499 8.220116 8.517641 8.249593 8.819015 39 H 9.033728 7.176989 6.903811 7.037462 7.143385 40 H 7.155923 5.036844 4.593010 4.577872 4.727747 41 H 4.474052 3.882995 2.719000 3.785755 3.667024 42 H 5.432529 6.153838 5.412193 6.113441 6.030007 43 H 4.475510 5.049284 4.676177 5.088848 5.438784 44 H 2.650805 1.086793 2.181834 2.670827 4.138584 45 H 3.278020 1.087523 2.156534 2.837609 4.206783 46 H 6.164182 4.171535 2.767077 2.156453 1.088162 47 H 6.757164 4.688816 3.499399 2.165491 1.088651 48 H 5.811798 4.235059 2.804429 2.164751 1.088459 16 17 18 19 20 16 C 0.000000 17 C 2.424756 0.000000 18 C 2.222662 1.367139 0.000000 19 C 7.717688 6.597806 5.685756 0.000000 20 C 3.586236 2.530328 1.466158 4.219684 0.000000 21 C 4.710596 3.019549 2.495887 3.709428 1.398125 22 C 5.962218 4.394966 3.763744 2.447040 2.416749 23 C 6.306443 5.194631 4.257937 1.427827 2.791858 24 C 5.523055 4.933072 3.752720 2.447878 2.416650 25 C 4.142706 3.755560 2.478327 3.711183 1.397497 26 C 3.834424 6.193735 5.724211 10.268904 6.737637 27 C 4.828463 7.190184 6.532494 10.545214 7.366442 28 C 6.071468 8.468570 7.876650 11.888271 8.742333 29 C 6.520459 8.911013 8.507512 12.909196 9.519264 30 C 5.826083 8.134050 7.909680 12.692487 9.048119 31 C 4.497301 6.781723 6.559748 11.436389 7.715984 32 H 7.036582 8.460166 7.677526 10.014874 7.965235 33 H 5.493456 7.225448 7.037806 11.446883 8.022595 34 H 2.489158 4.231102 3.218502 7.095532 3.813042 35 H 2.117120 4.257311 4.325066 9.776917 5.690260 36 H 3.479716 1.076057 2.205463 6.593231 2.930539 37 H 4.816864 2.727085 2.719260 4.572828 2.153953 38 H 6.848853 5.056391 4.635477 2.665037 3.396876 39 H 6.161834 5.869757 4.619340 2.666944 3.396599 40 H 3.759054 4.022435 2.674309 4.583538 2.142748 41 H 4.849862 7.105943 6.271807 9.811421 6.924221 42 H 7.577823 9.970781 9.579439 13.931180 10.587504 43 H 6.470478 8.682289 8.599583 13.564659 9.808993 44 H 3.061976 4.687754 4.616965 9.554287 5.759103 45 H 2.622360 3.926713 3.449046 7.863751 4.311125 46 H 2.745307 4.784851 4.147681 8.485357 5.024374 47 H 2.698734 4.522161 4.396813 9.384490 5.563405 48 H 3.426554 5.711158 5.377692 10.160795 6.480717 21 22 23 24 25 21 C 0.000000 22 C 1.381371 0.000000 23 C 2.404530 1.398071 0.000000 24 C 2.780955 2.419498 1.397025 0.000000 25 C 2.407939 2.781724 2.405066 1.382578 0.000000 26 C 8.002437 9.045065 9.007313 7.907287 6.696653 27 C 8.695441 9.611409 9.377351 8.161091 7.068303 28 C 10.072606 10.992999 10.740871 9.505722 8.433167 29 C 10.807068 11.824669 11.701174 10.525697 9.375519 30 C 10.264982 11.376848 11.414448 10.337275 9.105215 31 C 8.908653 10.040086 10.133253 9.106018 7.846447 32 H 8.841684 9.401177 9.155573 8.306742 7.676497 33 H 8.965957 10.016432 10.221264 9.406022 8.283145 34 H 5.142376 6.021895 5.851152 4.725322 3.546709 35 H 6.794211 8.058155 8.379074 7.517821 6.146192 36 H 2.916979 4.237767 5.261785 5.276424 4.281730 37 H 1.080955 2.127991 3.379874 3.861714 3.391564 38 H 2.141463 1.080193 2.149910 3.396982 3.861883 39 H 3.861179 3.397248 2.149071 1.080239 2.142199 40 H 3.384660 3.861495 3.385629 2.138391 1.079809 41 H 8.276129 9.079830 8.712799 7.440183 6.445191 42 H 11.881776 12.890504 12.740957 11.545733 10.415070 43 H 10.974526 12.136762 12.259556 11.232354 9.970247 44 H 6.697510 7.872191 8.223531 7.482240 6.237517 45 H 5.275644 6.330912 6.573467 5.828730 4.665533 46 H 6.379871 7.355327 7.224030 6.064640 4.842414 47 H 6.764625 7.907821 8.046837 7.074196 5.771144 48 H 7.789148 8.877843 8.861414 7.741794 6.470133 26 27 28 29 30 26 C 0.000000 27 C 1.390819 0.000000 28 C 2.398308 1.382447 0.000000 29 C 2.816274 2.424661 1.382278 0.000000 30 C 2.437198 2.783483 2.377326 1.387831 0.000000 31 C 1.389757 2.373303 2.711537 2.385388 1.380157 32 H 5.183393 5.179522 5.781577 6.353081 6.350520 33 H 3.351139 4.234896 4.659756 4.388865 3.529690 34 H 3.182523 3.589572 4.971311 5.853670 5.615473 35 H 2.709131 3.941879 4.880128 4.949139 4.034874 36 H 7.238438 8.259681 9.531471 9.939530 9.114897 37 H 8.296578 9.128156 10.487729 11.106367 10.440817 38 H 10.017910 10.631425 12.013868 12.813115 12.316843 39 H 8.136787 8.208502 9.504724 10.619037 10.570640 40 H 5.884132 6.135229 7.480511 8.477483 8.303519 41 H 2.140980 1.078138 2.142185 3.396395 3.861526 42 H 3.895594 3.395305 2.139490 1.079585 2.158789 43 H 3.400195 3.862789 3.371895 2.159624 1.079897 44 H 2.888957 4.183637 5.161520 5.223186 4.253399 45 H 3.445611 4.433600 5.670743 6.127685 5.455910 46 H 3.350877 3.607606 4.709272 5.471641 5.308181 47 H 3.994184 4.615779 5.524745 5.907491 5.437947 48 H 2.659349 3.044698 3.797038 4.205888 3.933731 31 32 33 34 35 31 C 0.000000 32 H 5.790753 0.000000 33 H 2.916377 4.149148 0.000000 34 H 4.417711 5.322873 5.206002 0.000000 35 H 2.798725 7.017238 4.417078 3.504284 0.000000 36 H 7.765954 9.307481 8.072749 5.266364 5.198524 37 H 9.065992 9.257741 9.017788 5.677519 6.811473 38 H 10.965553 10.193704 10.808046 7.045212 8.928140 39 H 9.411907 8.346860 9.791754 4.996015 8.049967 40 H 7.102364 7.191307 7.773742 2.745891 5.596341 41 H 3.357927 5.073233 4.924540 3.149593 4.420424 42 H 3.376602 7.045736 5.162135 6.902442 5.947259 43 H 2.128772 7.039683 3.779499 6.533286 4.524108 44 H 2.964182 5.148367 2.559793 3.530487 2.455144 45 H 4.134630 4.663107 3.718953 2.380758 3.242832 46 H 4.338475 7.429107 6.365095 2.584028 3.054017 47 H 4.491525 8.583650 6.693772 3.868777 2.513725 48 H 3.183774 7.618629 5.751219 3.679590 2.478128 36 37 38 39 40 36 H 0.000000 37 H 2.286819 0.000000 38 H 4.695616 2.453769 0.000000 39 H 6.288735 4.941904 4.287476 0.000000 40 H 4.750717 4.282645 4.941669 2.469605 0.000000 41 H 8.179245 8.820942 10.123820 7.383633 5.461239 42 H 10.994736 12.184815 13.883743 11.600192 9.497370 43 H 9.610808 11.065128 13.042814 11.519550 9.214242 44 H 5.553412 6.683784 8.667282 8.034536 5.836888 45 H 4.827897 5.437609 7.167050 6.370795 4.335959 46 H 5.800183 6.822004 8.379750 6.285639 3.958256 47 H 5.422354 6.960871 8.839312 7.481339 5.103005 48 H 6.714031 8.079895 9.868989 7.995302 5.622648 41 42 43 44 45 41 H 0.000000 42 H 4.276008 0.000000 43 H 4.940895 2.519279 0.000000 44 H 4.641458 6.232510 4.707044 0.000000 45 H 4.474162 7.184795 6.122765 1.768659 0.000000 46 H 3.377725 6.422979 6.169971 4.653365 4.326387 47 H 4.733697 6.811001 6.061165 4.776642 4.899174 48 H 3.333646 5.095277 4.685601 4.425235 4.771173 46 47 48 46 H 0.000000 47 H 1.770328 0.000000 48 H 1.767826 1.767668 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384333 0.0705073 0.0657317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8145832609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7747691567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.003898 0.000426 -0.001293 Rot= 1.000000 -0.000057 0.000058 -0.000058 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= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2754 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2729 374. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55024731 A.U. after 9 cycles NFock= 9 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 0.000061592 -0.000184285 0.000009735 2 9 0.000168222 0.000149102 0.000108251 3 9 -0.000122250 0.000068046 0.000075959 4 8 -0.000050239 0.000177903 -0.000278396 5 7 -0.000697120 -0.000554133 -0.000084626 6 7 -0.000093964 0.000681328 -0.000337115 7 7 -0.000009168 -0.000443358 0.000267027 8 7 -0.000187005 -0.000224841 0.000168159 9 7 -0.000014909 -0.000038604 -0.000026586 10 6 0.001072610 0.000141905 0.000103709 11 6 -0.000255255 0.000012139 -0.000044062 12 6 -0.000008258 0.000152805 -0.000092699 13 6 0.000403758 -0.000216371 0.000103294 14 6 -0.000106846 -0.000010762 0.000053816 15 6 -0.000051510 -0.000018376 -0.000044672 16 6 -0.000023637 0.000203193 -0.000016301 17 6 0.000052918 0.000103994 0.000165815 18 6 -0.000134571 0.000012609 0.000059531 19 6 -0.000041705 0.000103355 0.000002685 20 6 -0.000073027 0.000045903 -0.000026516 21 6 0.000002433 -0.000035766 0.000138660 22 6 -0.000184759 0.000098002 -0.000009377 23 6 0.000117351 -0.000099995 -0.000014546 24 6 -0.000052744 0.000050032 -0.000124825 25 6 0.000173998 -0.000064616 -0.000018690 26 6 0.000000401 0.000227316 0.000029831 27 6 0.000065299 0.000033943 0.000014368 28 6 0.000189298 -0.000120926 -0.000222611 29 6 -0.000051482 0.000069315 0.000059927 30 6 0.000024605 0.000010079 -0.000039584 31 6 -0.000013089 0.000013185 0.000046472 32 1 0.000093838 0.000030306 0.000015807 33 1 -0.000157510 -0.000133797 -0.000063042 34 1 0.000026775 -0.000040639 0.000023503 35 1 -0.000017274 -0.000139684 0.000003045 36 1 -0.000021675 -0.000002425 0.000025145 37 1 0.000003772 -0.000026694 0.000035181 38 1 -0.000035269 0.000007531 0.000021952 39 1 0.000027221 -0.000010837 -0.000041770 40 1 0.000027967 -0.000026207 -0.000010294 41 1 -0.000045887 0.000022109 0.000011531 42 1 0.000018091 -0.000006036 -0.000020005 43 1 -0.000007683 -0.000002171 0.000006105 44 1 -0.000088252 -0.000093078 -0.000062362 45 1 -0.000045063 0.000028311 0.000031803 46 1 0.000036206 0.000038345 0.000025554 47 1 0.000037583 0.000034514 0.000003457 48 1 -0.000013788 -0.000021667 -0.000032246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072610 RMS 0.000168661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745989 RMS 0.000153142 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= 4.00D-06 DEPred=-1.38D-05 R=-2.90D-01 Trust test=-2.90D-01 RLast= 4.17D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00378 0.00497 0.00787 0.01062 Eigenvalues --- 0.01163 0.01260 0.01399 0.01603 0.01724 Eigenvalues --- 0.01729 0.01759 0.01790 0.01845 0.01970 Eigenvalues --- 0.02113 0.02125 0.02129 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02237 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02298 Eigenvalues --- 0.02302 0.02316 0.02318 0.02396 0.02489 Eigenvalues --- 0.02542 0.02584 0.03385 0.04450 0.04916 Eigenvalues --- 0.05102 0.05437 0.05508 0.05632 0.05697 Eigenvalues --- 0.05950 0.07114 0.08056 0.09646 0.12799 Eigenvalues --- 0.15669 0.15821 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16019 0.16095 0.17174 Eigenvalues --- 0.18746 0.19454 0.21420 0.21990 0.22363 Eigenvalues --- 0.22443 0.22842 0.23246 0.23497 0.23547 Eigenvalues --- 0.23765 0.24261 0.24585 0.24938 0.24983 Eigenvalues --- 0.24997 0.24999 0.25000 0.25133 0.26108 Eigenvalues --- 0.26636 0.28344 0.29509 0.29870 0.30875 Eigenvalues --- 0.31101 0.33486 0.34705 0.34834 0.34961 Eigenvalues --- 0.35005 0.35061 0.35237 0.35405 0.35832 Eigenvalues --- 0.35949 0.35971 0.35996 0.36007 0.36038 Eigenvalues --- 0.36218 0.36248 0.36365 0.36475 0.37058 Eigenvalues --- 0.38163 0.39811 0.41223 0.42174 0.42909 Eigenvalues --- 0.43578 0.44011 0.45119 0.45924 0.46084 Eigenvalues --- 0.47296 0.47316 0.47458 0.47876 0.47932 Eigenvalues --- 0.48390 0.48872 0.48963 0.49971 0.52893 Eigenvalues --- 0.53142 0.53517 0.54517 0.56684 0.59850 Eigenvalues --- 0.64144 0.65185 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.71668217D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27061 0.63223 0.29119 -0.06207 -0.22317 RFO-DIIS coefs: 0.09120 Iteration 1 RMS(Cart)= 0.01024350 RMS(Int)= 0.00001994 Iteration 2 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27455 0.00007 0.00016 0.00011 0.00027 3.27482 R2 3.23712 -0.00002 -0.00022 0.00017 -0.00005 3.23708 R3 2.56469 -0.00001 -0.00034 0.00033 -0.00001 2.56468 R4 2.53624 -0.00016 0.00046 -0.00064 -0.00018 2.53607 R5 2.65156 -0.00014 0.00040 -0.00058 -0.00018 2.65138 R6 1.83493 0.00003 0.00035 -0.00045 -0.00010 1.83483 R7 2.54754 0.00042 0.00006 0.00029 0.00035 2.54789 R8 2.54003 -0.00020 -0.00038 0.00028 -0.00010 2.53993 R9 2.72240 -0.00019 0.00052 -0.00069 -0.00017 2.72223 R10 2.49178 0.00007 -0.00004 0.00006 0.00001 2.49179 R11 2.56289 -0.00000 0.00021 -0.00016 0.00005 2.56294 R12 2.48777 0.00040 0.00041 -0.00017 0.00024 2.48801 R13 2.45814 0.00006 0.00020 -0.00024 -0.00005 2.45809 R14 2.60038 0.00010 0.00025 -0.00017 0.00008 2.60046 R15 2.19009 -0.00001 0.00015 -0.00014 0.00001 2.19010 R16 2.03542 0.00010 0.00002 0.00009 0.00011 2.03553 R17 2.03583 0.00011 -0.00005 0.00012 0.00007 2.03590 R18 2.92458 -0.00031 0.00041 -0.00067 -0.00026 2.92432 R19 2.05374 0.00004 -0.00013 0.00008 -0.00005 2.05369 R20 2.05512 0.00001 -0.00031 0.00030 -0.00002 2.05510 R21 2.94868 0.00047 0.00134 -0.00082 0.00052 2.94920 R22 2.86612 0.00010 -0.00023 0.00053 0.00030 2.86641 R23 2.88959 0.00000 0.00004 -0.00007 -0.00002 2.88957 R24 2.83290 0.00038 0.00094 -0.00066 0.00028 2.83318 R25 2.05993 -0.00007 -0.00027 0.00025 -0.00003 2.05991 R26 2.05633 0.00001 0.00002 -0.00002 -0.00000 2.05633 R27 2.05725 -0.00005 -0.00014 0.00006 -0.00008 2.05717 R28 2.05689 0.00002 0.00006 -0.00001 0.00005 2.05694 R29 2.58352 -0.00010 -0.00017 0.00011 -0.00006 2.58346 R30 2.03345 0.00003 0.00006 -0.00001 0.00005 2.03350 R31 2.77064 -0.00007 -0.00001 -0.00009 -0.00010 2.77054 R32 2.69820 -0.00008 -0.00031 0.00020 -0.00011 2.69809 R33 2.64207 0.00009 0.00029 -0.00020 0.00009 2.64217 R34 2.64089 0.00016 0.00042 -0.00024 0.00018 2.64106 R35 2.61041 -0.00015 -0.00005 -0.00008 -0.00013 2.61029 R36 2.04271 -0.00000 -0.00011 0.00011 0.00000 2.04271 R37 2.64197 0.00017 0.00032 -0.00013 0.00019 2.64216 R38 2.04127 0.00003 -0.00002 0.00006 0.00004 2.04130 R39 2.63999 0.00008 0.00026 -0.00015 0.00011 2.64010 R40 2.61269 -0.00014 -0.00012 -0.00002 -0.00014 2.61255 R41 2.04136 0.00004 0.00001 0.00005 0.00006 2.04141 R42 2.04054 0.00001 -0.00002 0.00004 0.00001 2.04056 R43 2.62827 0.00007 0.00015 -0.00004 0.00011 2.62838 R44 2.62626 -0.00006 -0.00023 0.00020 -0.00002 2.62624 R45 2.61245 0.00012 0.00002 0.00009 0.00011 2.61255 R46 2.03739 -0.00004 0.00004 -0.00008 -0.00004 2.03735 R47 2.61213 0.00005 0.00018 -0.00010 0.00008 2.61221 R48 2.62262 -0.00000 -0.00005 -0.00001 -0.00006 2.62256 R49 2.04012 0.00002 0.00004 -0.00001 0.00003 2.04015 R50 2.60812 0.00003 0.00014 -0.00010 0.00004 2.60816 R51 2.04071 0.00000 -0.00004 0.00004 0.00000 2.04071 A1 1.56109 0.00023 0.00050 -0.00027 0.00023 1.56132 A2 1.85958 0.00008 -0.00096 0.00103 0.00007 1.85965 A3 1.91676 -0.00035 0.00011 -0.00079 -0.00068 1.91608 A4 2.12323 0.00060 -0.00014 0.00075 0.00061 2.12385 A5 2.24055 -0.00025 0.00002 0.00004 0.00006 2.24061 A6 1.78139 0.00066 0.00011 0.00117 0.00128 1.78267 A7 1.78318 0.00052 -0.00001 0.00101 0.00100 1.78418 A8 1.95886 0.00013 0.00020 -0.00019 0.00001 1.95887 A9 2.01538 -0.00075 -0.00016 -0.00128 -0.00144 2.01394 A10 2.11951 0.00039 0.00008 0.00070 0.00078 2.12029 A11 2.14826 0.00036 0.00007 0.00058 0.00065 2.14892 A12 1.92803 -0.00009 -0.00005 -0.00011 -0.00016 1.92787 A13 2.13837 -0.00012 -0.00031 -0.00006 -0.00037 2.13800 A14 2.21672 0.00021 0.00035 0.00019 0.00053 2.21726 A15 1.97337 -0.00034 -0.00040 -0.00015 -0.00054 1.97282 A16 1.88134 0.00012 -0.00006 0.00027 0.00020 1.88154 A17 1.88171 0.00018 -0.00030 0.00069 0.00040 1.88210 A18 1.93052 -0.00012 0.00057 -0.00117 -0.00060 1.92993 A19 1.89516 0.00022 0.00048 0.00020 0.00068 1.89583 A20 1.90006 -0.00005 -0.00033 0.00022 -0.00011 1.89995 A21 1.91576 0.00031 0.00074 -0.00025 0.00049 1.91625 A22 1.92766 -0.00001 0.00187 -0.00145 0.00042 1.92807 A23 1.86480 -0.00006 -0.00094 0.00106 0.00012 1.86492 A24 1.90194 -0.00010 0.00045 -0.00060 -0.00015 1.90179 A25 1.94050 -0.00046 -0.00126 0.00026 -0.00100 1.93951 A26 1.91319 0.00033 -0.00087 0.00100 0.00013 1.91332 A27 1.94086 -0.00022 0.00011 -0.00033 -0.00022 1.94064 A28 1.91756 0.00038 0.00298 -0.00225 0.00073 1.91829 A29 1.87917 -0.00002 -0.00099 0.00093 -0.00005 1.87911 A30 1.91560 -0.00001 0.00055 -0.00024 0.00031 1.91591 A31 1.91305 0.00008 -0.00121 0.00097 -0.00024 1.91281 A32 1.89678 -0.00020 -0.00152 0.00097 -0.00055 1.89623 A33 1.91662 -0.00008 0.00028 -0.00047 -0.00019 1.91643 A34 1.92861 -0.00001 -0.00044 0.00037 -0.00007 1.92854 A35 1.92779 0.00006 0.00012 0.00002 0.00014 1.92792 A36 1.89948 0.00004 0.00002 0.00009 0.00010 1.89959 A37 1.89579 0.00001 0.00030 -0.00027 0.00003 1.89581 A38 1.89491 -0.00001 -0.00028 0.00027 -0.00001 1.89491 A39 1.98567 -0.00028 -0.00059 0.00035 -0.00024 1.98543 A40 2.14702 -0.00019 -0.00087 0.00051 -0.00036 2.14666 A41 2.15047 0.00047 0.00142 -0.00083 0.00059 2.15106 A42 1.92944 -0.00015 -0.00029 0.00002 -0.00027 1.92918 A43 2.10839 0.00007 0.00017 0.00004 0.00021 2.10860 A44 2.24515 0.00008 0.00009 -0.00006 0.00003 2.24517 A45 1.98965 0.00008 0.00017 0.00010 0.00027 1.98992 A46 2.08586 -0.00011 0.00012 -0.00029 -0.00017 2.08570 A47 2.20762 0.00002 -0.00030 0.00020 -0.00010 2.20752 A48 2.11571 0.00000 -0.00033 0.00028 -0.00005 2.11566 A49 2.09173 -0.00006 -0.00002 -0.00008 -0.00010 2.09163 A50 2.07574 0.00006 0.00035 -0.00020 0.00015 2.07590 A51 2.10832 -0.00004 -0.00019 0.00009 -0.00010 2.10823 A52 2.09630 0.00006 0.00022 -0.00011 0.00011 2.09641 A53 2.07842 -0.00002 -0.00003 0.00001 -0.00001 2.07841 A54 2.09073 -0.00002 -0.00035 0.00030 -0.00005 2.09068 A55 2.10165 -0.00002 -0.00028 0.00021 -0.00007 2.10158 A56 2.09077 0.00004 0.00063 -0.00051 0.00012 2.09089 A57 2.09397 -0.00004 -0.00030 0.00022 -0.00008 2.09389 A58 2.09643 -0.00001 -0.00041 0.00035 -0.00006 2.09637 A59 2.09279 0.00005 0.00071 -0.00057 0.00014 2.09292 A60 2.09130 -0.00003 -0.00049 0.00040 -0.00009 2.09121 A61 2.09088 0.00004 0.00061 -0.00049 0.00013 2.09100 A62 2.10100 -0.00001 -0.00012 0.00008 -0.00004 2.10097 A63 2.10745 -0.00002 -0.00003 -0.00003 -0.00005 2.10740 A64 2.08043 0.00005 0.00038 -0.00030 0.00008 2.08051 A65 2.09528 -0.00003 -0.00036 0.00033 -0.00003 2.09525 A66 2.10179 0.00019 0.00064 -0.00041 0.00023 2.10203 A67 2.13594 -0.00019 -0.00055 0.00043 -0.00011 2.13582 A68 2.04544 -0.00000 -0.00010 -0.00002 -0.00012 2.04532 A69 2.08948 0.00000 -0.00003 0.00014 0.00011 2.08959 A70 2.08960 -0.00003 0.00022 -0.00034 -0.00012 2.08949 A71 2.10409 0.00003 -0.00018 0.00019 0.00001 2.10410 A72 2.06976 0.00006 -0.00016 0.00027 0.00011 2.06987 A73 2.07426 0.00000 0.00008 -0.00007 0.00001 2.07427 A74 2.13916 -0.00006 0.00008 -0.00020 -0.00012 2.13904 A75 2.06353 0.00003 -0.00007 0.00013 0.00006 2.06359 A76 2.09785 -0.00003 0.00023 -0.00034 -0.00011 2.09774 A77 2.12178 0.00001 -0.00016 0.00021 0.00005 2.12184 A78 2.07752 0.00000 -0.00009 0.00008 -0.00001 2.07751 A79 2.12276 0.00001 -0.00010 0.00013 0.00003 2.12279 A80 2.08290 -0.00001 0.00018 -0.00021 -0.00003 2.08287 A81 2.07515 -0.00009 -0.00054 0.00050 -0.00004 2.07511 A82 2.05661 0.00006 0.00030 -0.00035 -0.00006 2.05656 A83 2.15122 0.00003 0.00022 -0.00013 0.00009 2.15131 A84 3.13977 0.00004 0.00073 -0.00122 -0.00049 3.13928 A85 3.14187 0.00007 0.00151 0.00002 0.00152 3.14339 D1 -0.00163 0.00009 0.00215 -0.00044 0.00171 0.00008 D2 3.13215 0.00004 -0.00275 0.00341 0.00066 3.13281 D3 0.00750 -0.00008 -0.00146 -0.00010 -0.00156 0.00595 D4 -3.11407 -0.00002 -0.00039 0.00013 -0.00026 -3.11433 D5 1.20434 0.00016 0.00147 -0.00351 -0.00205 1.20229 D6 -0.89314 0.00010 -0.00076 -0.00168 -0.00244 -0.89558 D7 -2.97289 -0.00025 -0.00020 -0.00270 -0.00290 -2.97579 D8 0.00667 0.00000 -0.00032 0.00027 -0.00005 0.00661 D9 3.07639 -0.00003 -0.00038 0.00029 -0.00009 3.07630 D10 -0.00866 0.00000 0.00008 -0.00006 0.00002 -0.00863 D11 -3.13880 -0.00005 0.00099 -0.00120 -0.00021 -3.13901 D12 -3.07220 -0.00001 0.00015 -0.00011 0.00004 -3.07217 D13 0.08084 -0.00006 0.00106 -0.00126 -0.00020 0.08064 D14 -1.37844 -0.00021 -0.00204 -0.00131 -0.00335 -1.38179 D15 2.76531 0.00008 -0.00246 0.00008 -0.00238 2.76293 D16 0.71673 -0.00002 -0.00189 -0.00068 -0.00257 0.71416 D17 1.67688 -0.00023 -0.00210 -0.00131 -0.00341 1.67347 D18 -0.46255 0.00005 -0.00253 0.00008 -0.00245 -0.46500 D19 -2.51114 -0.00005 -0.00195 -0.00069 -0.00264 -2.51377 D20 -0.00280 -0.00000 0.00047 -0.00040 0.00007 -0.00273 D21 3.13102 -0.00001 0.00013 -0.00029 -0.00016 3.13086 D22 -0.00214 0.00000 -0.00043 0.00037 -0.00006 -0.00220 D23 -3.13581 0.00001 -0.00008 0.00026 0.00017 -3.13564 D24 0.00635 0.00000 0.00019 -0.00017 0.00003 0.00637 D25 3.13585 0.00005 -0.00078 0.00104 0.00027 3.13611 D26 -0.00476 -0.00008 -0.00221 0.00085 -0.00136 -0.00612 D27 -3.13852 -0.00002 0.00271 -0.00302 -0.00031 -3.13882 D28 0.01084 0.00001 0.00106 -0.00093 0.00013 0.01097 D29 -3.14099 0.00001 0.00038 -0.00023 0.00015 -3.14083 D30 1.22577 0.00008 0.00077 0.00648 0.00725 1.23302 D31 -2.94437 0.00019 0.00381 0.00416 0.00797 -2.93640 D32 -0.83375 0.00024 0.00224 0.00517 0.00741 -0.82634 D33 -2.94563 -0.00008 0.00082 0.00588 0.00670 -2.93892 D34 -0.83258 0.00003 0.00387 0.00356 0.00743 -0.82515 D35 1.27804 0.00008 0.00229 0.00457 0.00686 1.28490 D36 -0.86169 -0.00007 0.00106 0.00557 0.00663 -0.85505 D37 1.25136 0.00004 0.00411 0.00325 0.00736 1.25872 D38 -2.92120 0.00009 0.00253 0.00426 0.00679 -2.91441 D39 -0.97840 0.00011 0.00470 0.00151 0.00621 -0.97219 D40 1.14591 0.00020 0.00749 -0.00054 0.00695 1.15286 D41 -3.07439 0.00016 0.00674 -0.00007 0.00667 -3.06772 D42 -3.08417 -0.00020 0.00233 0.00311 0.00544 -3.07872 D43 -0.95985 -0.00011 0.00512 0.00106 0.00619 -0.95366 D44 1.10304 -0.00015 0.00438 0.00153 0.00590 1.10894 D45 1.07176 0.00023 0.00414 0.00255 0.00668 1.07844 D46 -3.08711 0.00032 0.00693 0.00050 0.00743 -3.07969 D47 -1.02422 0.00027 0.00618 0.00096 0.00714 -1.01708 D48 0.07253 0.00016 0.00568 -0.00228 0.00340 0.07593 D49 -3.07463 0.00024 0.00526 -0.00147 0.00379 -3.07084 D50 2.16262 0.00023 0.00528 -0.00178 0.00350 2.16612 D51 -0.98454 0.00031 0.00486 -0.00098 0.00389 -0.98066 D52 -2.01656 0.00003 0.00447 -0.00171 0.00276 -2.01381 D53 1.11946 0.00011 0.00405 -0.00090 0.00315 1.12261 D54 1.01538 0.00014 0.00324 -0.00301 0.00023 1.01561 D55 3.11098 0.00013 0.00317 -0.00298 0.00019 3.11117 D56 -1.07510 0.00014 0.00262 -0.00239 0.00023 -1.07488 D57 -1.11007 -0.00018 -0.00096 0.00020 -0.00076 -1.11083 D58 0.98552 -0.00019 -0.00104 0.00024 -0.00080 0.98472 D59 3.08263 -0.00018 -0.00159 0.00083 -0.00076 3.08186 D60 3.09118 0.00003 0.00131 -0.00144 -0.00013 3.09105 D61 -1.09641 0.00002 0.00123 -0.00140 -0.00017 -1.09658 D62 1.00069 0.00003 0.00068 -0.00081 -0.00013 1.00056 D63 2.30728 0.00004 0.00158 -0.00158 -0.00000 2.30728 D64 -0.84285 -0.00002 -0.00379 0.00263 -0.00115 -0.84401 D65 -1.83657 0.00000 0.00404 -0.00363 0.00041 -1.83616 D66 1.29648 -0.00005 -0.00133 0.00059 -0.00074 1.29573 D67 0.25532 -0.00004 0.00197 -0.00200 -0.00003 0.25529 D68 -2.89482 -0.00009 -0.00340 0.00222 -0.00118 -2.89600 D69 -0.01186 0.00006 0.00057 0.00059 0.00116 -0.01070 D70 3.14081 0.00006 0.00130 -0.00018 0.00113 -3.14124 D71 3.10771 -0.00001 -0.00060 0.00034 -0.00026 3.10745 D72 -0.02280 -0.00001 0.00013 -0.00042 -0.00029 -0.02309 D73 2.89769 0.00003 -0.00206 0.00164 -0.00041 2.89728 D74 -0.24361 0.00003 -0.00236 0.00183 -0.00054 -0.24415 D75 -0.25554 0.00003 -0.00282 0.00245 -0.00038 -0.25591 D76 2.88635 0.00003 -0.00313 0.00263 -0.00051 2.88585 D77 3.13279 0.00000 -0.00040 0.00021 -0.00019 3.13259 D78 -0.02695 0.00001 -0.00010 -0.00000 -0.00010 -0.02705 D79 -0.00910 0.00000 -0.00010 0.00003 -0.00006 -0.00917 D80 3.11435 0.00001 0.00021 -0.00018 0.00002 3.11437 D81 -3.13588 -0.00000 0.00030 -0.00019 0.00011 -3.13576 D82 -0.00159 -0.00000 0.00013 -0.00004 0.00009 -0.00151 D83 0.00601 -0.00001 0.00000 -0.00001 -0.00001 0.00600 D84 3.14029 -0.00001 -0.00017 0.00013 -0.00004 3.14025 D85 0.00581 0.00000 0.00015 -0.00006 0.00009 0.00590 D86 3.13833 0.00000 0.00021 -0.00011 0.00010 3.13843 D87 -3.11782 -0.00001 -0.00016 0.00016 -0.00000 -3.11782 D88 0.01469 -0.00000 -0.00009 0.00010 0.00001 0.01470 D89 3.13945 -0.00000 -0.00006 0.00009 0.00003 3.13948 D90 0.00066 -0.00000 -0.00010 0.00006 -0.00004 0.00062 D91 0.00688 -0.00000 -0.00012 0.00014 0.00002 0.00690 D92 -3.13191 -0.00001 -0.00016 0.00011 -0.00005 -3.13196 D93 3.14069 -0.00000 -0.00003 -0.00007 -0.00010 3.14059 D94 0.00167 0.00000 0.00019 -0.00022 -0.00002 0.00165 D95 -0.00371 0.00000 0.00000 -0.00004 -0.00004 -0.00374 D96 3.14046 0.00000 0.00023 -0.00019 0.00004 3.14050 D97 0.00032 0.00000 0.00005 0.00001 0.00006 0.00038 D98 -3.13390 0.00000 0.00022 -0.00013 0.00009 -3.13381 D99 3.13933 0.00000 -0.00018 0.00016 -0.00002 3.13931 D100 0.00510 0.00000 -0.00001 0.00002 0.00001 0.00511 D101 3.13353 0.00001 -0.00037 0.00042 0.00005 3.13358 D102 -0.01378 0.00004 0.00078 -0.00051 0.00028 -0.01350 D103 -0.00277 -0.00007 0.00003 -0.00035 -0.00032 -0.00309 D104 3.13310 -0.00004 0.00118 -0.00127 -0.00009 3.13301 D105 0.03005 0.00010 0.00174 -0.00129 0.00045 0.03050 D106 -3.13337 -0.00003 0.00006 -0.00035 -0.00029 -3.13365 D107 -3.11694 0.00019 0.00134 -0.00051 0.00083 -3.11611 D108 0.00282 0.00005 -0.00034 0.00043 0.00009 0.00292 D109 -3.14066 0.00003 -0.00006 0.00013 0.00007 -3.14059 D110 -0.00141 0.00005 0.00020 0.00018 0.00038 -0.00103 D111 0.00669 -0.00001 -0.00121 0.00106 -0.00016 0.00654 D112 -3.13724 0.00001 -0.00096 0.00111 0.00015 -3.13709 D113 -3.13834 0.00003 0.00012 0.00000 0.00012 -3.13822 D114 -0.00336 -0.00000 0.00031 -0.00015 0.00016 -0.00320 D115 0.00560 0.00001 -0.00014 -0.00005 -0.00019 0.00541 D116 3.14058 -0.00002 0.00006 -0.00020 -0.00015 3.14043 D117 -0.00545 -0.00003 -0.00016 0.00011 -0.00005 -0.00550 D118 3.13200 -0.00005 -0.00014 0.00007 -0.00008 3.13192 D119 -3.14034 -0.00000 -0.00036 0.00027 -0.00009 -3.14042 D120 -0.00289 -0.00003 -0.00034 0.00022 -0.00011 -0.00300 D121 3.12133 -0.00014 -0.00127 0.00063 -0.00064 3.12069 D122 0.00135 -0.00000 0.00041 -0.00031 0.00009 0.00144 D123 -0.01621 -0.00011 -0.00128 0.00067 -0.00061 -0.01682 D124 -3.13620 0.00002 0.00039 -0.00027 0.00012 -3.13608 Item Value Threshold Converged? Maximum Force 0.000746 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.043679 0.000006 NO RMS Displacement 0.010241 0.000004 NO Predicted change in Energy=-1.340460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.906085 8.074184 6.688281 2 9 0 -1.722580 11.018904 3.035072 3 9 0 2.311937 9.212542 -0.084647 4 8 0 1.181435 8.319862 4.470568 5 7 0 1.082199 11.277431 4.992039 6 7 0 2.355440 11.066696 5.382319 7 7 0 2.184752 13.002417 4.226639 8 7 0 -0.473424 7.325063 6.508426 9 7 0 3.566388 4.021062 12.045828 10 6 0 2.972310 12.127994 4.900840 11 6 0 1.002398 12.428156 4.302114 12 6 0 0.045148 10.308276 5.237859 13 6 0 0.063550 9.133208 4.231092 14 6 0 -1.253468 8.310638 4.387513 15 6 0 -1.249703 7.082669 3.476358 16 6 0 -1.421796 7.882835 5.814543 17 6 0 -2.173418 7.353266 8.058610 18 6 0 -0.874650 7.022055 7.789387 19 6 0 2.815990 4.531965 11.325377 20 6 0 0.072292 6.387699 8.711538 21 6 0 -0.184498 6.325405 10.084517 22 6 0 0.708872 5.716263 10.944073 23 6 0 1.888593 5.160249 10.440103 24 6 0 2.159282 5.223485 9.070956 25 6 0 1.256453 5.832238 8.219112 26 6 0 0.183421 9.636719 2.805289 27 6 0 1.216776 9.194105 1.986257 28 6 0 1.306496 9.655397 0.686074 29 6 0 0.400502 10.551594 0.150520 30 6 0 -0.631832 11.004386 0.959999 31 6 0 -0.718169 10.541274 2.257290 32 1 0 4.028529 12.279750 5.047936 33 1 0 0.075127 12.795994 3.895238 34 1 0 1.026089 7.879961 5.322097 35 1 0 -2.084624 8.962711 4.118802 36 1 0 -2.732785 7.196911 8.964488 37 1 0 -1.082344 6.771077 10.489132 38 1 0 0.505689 5.674203 12.004170 39 1 0 3.071792 4.794205 8.683626 40 1 0 1.458503 5.876856 7.159307 41 1 0 1.943996 8.498067 2.372285 42 1 0 0.507627 10.887548 -0.869871 43 1 0 -1.364727 11.711448 0.600686 44 1 0 -0.909333 10.826711 5.202410 45 1 0 0.191920 9.910061 6.239143 46 1 0 -0.391673 6.454651 3.707599 47 1 0 -2.159095 6.500991 3.616815 48 1 0 -1.188659 7.383833 2.432148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839215 0.000000 3 F 8.625322 5.410445 0.000000 4 O 4.656869 4.216490 4.777541 0.000000 5 N 5.389290 3.429773 5.616829 3.004829 0.000000 6 N 6.192278 4.705539 5.772997 3.123247 1.348284 7 N 7.500919 4.541079 5.741648 4.795047 2.185643 8 N 2.551739 5.221977 7.401988 2.807320 4.510056 9 N 9.328666 12.575242 13.254190 9.030628 10.420270 10 C 7.360969 5.172346 5.813006 4.230158 2.074680 11 C 6.318790 3.319171 5.594527 4.115642 1.344073 12 C 3.975510 2.912409 5.887957 2.415300 1.440542 13 C 3.997255 2.859471 4.866944 1.403049 2.492865 14 C 2.842638 3.063310 5.790143 2.436337 3.823958 15 C 3.747420 3.989021 5.468308 2.903366 5.032999 16 C 1.732959 4.201292 7.106991 2.962106 4.297649 17 C 1.712987 6.235070 9.480926 5.006335 5.949955 18 C 2.538925 6.268756 8.772285 4.114164 5.455514 19 C 8.172644 11.463339 12.343035 8.000520 9.413740 20 C 3.975994 7.542672 9.506241 4.790540 6.226079 21 C 4.690382 8.607515 10.861843 6.112286 7.215290 22 C 6.061309 9.827628 11.680173 6.993447 8.154304 23 C 6.749527 10.109347 11.285861 6.791065 8.231135 24 C 6.281844 9.224296 9.988040 5.630923 7.378884 25 C 4.969556 7.915202 9.027343 4.499498 6.332021 26 C 5.202326 2.365603 3.614172 2.345911 2.877779 27 C 6.353050 3.615206 2.342725 2.633886 3.659657 28 C 7.501505 4.068445 1.342029 4.015183 4.606804 29 C 7.733913 3.611993 2.345622 4.924764 4.942859 30 C 6.824334 2.344327 3.601078 4.776893 4.389739 31 C 5.523332 1.357172 4.053608 3.666302 3.355906 32 H 8.274442 6.222267 6.220761 4.911213 3.112656 33 H 6.243734 2.670147 5.803786 4.646578 2.126782 34 H 4.167274 4.758007 5.715073 0.970951 3.413926 35 H 2.840159 2.352334 6.087787 3.347258 4.018611 36 H 2.445559 7.126439 10.554565 6.064442 6.854568 37 H 4.412549 8.603311 11.370431 6.614117 7.430378 38 H 6.757128 10.675942 12.724852 8.013194 8.994359 39 H 7.104553 9.676727 9.847929 5.809781 7.721303 40 H 4.909150 7.319103 8.020600 3.643399 5.831369 41 H 6.506212 4.498632 2.585028 2.239654 3.915440 42 H 8.757518 4.498851 2.584135 5.963835 5.902892 43 H 7.257017 2.556151 4.498007 5.741236 5.045770 44 H 3.710962 2.322857 6.398054 3.345325 2.052707 45 H 3.629023 3.893702 6.706066 2.575991 2.053672 46 H 4.222513 4.801668 5.412634 2.556522 5.203969 47 H 3.530841 4.576081 6.406517 3.898246 5.933937 48 H 4.641207 3.723215 4.683226 3.263227 5.183622 6 7 8 9 10 6 N 0.000000 7 N 2.260918 0.000000 8 N 4.823941 6.671192 0.000000 9 N 9.772906 11.988051 7.609161 0.000000 10 C 1.318600 1.356249 6.125812 10.822483 0.000000 11 C 2.202530 1.316599 5.752167 11.714025 2.080654 12 C 2.435880 3.585925 3.283721 9.913458 3.463124 13 C 3.211924 4.412516 2.957022 9.973666 4.228261 14 C 4.648624 5.818937 2.465380 10.014054 5.717772 15 C 5.701071 6.884898 3.139236 10.295825 6.731259 16 C 4.958961 6.460553 1.300766 8.867029 6.177734 17 C 6.439149 8.098799 2.300836 7.742537 7.697276 18 C 5.708465 7.603804 1.376103 6.844418 7.015228 19 C 8.845040 11.069737 6.467198 1.158952 9.949812 20 C 6.179763 8.266275 2.455639 5.378399 7.475461 21 C 7.144353 9.192963 3.724409 4.819324 8.396784 22 C 7.891224 10.019490 4.864260 3.500424 9.096929 23 C 7.790072 10.009717 5.071846 2.586716 8.967014 24 C 6.912859 9.164051 4.232532 3.503660 8.106980 25 C 6.054314 8.259119 2.854374 4.822853 7.320631 26 C 3.661090 4.165751 4.414569 11.329944 4.286687 27 C 4.041830 4.523222 5.176882 11.553182 4.492705 28 C 5.014656 4.950706 6.519076 12.880096 5.162648 29 C 5.608817 5.079845 7.183120 13.934455 5.627146 30 C 5.337096 4.753547 6.659396 13.758179 5.457340 31 C 4.414629 4.285150 5.336298 12.517431 4.808916 32 H 2.093452 2.143896 6.851973 10.834666 1.077156 33 H 3.225168 2.145449 6.087754 12.474793 3.138651 34 H 3.453415 5.364894 1.990936 8.157989 4.691590 35 H 5.073203 5.878641 3.314839 10.917489 6.016908 36 H 7.327837 8.962884 3.339668 7.698068 8.566034 37 H 7.506680 9.419254 4.064937 5.621085 8.738753 38 H 8.737817 10.817206 5.821272 3.478863 9.909234 39 H 7.124319 9.382234 4.868809 3.485222 8.252504 40 H 5.558472 7.739612 2.500659 5.636066 6.816818 41 H 3.978372 4.877065 4.932294 10.782076 4.541739 42 H 6.521993 5.767134 8.251850 14.943893 6.396442 43 H 6.092566 5.235736 7.411895 14.644084 6.121660 44 H 3.278521 3.906301 3.762610 10.638670 4.105050 45 H 2.598609 4.193354 2.682799 8.932241 3.800112 46 H 5.623368 7.055538 2.934097 9.545400 6.702763 47 H 6.659106 7.842795 3.447026 10.487109 7.722901 48 H 5.901493 6.794747 4.138967 11.240175 6.776073 11 12 13 14 15 11 C 0.000000 12 C 2.507157 0.000000 13 C 3.426830 1.547483 0.000000 14 C 4.695762 2.529832 1.560649 0.000000 15 C 5.859015 3.896674 2.549307 1.529093 0.000000 16 C 5.368808 2.892621 2.505394 1.499255 2.477295 17 C 7.067643 4.648738 4.777250 3.903822 4.682255 18 C 6.701516 4.260936 4.242482 3.657417 4.329730 19 C 10.722180 8.837489 8.892482 8.886665 9.200166 20 C 7.536261 5.238140 5.254740 4.914522 5.444058 21 C 8.490493 6.277428 6.496758 6.126965 6.736162 22 C 9.447289 7.354454 7.560163 7.319156 7.840272 23 C 9.554199 7.547437 7.593879 7.512080 7.876442 24 C 8.717081 6.709493 6.565234 6.565974 6.810086 25 C 7.675516 5.512717 5.312601 5.208006 5.508005 26 C 3.271594 2.527351 1.516841 2.515268 3.004555 27 C 3.983496 3.631392 2.524465 3.556494 3.572405 28 C 4.566883 4.768228 3.792724 4.697068 4.575890 29 C 4.595595 5.105536 4.333177 5.070464 5.081123 30 C 3.983411 4.386680 3.832090 4.403472 4.700393 31 C 3.271388 3.085568 2.547476 3.130516 3.705483 32 H 3.120215 4.448606 5.127282 6.639992 7.572268 33 H 1.077351 2.827060 3.678170 4.703819 5.879857 34 H 4.661223 2.620316 1.920260 2.501062 3.036718 35 H 4.644633 2.756585 2.157853 1.090057 2.155083 36 H 7.940734 5.593325 5.828703 4.937355 5.686138 37 H 8.638744 6.431088 6.786443 6.295180 7.021689 38 H 10.255938 8.213994 8.519444 8.249781 8.819794 39 H 9.041971 7.172090 6.906629 7.037739 7.143392 40 H 7.161781 5.032596 4.596103 4.578311 4.727842 41 H 4.478442 3.885099 2.719310 3.784185 3.663611 42 H 5.419198 6.152545 5.412462 6.114083 6.037799 43 H 4.451687 5.045791 4.676232 5.090967 5.450533 44 H 2.651391 1.086769 2.181264 2.667041 4.136781 45 H 3.278683 1.087514 2.156907 2.841801 4.207779 46 H 6.162763 4.169285 2.766937 2.156307 1.088162 47 H 6.752478 4.688485 3.499436 2.165400 1.088610 48 H 5.808846 4.236350 2.804379 2.164860 1.088484 16 17 18 19 20 16 C 0.000000 17 C 2.425122 0.000000 18 C 2.222684 1.367107 0.000000 19 C 7.717283 6.597401 5.685471 0.000000 20 C 3.586128 2.530187 1.466106 4.219452 0.000000 21 C 4.710539 3.019371 2.495846 3.709324 1.398174 22 C 5.962035 4.394687 3.763599 2.447018 2.416666 23 C 6.306105 5.194301 4.257713 1.427766 2.791687 24 C 5.522725 4.932860 3.752601 2.447831 2.416631 25 C 4.142454 3.755437 2.478291 3.711030 1.397590 26 C 3.835158 6.194048 5.726886 10.275253 6.741829 27 C 4.830865 7.194135 6.539739 10.559933 7.376664 28 C 6.073446 8.471358 7.883461 11.904742 8.752668 29 C 6.521058 8.910233 8.510931 12.920833 9.525585 30 C 5.825352 8.130034 7.909391 12.697274 9.049638 31 C 4.496269 6.777644 6.558467 11.438194 7.715850 32 H 7.044614 8.473403 7.694159 10.045132 7.986868 33 H 5.483032 7.211997 7.028858 11.446111 8.016420 34 H 2.496929 4.242966 3.230531 7.102971 3.824250 35 H 2.116839 4.256793 4.324740 9.776617 5.690008 36 H 3.480135 1.076083 2.205471 6.592771 2.930403 37 H 4.816952 2.727055 2.719329 4.572738 2.154067 38 H 6.848703 5.056116 4.635346 2.665137 3.396812 39 H 6.161462 5.869555 4.619240 2.667030 3.396617 40 H 3.758786 4.022361 2.674339 4.583409 2.142888 41 H 4.853474 7.113225 6.282386 9.830981 6.938521 42 H 7.578415 9.969801 9.583084 13.944391 10.594412 43 H 6.468835 8.675734 8.596977 13.566221 9.807816 44 H 3.050201 4.671253 4.600985 9.539003 5.743030 45 H 2.625644 3.929692 3.446941 7.853625 4.305122 46 H 2.745920 4.786796 4.149242 8.486245 5.025848 47 H 2.698724 4.522844 4.396779 9.383520 5.563104 48 H 3.426944 5.712071 5.378614 10.161686 6.481745 21 22 23 24 25 21 C 0.000000 22 C 1.381304 0.000000 23 C 2.404523 1.398169 0.000000 24 C 2.781158 2.419729 1.397081 0.000000 25 C 2.408170 2.781853 2.404988 1.382504 0.000000 26 C 8.005456 9.049081 9.013144 7.914495 6.703354 27 C 8.704873 9.622672 9.390998 8.176007 7.081823 28 C 10.081798 11.004566 10.755755 9.522360 8.447824 29 C 10.811438 11.831158 11.711384 10.538321 9.386541 30 C 10.264005 11.377323 11.418356 10.343924 9.111063 31 C 8.906393 10.038794 10.134548 9.109591 7.849681 32 H 8.864027 9.426766 9.183795 8.334845 7.701375 33 H 8.957851 10.010509 10.219027 9.406096 8.281625 34 H 5.153912 6.032316 5.859584 4.732329 3.555128 35 H 6.793792 8.057752 8.378783 7.517737 6.146153 36 H 2.916805 4.237461 5.261422 5.276179 4.281581 37 H 1.080956 2.127924 3.379887 3.861918 3.391811 38 H 2.141376 1.080212 2.150087 3.397243 3.862030 39 H 3.861410 3.397528 2.149223 1.080268 2.142135 40 H 3.384893 3.861631 3.385576 2.138314 1.079816 41 H 8.290324 9.096126 8.731196 7.459318 6.462566 42 H 11.886581 12.897751 12.752432 11.559828 10.427202 43 H 10.970207 12.133742 12.260359 11.236448 9.973771 44 H 6.679978 7.855059 8.207960 7.468479 6.223816 45 H 5.270517 6.323887 6.564105 5.818390 4.656409 46 H 6.381591 7.356831 7.225074 6.065372 4.843291 47 H 6.764690 7.907575 8.046031 7.073051 5.770124 48 H 7.790208 8.878866 8.862343 7.742711 6.471087 26 27 28 29 30 26 C 0.000000 27 C 1.390878 0.000000 28 C 2.398483 1.382504 0.000000 29 C 2.816366 2.424667 1.382321 0.000000 30 C 2.437262 2.783465 2.377377 1.387801 0.000000 31 C 1.389744 2.373255 2.711599 2.385375 1.380178 32 H 5.176865 5.176972 5.772568 6.335123 6.329040 33 H 3.343761 4.233341 4.656003 4.377912 3.510738 34 H 3.182862 3.590426 4.972274 5.854416 5.615927 35 H 2.706221 3.937071 4.874744 4.944458 4.032007 36 H 7.238277 8.263385 9.533735 9.937677 9.109486 37 H 8.297922 9.135421 10.494085 11.107567 10.436870 38 H 10.021217 10.642083 12.024579 12.818308 12.315783 39 H 8.145396 8.225264 9.524091 10.634718 10.580057 40 H 5.892357 6.150042 7.496881 8.490915 8.312189 41 H 2.140945 1.078117 2.142225 3.396408 3.861487 42 H 3.895701 3.395307 2.139475 1.079602 2.158806 43 H 3.400226 3.862768 3.371953 2.159617 1.079897 44 H 2.890741 4.186811 5.165188 5.226180 4.255189 45 H 3.444726 4.432828 5.669543 6.125880 5.453942 46 H 3.357150 3.613134 4.717857 5.483183 5.320440 47 H 3.997343 4.616068 5.527191 5.913893 5.447181 48 H 2.664082 3.043356 3.799286 4.214970 3.947871 31 32 33 34 35 31 C 0.000000 32 H 5.774179 0.000000 33 H 2.897577 4.150253 0.000000 34 H 4.417925 5.333662 5.206499 0.000000 35 H 2.797193 7.016885 4.405515 3.506679 0.000000 36 H 7.760796 9.321481 8.058002 5.278514 5.197965 37 H 9.061470 9.277560 9.006598 5.689760 6.810942 38 H 10.963023 10.219239 10.800928 7.055939 8.927655 39 H 9.417559 8.376573 9.794758 5.000667 8.050012 40 H 7.108057 7.215260 7.774468 2.752227 5.596510 41 H 3.357834 5.079913 4.927904 3.150556 4.415427 42 H 3.376629 7.025341 5.151261 6.903249 5.942359 43 H 2.128774 7.013430 3.755462 6.533606 4.522272 44 H 2.965089 5.149531 2.560456 3.527537 2.455608 45 H 4.133019 4.664115 3.719696 2.378679 3.252071 46 H 4.348619 7.434142 6.361269 2.578403 3.053774 47 H 4.499830 8.586551 6.685532 3.867162 2.513485 48 H 3.197088 7.617834 5.747110 3.674650 2.477985 36 37 38 39 40 36 H 0.000000 37 H 2.286882 0.000000 38 H 4.695318 2.453634 0.000000 39 H 6.288481 4.942137 4.287807 0.000000 40 H 4.750592 4.282905 4.941824 2.469491 0.000000 41 H 8.186724 8.833145 10.139829 7.404293 5.479236 42 H 10.992530 12.186071 13.889561 11.617792 9.512040 43 H 9.602386 11.057503 13.037876 11.526703 9.221095 44 H 5.536575 6.665398 8.649541 8.022428 5.825561 45 H 4.831417 5.435014 7.160759 6.359335 4.326393 46 H 5.802296 6.823954 8.381374 6.285978 3.958697 47 H 5.423194 6.961399 8.839251 7.479831 5.101550 48 H 6.714963 8.080951 9.870017 7.996161 5.623564 41 42 43 44 45 41 H 0.000000 42 H 4.276021 0.000000 43 H 4.940853 2.519338 0.000000 44 H 4.644748 6.235710 4.708079 0.000000 45 H 4.473935 7.182843 6.120485 1.768565 0.000000 46 H 3.378456 6.435259 6.183337 4.649445 4.323095 47 H 4.729961 6.817892 6.072637 4.773665 4.901595 48 H 3.325452 5.104581 4.702500 4.427842 4.772948 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767863 1.767652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391220 0.0703963 0.0656634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8407609504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8009348708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.003421 0.000831 -0.000351 Rot= 1.000000 0.000010 -0.000005 0.000081 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3560 3312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1366 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026001 A.U. after 9 cycles NFock= 9 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 0.000042918 -0.000007828 0.000034397 2 9 0.000004456 0.000023245 0.000075472 3 9 -0.000084307 0.000040107 0.000055811 4 8 -0.000041431 0.000015798 -0.000018510 5 7 -0.000166415 -0.000215763 0.000061877 6 7 -0.000039983 0.000159129 -0.000101292 7 7 -0.000055718 -0.000156980 0.000087973 8 7 -0.000015431 -0.000081019 -0.000011560 9 7 0.000021057 0.000006815 -0.000035985 10 6 0.000277719 0.000041161 0.000003410 11 6 -0.000034517 0.000124578 -0.000016546 12 6 0.000058568 0.000157968 -0.000049640 13 6 0.000150636 -0.000131667 0.000062651 14 6 -0.000045628 -0.000039445 0.000008727 15 6 -0.000017449 0.000002895 -0.000015122 16 6 -0.000040018 0.000033941 0.000007390 17 6 0.000006279 0.000019796 0.000055804 18 6 -0.000035371 0.000021799 0.000006805 19 6 -0.000084939 0.000001350 0.000048509 20 6 -0.000031951 0.000031768 -0.000019559 21 6 0.000009685 -0.000039092 0.000058638 22 6 -0.000092688 0.000058332 -0.000011980 23 6 0.000106400 -0.000040364 -0.000027196 24 6 -0.000046991 0.000033622 -0.000050699 25 6 0.000089320 -0.000023410 -0.000004569 26 6 -0.000009649 0.000047361 -0.000017913 27 6 0.000003377 0.000004859 0.000017045 28 6 0.000122356 -0.000056587 -0.000135167 29 6 -0.000026879 0.000029499 0.000039035 30 6 0.000011341 0.000003724 -0.000000965 31 6 0.000017680 -0.000059624 -0.000052353 32 1 0.000022773 0.000001658 0.000006785 33 1 0.000004080 -0.000008092 0.000011772 34 1 -0.000002101 0.000043937 -0.000034210 35 1 -0.000003757 -0.000049951 -0.000000974 36 1 -0.000017721 0.000001057 0.000003085 37 1 0.000000263 -0.000021511 0.000020544 38 1 -0.000012998 0.000000832 0.000012143 39 1 0.000014470 -0.000005462 -0.000017349 40 1 0.000006099 -0.000013273 0.000002044 41 1 -0.000015868 0.000011039 0.000015291 42 1 0.000012342 -0.000002771 -0.000007900 43 1 -0.000002785 0.000001291 0.000004336 44 1 -0.000059625 -0.000005704 -0.000043763 45 1 -0.000028030 0.000012332 -0.000005148 46 1 0.000003476 0.000012778 0.000003036 47 1 0.000018027 0.000017062 -0.000001135 48 1 0.000008926 -0.000001192 -0.000023044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277719 RMS 0.000058333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191044 RMS 0.000036580 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.27D-05 DEPred=-1.34D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.1213D-01 9.5813D-02 Trust test= 9.48D-01 RLast= 3.19D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00327 0.00379 0.00537 0.00748 0.01071 Eigenvalues --- 0.01114 0.01265 0.01381 0.01674 0.01726 Eigenvalues --- 0.01741 0.01779 0.01844 0.01858 0.01973 Eigenvalues --- 0.02119 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 0.02395 0.02500 Eigenvalues --- 0.02554 0.02606 0.03509 0.04545 0.04975 Eigenvalues --- 0.05150 0.05429 0.05585 0.05627 0.05702 Eigenvalues --- 0.05950 0.07102 0.08169 0.09610 0.12761 Eigenvalues --- 0.15766 0.15874 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16075 0.16166 0.17407 Eigenvalues --- 0.18791 0.19405 0.21458 0.21983 0.22289 Eigenvalues --- 0.22450 0.22919 0.23461 0.23511 0.23715 Eigenvalues --- 0.23812 0.24514 0.24542 0.24939 0.24997 Eigenvalues --- 0.24999 0.25000 0.25106 0.25612 0.26180 Eigenvalues --- 0.26936 0.28821 0.29508 0.29847 0.30888 Eigenvalues --- 0.31098 0.32904 0.33725 0.34880 0.34975 Eigenvalues --- 0.34994 0.35061 0.35157 0.35499 0.35837 Eigenvalues --- 0.35947 0.35950 0.35996 0.36007 0.36040 Eigenvalues --- 0.36218 0.36223 0.36398 0.36481 0.36567 Eigenvalues --- 0.38231 0.39730 0.41343 0.42173 0.42912 Eigenvalues --- 0.43604 0.44016 0.44900 0.46077 0.46623 Eigenvalues --- 0.47123 0.47306 0.47478 0.47868 0.47963 Eigenvalues --- 0.48402 0.48840 0.49016 0.49941 0.52692 Eigenvalues --- 0.53061 0.53527 0.54466 0.56603 0.60196 Eigenvalues --- 0.64198 0.65910 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.31341338D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93581 0.17821 0.28760 -0.18391 -0.09713 RFO-DIIS coefs: -0.19363 0.07305 Iteration 1 RMS(Cart)= 0.00346792 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000839 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 3.27482 0.00002 -0.00036 0.00030 -0.00006 3.27475 R2 3.23708 -0.00000 0.00027 -0.00018 0.00009 3.23716 R3 2.56468 0.00005 0.00027 -0.00003 0.00024 2.56492 R4 2.53607 -0.00011 -0.00025 -0.00015 -0.00040 2.53567 R5 2.65138 -0.00008 -0.00021 -0.00014 -0.00036 2.65102 R6 1.83483 -0.00005 -0.00006 -0.00014 -0.00019 1.83464 R7 2.54789 0.00009 -0.00060 0.00076 0.00016 2.54805 R8 2.53993 0.00004 0.00054 -0.00032 0.00022 2.54015 R9 2.72223 -0.00004 -0.00039 0.00003 -0.00037 2.72186 R10 2.49179 0.00001 -0.00001 0.00006 0.00005 2.49184 R11 2.56294 -0.00002 -0.00014 0.00000 -0.00014 2.56280 R12 2.48801 0.00004 -0.00082 0.00073 -0.00008 2.48793 R13 2.45809 0.00001 0.00007 -0.00010 -0.00003 2.45807 R14 2.60046 0.00003 -0.00014 0.00012 -0.00002 2.60044 R15 2.19010 -0.00001 -0.00012 0.00004 -0.00008 2.19003 R16 2.03553 0.00002 -0.00019 0.00026 0.00006 2.03559 R17 2.03590 -0.00001 0.00003 -0.00001 0.00002 2.03591 R18 2.92432 0.00005 0.00011 -0.00010 0.00001 2.92432 R19 2.05369 0.00005 0.00027 -0.00007 0.00020 2.05390 R20 2.05510 -0.00001 0.00012 -0.00005 0.00007 2.05518 R21 2.94920 0.00012 -0.00013 0.00037 0.00024 2.94944 R22 2.86641 0.00002 -0.00063 0.00073 0.00010 2.86651 R23 2.88957 -0.00000 0.00004 -0.00006 -0.00002 2.88955 R24 2.83318 0.00009 -0.00009 0.00021 0.00011 2.83329 R25 2.05991 -0.00003 0.00016 -0.00010 0.00006 2.05997 R26 2.05633 -0.00000 -0.00004 0.00002 -0.00002 2.05630 R27 2.05717 -0.00002 0.00020 -0.00020 -0.00001 2.05717 R28 2.05694 0.00002 -0.00009 0.00012 0.00004 2.05698 R29 2.58346 -0.00001 0.00002 -0.00000 0.00002 2.58347 R30 2.03350 0.00001 -0.00011 0.00012 0.00001 2.03351 R31 2.77054 -0.00002 0.00015 -0.00019 -0.00004 2.77050 R32 2.69809 -0.00004 0.00033 -0.00029 0.00005 2.69813 R33 2.64217 0.00005 -0.00030 0.00028 -0.00002 2.64214 R34 2.64106 0.00007 -0.00045 0.00043 -0.00002 2.64104 R35 2.61029 -0.00007 0.00015 -0.00030 -0.00014 2.61014 R36 2.04271 -0.00000 0.00008 -0.00004 0.00004 2.04275 R37 2.64216 0.00007 -0.00042 0.00045 0.00003 2.64219 R38 2.04130 0.00001 -0.00002 0.00007 0.00005 2.04136 R39 2.64010 0.00003 -0.00030 0.00026 -0.00005 2.64005 R40 2.61255 -0.00006 0.00022 -0.00030 -0.00008 2.61247 R41 2.04141 0.00002 -0.00006 0.00012 0.00006 2.04147 R42 2.04056 -0.00000 0.00000 0.00000 0.00001 2.04056 R43 2.62838 0.00001 -0.00030 0.00024 -0.00006 2.62832 R44 2.62624 -0.00006 -0.00003 -0.00003 -0.00006 2.62617 R45 2.61255 0.00006 -0.00010 0.00024 0.00014 2.61269 R46 2.03735 -0.00001 0.00005 -0.00010 -0.00005 2.03729 R47 2.61221 0.00003 -0.00013 0.00011 -0.00002 2.61219 R48 2.62256 0.00000 0.00012 -0.00008 0.00004 2.62260 R49 2.04015 0.00001 -0.00006 0.00006 0.00000 2.04015 R50 2.60816 -0.00001 -0.00016 0.00006 -0.00010 2.60806 R51 2.04071 0.00000 0.00003 -0.00001 0.00002 2.04073 A1 1.56132 0.00006 -0.00015 0.00031 0.00016 1.56148 A2 1.85965 -0.00004 0.00057 -0.00043 0.00014 1.85979 A3 1.91608 -0.00012 0.00098 -0.00150 -0.00052 1.91557 A4 2.12385 0.00005 -0.00069 0.00114 0.00044 2.12429 A5 2.24061 0.00006 -0.00029 0.00040 0.00011 2.24072 A6 1.78267 0.00018 -0.00205 0.00287 0.00081 1.78348 A7 1.78418 0.00016 -0.00146 0.00219 0.00073 1.78491 A8 1.95887 0.00002 0.00047 -0.00030 0.00017 1.95903 A9 2.01394 -0.00019 0.00229 -0.00318 -0.00090 2.01305 A10 2.12029 0.00009 -0.00124 0.00167 0.00043 2.12073 A11 2.14892 0.00010 -0.00104 0.00150 0.00046 2.14938 A12 1.92787 -0.00003 0.00024 -0.00037 -0.00013 1.92774 A13 2.13800 0.00001 0.00051 -0.00040 0.00011 2.13811 A14 2.21726 0.00003 -0.00074 0.00076 0.00002 2.21728 A15 1.97282 0.00005 0.00076 -0.00042 0.00034 1.97317 A16 1.88154 0.00002 -0.00070 0.00095 0.00024 1.88178 A17 1.88210 -0.00003 0.00001 0.00008 0.00009 1.88219 A18 1.92993 -0.00004 -0.00018 -0.00036 -0.00053 1.92939 A19 1.89583 -0.00002 -0.00040 0.00013 -0.00028 1.89556 A20 1.89995 0.00001 0.00053 -0.00038 0.00015 1.90010 A21 1.91625 0.00003 0.00036 -0.00005 0.00031 1.91656 A22 1.92807 -0.00001 0.00038 -0.00027 0.00011 1.92818 A23 1.86492 0.00001 -0.00081 0.00113 0.00032 1.86525 A24 1.90179 0.00000 0.00037 -0.00050 -0.00013 1.90166 A25 1.93951 -0.00006 0.00015 -0.00067 -0.00052 1.93899 A26 1.91332 0.00002 -0.00048 0.00039 -0.00009 1.91323 A27 1.94064 -0.00005 0.00027 -0.00044 -0.00017 1.94047 A28 1.91829 0.00004 0.00074 -0.00049 0.00025 1.91854 A29 1.87911 0.00001 -0.00064 0.00056 -0.00009 1.87903 A30 1.91591 0.00002 -0.00044 0.00049 0.00004 1.91595 A31 1.91281 0.00000 0.00015 -0.00018 -0.00002 1.91278 A32 1.89623 -0.00003 -0.00007 0.00007 -0.00000 1.89623 A33 1.91643 -0.00002 -0.00014 -0.00017 -0.00031 1.91612 A34 1.92854 -0.00000 0.00051 -0.00030 0.00021 1.92875 A35 1.92792 0.00002 -0.00026 0.00033 0.00007 1.92799 A36 1.89959 0.00001 -0.00003 0.00008 0.00005 1.89964 A37 1.89581 -0.00000 -0.00026 0.00007 -0.00019 1.89562 A38 1.89491 -0.00000 0.00018 -0.00000 0.00017 1.89508 A39 1.98543 -0.00006 -0.00007 -0.00011 -0.00018 1.98525 A40 2.14666 0.00004 0.00013 0.00026 0.00039 2.14705 A41 2.15106 0.00002 -0.00005 -0.00015 -0.00020 2.15085 A42 1.92918 -0.00005 0.00034 -0.00049 -0.00015 1.92902 A43 2.10860 0.00001 -0.00019 0.00016 -0.00004 2.10856 A44 2.24517 0.00004 -0.00013 0.00032 0.00018 2.24536 A45 1.98992 0.00003 -0.00059 0.00060 0.00001 1.98993 A46 2.08570 -0.00005 0.00021 -0.00044 -0.00023 2.08546 A47 2.20752 0.00002 0.00038 -0.00016 0.00022 2.20774 A48 2.11566 0.00001 0.00028 -0.00010 0.00018 2.11583 A49 2.09163 -0.00002 0.00015 -0.00022 -0.00006 2.09157 A50 2.07590 0.00001 -0.00044 0.00032 -0.00012 2.07578 A51 2.10823 -0.00001 0.00025 -0.00020 0.00005 2.10828 A52 2.09641 0.00003 -0.00029 0.00040 0.00011 2.09652 A53 2.07841 -0.00002 0.00004 -0.00019 -0.00016 2.07825 A54 2.09068 -0.00000 0.00032 -0.00017 0.00015 2.09083 A55 2.10158 -0.00001 0.00030 -0.00024 0.00006 2.10164 A56 2.09089 0.00001 -0.00062 0.00041 -0.00021 2.09068 A57 2.09389 -0.00003 0.00028 -0.00025 0.00003 2.09392 A58 2.09637 0.00002 0.00039 -0.00015 0.00024 2.09662 A59 2.09292 0.00001 -0.00068 0.00040 -0.00028 2.09265 A60 2.09121 -0.00000 0.00047 -0.00027 0.00020 2.09141 A61 2.09100 0.00001 -0.00060 0.00041 -0.00019 2.09081 A62 2.10097 -0.00001 0.00013 -0.00014 -0.00001 2.10096 A63 2.10740 -0.00000 0.00008 -0.00008 -0.00000 2.10739 A64 2.08051 0.00002 -0.00032 0.00028 -0.00004 2.08047 A65 2.09525 -0.00001 0.00024 -0.00020 0.00005 2.09530 A66 2.10203 0.00009 -0.00050 0.00064 0.00014 2.10217 A67 2.13582 -0.00011 0.00008 -0.00034 -0.00026 2.13556 A68 2.04532 0.00001 0.00042 -0.00030 0.00013 2.04545 A69 2.08959 -0.00001 -0.00020 0.00018 -0.00002 2.08957 A70 2.08949 -0.00002 -0.00009 -0.00016 -0.00025 2.08924 A71 2.10410 0.00002 0.00029 -0.00003 0.00026 2.10436 A72 2.06987 0.00003 0.00004 0.00014 0.00018 2.07005 A73 2.07427 0.00001 -0.00004 0.00002 -0.00002 2.07425 A74 2.13904 -0.00004 -0.00000 -0.00016 -0.00016 2.13888 A75 2.06359 0.00002 0.00007 0.00006 0.00013 2.06371 A76 2.09774 -0.00002 -0.00015 -0.00008 -0.00023 2.09751 A77 2.12184 0.00000 0.00007 0.00003 0.00010 2.12194 A78 2.07751 -0.00001 0.00001 -0.00003 -0.00002 2.07749 A79 2.12279 0.00001 0.00012 -0.00001 0.00011 2.12290 A80 2.08287 -0.00000 -0.00013 0.00004 -0.00009 2.08279 A81 2.07511 -0.00007 0.00016 -0.00024 -0.00008 2.07503 A82 2.05656 0.00005 0.00015 -0.00001 0.00014 2.05669 A83 2.15131 0.00002 -0.00031 0.00025 -0.00006 2.15125 A84 3.13928 0.00009 0.00043 0.00344 0.00388 3.14316 A85 3.14339 -0.00003 -0.00029 -0.00058 -0.00087 3.14252 D1 0.00008 0.00001 -0.00072 0.00132 0.00060 0.00068 D2 3.13281 0.00000 -0.00108 0.00187 0.00079 3.13360 D3 0.00595 -0.00000 0.00073 -0.00130 -0.00057 0.00537 D4 -3.11433 0.00000 0.00003 -0.00022 -0.00019 -3.11452 D5 1.20229 0.00001 0.00099 -0.00148 -0.00049 1.20181 D6 -0.89558 -0.00001 0.00006 -0.00065 -0.00059 -0.89618 D7 -2.97579 -0.00003 0.00090 -0.00164 -0.00074 -2.97653 D8 0.00661 -0.00001 0.00010 -0.00064 -0.00053 0.00608 D9 3.07630 -0.00000 0.00007 -0.00015 -0.00009 3.07622 D10 -0.00863 0.00001 -0.00014 0.00053 0.00038 -0.00825 D11 -3.13901 0.00001 -0.00081 0.00064 -0.00018 -3.13919 D12 -3.07217 0.00000 -0.00009 -0.00003 -0.00012 -3.07228 D13 0.08064 -0.00000 -0.00076 0.00008 -0.00068 0.07996 D14 -1.38179 0.00003 0.00241 0.00044 0.00285 -1.37894 D15 2.76293 0.00003 0.00264 0.00049 0.00313 2.76606 D16 0.71416 0.00002 0.00239 0.00039 0.00278 0.71694 D17 1.67347 0.00003 0.00242 0.00094 0.00336 1.67683 D18 -0.46500 0.00003 0.00265 0.00100 0.00365 -0.46135 D19 -2.51377 0.00002 0.00239 0.00090 0.00329 -2.51048 D20 -0.00273 0.00002 -0.00005 0.00058 0.00054 -0.00219 D21 3.13086 0.00000 0.00016 -0.00021 -0.00005 3.13081 D22 -0.00220 -0.00001 -0.00003 -0.00030 -0.00033 -0.00253 D23 -3.13564 0.00000 -0.00023 0.00051 0.00028 -3.13536 D24 0.00637 0.00000 0.00009 -0.00014 -0.00004 0.00633 D25 3.13611 0.00000 0.00082 -0.00026 0.00055 3.13667 D26 -0.00612 -0.00001 0.00051 -0.00095 -0.00045 -0.00657 D27 -3.13882 -0.00000 0.00086 -0.00150 -0.00064 -3.13946 D28 0.01097 0.00000 0.00007 -0.00008 -0.00001 0.01096 D29 -3.14083 0.00000 0.00020 -0.00007 0.00013 -3.14070 D30 1.23302 -0.00004 -0.00482 0.00021 -0.00461 1.22841 D31 -2.93640 -0.00002 -0.00389 -0.00047 -0.00436 -2.94076 D32 -0.82634 -0.00004 -0.00414 -0.00074 -0.00489 -0.83122 D33 -2.93892 0.00000 -0.00533 0.00088 -0.00444 -2.94337 D34 -0.82515 0.00001 -0.00440 0.00020 -0.00420 -0.82935 D35 1.28490 -0.00000 -0.00465 -0.00007 -0.00472 1.28018 D36 -0.85505 -0.00002 -0.00503 0.00029 -0.00475 -0.85980 D37 1.25872 -0.00001 -0.00411 -0.00039 -0.00450 1.25422 D38 -2.91441 -0.00003 -0.00436 -0.00067 -0.00503 -2.91944 D39 -0.97219 -0.00001 0.00173 -0.00103 0.00070 -0.97149 D40 1.15286 0.00002 0.00184 -0.00104 0.00080 1.15367 D41 -3.06772 0.00001 0.00179 -0.00091 0.00089 -3.06683 D42 -3.07872 -0.00005 0.00081 -0.00048 0.00033 -3.07839 D43 -0.95366 -0.00002 0.00092 -0.00049 0.00043 -0.95323 D44 1.10894 -0.00002 0.00088 -0.00036 0.00052 1.10946 D45 1.07844 0.00001 0.00068 0.00043 0.00111 1.07955 D46 -3.07969 0.00004 0.00080 0.00042 0.00121 -3.07848 D47 -1.01708 0.00004 0.00075 0.00055 0.00130 -1.01578 D48 0.07593 0.00001 -0.00030 0.00053 0.00023 0.07616 D49 -3.07084 0.00001 0.00084 -0.00010 0.00074 -3.07010 D50 2.16612 0.00002 -0.00027 0.00079 0.00051 2.16663 D51 -0.98066 0.00003 0.00087 0.00015 0.00103 -0.97963 D52 -2.01381 0.00000 -0.00002 -0.00002 -0.00004 -2.01385 D53 1.12261 0.00001 0.00112 -0.00065 0.00047 1.12308 D54 1.01561 0.00002 -0.00062 0.00023 -0.00038 1.01523 D55 3.11117 0.00002 -0.00042 0.00004 -0.00039 3.11078 D56 -1.07488 0.00002 -0.00004 0.00005 0.00001 -1.07487 D57 -1.11083 -0.00002 -0.00142 0.00081 -0.00061 -1.11144 D58 0.98472 -0.00002 -0.00123 0.00062 -0.00061 0.98411 D59 3.08186 -0.00001 -0.00084 0.00063 -0.00022 3.08165 D60 3.09105 0.00000 -0.00115 0.00054 -0.00062 3.09043 D61 -1.09658 -0.00000 -0.00096 0.00034 -0.00062 -1.09720 D62 1.00056 0.00001 -0.00058 0.00035 -0.00022 1.00033 D63 2.30728 -0.00001 -0.00323 -0.00138 -0.00461 2.30267 D64 -0.84401 -0.00001 -0.00362 -0.00078 -0.00440 -0.84841 D65 -1.83616 -0.00003 -0.00271 -0.00193 -0.00464 -1.84080 D66 1.29573 -0.00003 -0.00310 -0.00133 -0.00443 1.29130 D67 0.25529 -0.00003 -0.00284 -0.00181 -0.00465 0.25064 D68 -2.89600 -0.00003 -0.00323 -0.00121 -0.00444 -2.90044 D69 -0.01070 0.00000 -0.00061 0.00107 0.00046 -0.01024 D70 -3.14124 0.00000 -0.00075 0.00106 0.00031 -3.14093 D71 3.10745 -0.00000 0.00016 -0.00012 0.00004 3.10749 D72 -0.02309 -0.00000 0.00002 -0.00013 -0.00011 -0.02321 D73 2.89728 0.00004 0.00154 0.00265 0.00420 2.90147 D74 -0.24415 0.00003 0.00169 0.00251 0.00420 -0.23994 D75 -0.25591 0.00003 0.00168 0.00267 0.00435 -0.25156 D76 2.88585 0.00003 0.00184 0.00253 0.00436 2.89021 D77 3.13259 0.00000 0.00025 0.00003 0.00028 3.13287 D78 -0.02705 0.00001 -0.00006 0.00047 0.00041 -0.02664 D79 -0.00917 0.00000 0.00010 0.00018 0.00027 -0.00890 D80 3.11437 0.00001 -0.00021 0.00062 0.00040 3.11478 D81 -3.13576 -0.00000 -0.00011 -0.00016 -0.00027 -3.13603 D82 -0.00151 -0.00000 -0.00011 -0.00013 -0.00024 -0.00174 D83 0.00600 -0.00000 0.00004 -0.00030 -0.00026 0.00573 D84 3.14025 -0.00001 0.00004 -0.00027 -0.00023 3.14003 D85 0.00590 -0.00000 -0.00017 0.00004 -0.00013 0.00577 D86 3.13843 0.00000 -0.00023 0.00024 0.00000 3.13843 D87 -3.11782 -0.00001 0.00014 -0.00040 -0.00026 -3.11808 D88 0.01470 -0.00000 0.00008 -0.00021 -0.00013 0.01457 D89 3.13948 0.00000 0.00002 0.00011 0.00014 3.13961 D90 0.00062 -0.00000 0.00011 -0.00014 -0.00003 0.00059 D91 0.00690 -0.00000 0.00008 -0.00008 0.00000 0.00690 D92 -3.13196 -0.00000 0.00017 -0.00033 -0.00016 -3.13212 D93 3.14059 -0.00000 0.00011 -0.00024 -0.00013 3.14046 D94 0.00165 -0.00000 -0.00009 -0.00006 -0.00016 0.00149 D95 -0.00374 0.00000 0.00002 0.00002 0.00004 -0.00371 D96 3.14050 0.00000 -0.00018 0.00019 0.00001 3.14051 D97 0.00038 0.00000 -0.00010 0.00021 0.00011 0.00049 D98 -3.13381 0.00000 -0.00010 0.00017 0.00008 -3.13374 D99 3.13931 0.00000 0.00011 0.00003 0.00014 3.13945 D100 0.00511 0.00000 0.00010 0.00000 0.00011 0.00522 D101 3.13358 -0.00000 0.00052 -0.00025 0.00027 3.13385 D102 -0.01350 0.00000 -0.00026 0.00008 -0.00018 -0.01368 D103 -0.00309 -0.00000 -0.00057 0.00036 -0.00022 -0.00331 D104 3.13301 -0.00000 -0.00135 0.00068 -0.00067 3.13234 D105 0.03050 0.00002 -0.00045 0.00040 -0.00005 0.03046 D106 -3.13365 -0.00001 -0.00025 -0.00022 -0.00048 -3.13413 D107 -3.11611 0.00003 0.00066 -0.00021 0.00045 -3.11566 D108 0.00292 -0.00000 0.00085 -0.00083 0.00002 0.00294 D109 -3.14059 0.00000 0.00032 -0.00018 0.00013 -3.14046 D110 -0.00103 0.00001 -0.00010 0.00043 0.00033 -0.00070 D111 0.00654 0.00000 0.00110 -0.00051 0.00059 0.00713 D112 -3.13709 0.00001 0.00068 0.00010 0.00079 -3.13630 D113 -3.13822 0.00000 0.00011 -0.00015 -0.00003 -3.13825 D114 -0.00320 -0.00000 -0.00054 0.00043 -0.00011 -0.00331 D115 0.00541 -0.00001 0.00054 -0.00077 -0.00023 0.00518 D116 3.14043 -0.00001 -0.00012 -0.00019 -0.00031 3.14012 D117 -0.00550 -0.00000 -0.00027 0.00030 0.00003 -0.00547 D118 3.13192 -0.00000 -0.00064 0.00054 -0.00010 3.13182 D119 -3.14042 -0.00000 0.00040 -0.00029 0.00011 -3.14031 D120 -0.00300 -0.00000 0.00003 -0.00004 -0.00001 -0.00302 D121 3.12069 -0.00002 -0.00024 -0.00011 -0.00035 3.12034 D122 0.00144 0.00001 -0.00043 0.00051 0.00007 0.00151 D123 -0.01682 -0.00002 0.00012 -0.00035 -0.00023 -0.01706 D124 -3.13608 0.00001 -0.00007 0.00027 0.00019 -3.13588 Item Value Threshold Converged? Maximum Force 0.000191 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.017023 0.000006 NO RMS Displacement 0.003469 0.000004 NO Predicted change in Energy=-2.087289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904088 8.079663 6.689554 2 9 0 -1.725115 11.016491 3.033879 3 9 0 2.310624 9.214087 -0.086612 4 8 0 1.182518 8.322541 4.470294 5 7 0 1.081611 11.277794 4.992436 6 7 0 2.354010 11.065282 5.384792 7 7 0 2.188286 13.002076 4.231519 8 7 0 -0.473767 7.323924 6.508454 9 7 0 3.567949 4.017501 12.041697 10 6 0 2.973848 12.125973 4.905721 11 6 0 1.004861 12.429741 4.303982 12 6 0 0.042786 10.310052 5.235174 13 6 0 0.063499 9.133730 4.229913 14 6 0 -1.252405 8.309275 4.387029 15 6 0 -1.246021 7.079922 3.477773 16 6 0 -1.421156 7.883443 5.814660 17 6 0 -2.171946 7.359256 8.060490 18 6 0 -0.874436 7.023910 7.790282 19 6 0 2.814838 4.529463 11.324903 20 6 0 0.071971 6.388308 8.712087 21 6 0 -0.185329 6.324109 10.084870 22 6 0 0.707769 5.714084 10.943960 23 6 0 1.887834 5.158814 10.439935 24 6 0 2.158852 5.223837 9.070962 25 6 0 1.256337 5.833467 8.219485 26 6 0 0.182386 9.636409 2.803678 27 6 0 1.216198 9.194896 1.984681 28 6 0 1.305029 9.655773 0.684213 29 6 0 0.397786 10.550746 0.148750 30 6 0 -0.634969 11.002503 0.958303 31 6 0 -0.720486 10.539634 2.255681 32 1 0 4.030021 12.276091 5.055057 33 1 0 0.079039 12.799493 3.895520 34 1 0 1.028183 7.883668 5.322419 35 1 0 -2.084402 8.959634 4.116651 36 1 0 -2.730891 7.205919 8.967148 37 1 0 -1.083488 6.768889 10.489835 38 1 0 0.504189 5.670543 12.003950 39 1 0 3.071616 4.795143 8.683494 40 1 0 1.458755 5.879326 7.159800 41 1 0 1.944562 8.500396 2.371245 42 1 0 0.504467 10.886573 -0.871731 43 1 0 -1.368784 11.708667 0.599067 44 1 0 -0.911267 10.829172 5.195259 45 1 0 0.185247 9.912579 6.237416 46 1 0 -0.386758 6.454145 3.710456 47 1 0 -2.154250 6.496558 3.618729 48 1 0 -1.184872 7.379514 2.433096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835173 0.000000 3 F 8.625345 5.410482 0.000000 4 O 4.656657 4.216039 4.778375 0.000000 5 N 5.384612 3.432482 5.618370 3.002721 0.000000 6 N 6.185784 4.708336 5.776250 3.119508 1.348371 7 N 7.496956 4.548802 5.745440 4.792351 2.185606 8 N 2.551549 5.222413 7.404083 2.809735 4.511163 9 N 9.329195 12.575500 13.254481 9.030493 10.420452 10 C 7.355598 5.178320 5.817416 4.226648 2.075449 11 C 6.316171 3.326139 5.596674 4.114403 1.344188 12 C 3.971640 2.910366 5.887753 2.415415 1.440348 13 C 3.995931 2.859095 4.867075 1.402860 2.492990 14 C 2.842956 3.063249 5.790279 2.436383 3.824428 15 C 3.750228 3.990383 5.468933 2.902930 5.033310 16 C 1.732925 4.200134 7.107870 2.962980 4.296686 17 C 1.713034 6.232323 9.482042 5.006981 5.945884 18 C 2.538840 6.267993 8.774220 4.115801 5.454319 19 C 8.172912 11.464457 12.345954 8.002347 9.415103 20 C 3.975960 7.542656 9.508612 4.792429 6.225934 21 C 4.690607 8.608476 10.864658 6.114588 7.216440 22 C 6.061473 9.828725 11.683009 6.995555 8.155690 23 C 6.749758 10.110165 11.288586 6.792882 8.232080 24 C 6.281736 9.224230 9.990310 5.632170 7.378701 25 C 4.969429 7.914753 9.029472 4.500819 6.331278 26 C 5.200943 2.365624 3.614074 2.346086 2.879828 27 C 6.352663 3.615293 2.342732 2.634466 3.661033 28 C 7.500994 4.068692 1.341819 4.015834 4.608867 29 C 7.732447 3.612145 2.345422 4.925083 4.945453 30 C 6.821960 2.344489 3.600944 4.776980 4.392796 31 C 5.520761 1.357300 4.053523 3.666257 3.358908 32 H 8.268220 6.228430 6.226472 4.907217 3.113462 33 H 6.243594 2.678897 5.804523 4.646626 2.126956 34 H 4.167761 4.757378 5.715968 0.970848 3.410548 35 H 2.840081 2.352052 6.086742 3.347195 4.020510 36 H 2.445580 7.122902 10.555576 6.064925 6.849356 37 H 4.413032 8.604946 11.373664 6.616910 7.432313 38 H 6.757442 10.677600 12.727985 8.015559 8.996444 39 H 7.104429 9.676360 9.849920 5.810531 7.720673 40 H 4.908871 7.317836 8.022269 3.644043 5.829508 41 H 6.506475 4.498483 2.585424 2.240168 3.915261 42 H 8.756142 4.499078 2.583762 5.964164 5.905473 43 H 7.254023 2.556244 4.497903 5.741201 5.048938 44 H 3.709994 2.317110 6.394313 3.345550 2.052793 45 H 3.620498 3.889827 6.708088 2.577884 2.053595 46 H 4.225433 4.802495 5.413952 2.555560 5.202612 47 H 3.535315 4.577773 6.406997 3.897872 5.934482 48 H 4.643635 3.725642 4.683277 3.262516 5.184954 6 7 8 9 10 6 N 0.000000 7 N 2.260237 0.000000 8 N 4.822520 6.671759 0.000000 9 N 9.770326 11.984362 7.608199 0.000000 10 C 1.318625 1.356176 6.124906 10.817690 0.000000 11 C 2.202294 1.316554 5.754598 11.713558 2.081172 12 C 2.436085 3.585733 3.287101 9.917245 3.463702 13 C 3.211087 4.413482 2.959021 9.974014 4.228518 14 C 4.647294 5.821076 2.465286 10.012447 5.718168 15 C 5.699127 6.887272 3.137028 10.290458 6.731193 16 C 4.955882 6.460248 1.300753 8.866379 6.175864 17 C 6.432595 8.094076 2.300843 7.743626 7.691122 18 C 5.704554 7.601548 1.376091 6.844546 7.011493 19 C 8.843879 11.067692 6.467001 1.158912 9.946765 20 C 6.176786 8.264152 2.455445 5.378558 7.471955 21 C 7.142667 9.191898 3.724725 4.820447 8.394379 22 C 7.889854 10.018165 4.864291 3.502007 9.094381 23 C 7.788334 10.007569 5.071627 2.586702 8.963718 24 C 6.910024 9.160899 4.231725 3.502295 8.102650 25 C 6.050807 8.255989 2.853480 4.821886 7.316181 26 C 3.663302 4.170142 4.416275 11.330276 4.290545 27 C 4.043973 4.526351 5.178903 11.553343 4.495889 28 C 5.018219 4.955933 6.520998 12.880348 5.167976 29 C 5.613171 5.087624 7.184554 13.934684 5.634377 30 C 5.341511 4.762668 6.660488 13.758503 5.465149 31 C 4.418163 4.292844 5.337391 12.517788 4.815318 32 H 2.093752 2.144122 6.849849 10.827325 1.077190 33 H 3.225044 2.145427 6.092198 12.476221 3.139117 34 H 3.447373 5.360411 1.993952 8.157595 4.685766 35 H 5.073602 5.883060 3.315179 10.916964 6.019487 36 H 7.320122 8.956558 3.339718 7.700276 8.558398 37 H 7.505788 9.419323 4.065861 5.622658 8.737429 38 H 8.737179 10.816572 5.821558 3.481465 9.907403 39 H 7.121168 9.378384 4.867779 3.482615 8.247556 40 H 5.553943 7.735671 2.499151 5.634538 6.811532 41 H 3.978412 4.877002 4.934460 10.781901 4.541785 42 H 6.526625 5.775273 8.253275 14.944086 6.404133 43 H 6.097237 5.245985 7.412683 14.644424 6.130242 44 H 3.279284 3.906089 3.768640 10.645936 4.106050 45 H 2.599851 4.192944 2.684939 8.937802 3.801160 46 H 5.619413 7.055336 2.931361 9.538686 6.700147 47 H 6.657074 7.845693 3.443700 10.480253 7.722956 48 H 5.900939 6.798950 4.137306 11.234663 6.777736 11 12 13 14 15 11 C 0.000000 12 C 2.507147 0.000000 13 C 3.428605 1.547486 0.000000 14 C 4.698977 2.529818 1.560775 0.000000 15 C 5.862564 3.896566 2.549252 1.529084 0.000000 16 C 5.369966 2.892640 2.505762 1.499313 2.477370 17 C 7.064933 4.647005 4.776955 3.904153 4.683660 18 C 6.701422 4.262465 4.243500 3.657479 4.328851 19 C 10.723047 8.842187 8.894269 8.886142 9.196350 20 C 7.536617 5.241170 5.256168 4.914287 5.441827 21 C 8.491993 6.281666 6.498954 6.127391 6.734245 22 C 9.448684 7.359034 7.562242 7.319197 7.837523 23 C 9.554890 7.551754 7.595560 7.511602 7.872954 24 C 8.716700 6.712719 6.566089 6.564741 6.806025 25 C 7.674975 5.515310 5.313313 5.206835 5.504479 26 C 3.275680 2.526945 1.516893 2.515335 3.005058 27 C 3.985980 3.631276 2.524583 3.556628 3.572808 28 C 4.570309 4.767870 3.792876 4.697273 4.576772 29 C 4.600555 5.104475 4.333078 5.070536 5.082432 30 C 3.989939 4.385255 3.831919 4.403507 4.701889 31 C 3.277935 3.084262 2.547310 3.130509 3.706657 32 H 3.120788 4.449247 5.127240 6.639723 7.571303 33 H 1.077360 2.827243 3.681016 4.709181 5.885898 34 H 4.658813 2.620298 1.920115 2.501435 3.036565 35 H 4.649761 2.756746 2.157919 1.090087 2.155079 36 H 7.936579 5.590757 5.828076 4.937692 5.688054 37 H 8.641252 6.435822 6.789307 6.296472 7.020839 38 H 10.258018 8.219141 8.521944 8.250213 8.817328 39 H 9.040945 7.174883 6.906988 7.036042 7.138749 40 H 7.160283 5.033934 4.595881 4.576385 4.723830 41 H 4.478645 3.885060 2.719220 3.784246 3.663601 42 H 5.423999 6.151408 5.412364 6.114215 6.039287 43 H 4.458758 5.044020 4.675978 5.090979 5.452275 44 H 2.650989 1.086875 2.180960 2.668238 4.137475 45 H 3.278115 1.087552 2.156733 2.839254 4.205723 46 H 6.164140 4.168608 2.766359 2.156062 1.088150 47 H 6.756642 4.688561 3.499519 2.165537 1.088606 48 H 5.813771 4.236371 2.804328 2.164918 1.088505 16 17 18 19 20 16 C 0.000000 17 C 2.425327 0.000000 18 C 2.222787 1.367115 0.000000 19 C 7.717227 6.597888 5.685644 0.000000 20 C 3.586076 2.530314 1.466084 4.219647 0.000000 21 C 4.710995 3.019319 2.495941 3.709371 1.398162 22 C 5.962228 4.394741 3.763602 2.447076 2.416625 23 C 6.306043 5.194759 4.257861 1.427791 2.791857 24 C 5.522089 4.933243 3.752498 2.448003 2.416579 25 C 4.141806 3.755854 2.478217 3.711195 1.397579 26 C 3.835394 6.193737 5.727847 10.277254 6.743267 27 C 4.831592 7.194759 6.541325 10.562275 7.378630 28 C 6.074103 8.471884 7.884985 11.907260 8.754629 29 C 6.521165 8.909813 8.511764 12.923017 9.526951 30 C 5.825018 8.128753 7.909645 12.699126 9.050510 31 C 4.495845 6.776235 6.558645 11.439906 7.716650 32 H 7.041853 8.465950 7.688990 10.039815 7.981606 33 H 5.486459 7.211802 7.031049 11.448743 8.018895 34 H 2.498312 4.244157 3.232567 7.104409 3.826263 35 H 2.116912 4.257081 4.325113 9.776903 5.690316 36 H 3.480320 1.076086 2.205577 6.593749 2.930799 37 H 4.818040 2.726718 2.719619 4.572670 2.154140 38 H 6.849174 5.056118 4.635429 2.665007 3.396816 39 H 6.160585 5.870073 4.619151 2.667126 3.396595 40 H 3.757629 4.022863 2.674202 4.583576 2.142855 41 H 4.854462 7.114447 6.284324 9.833294 6.940734 42 H 7.578565 9.969440 9.583945 13.946632 10.595802 43 H 6.468191 8.673827 8.596796 13.567874 9.808317 44 H 3.053025 4.673241 4.606031 9.546869 5.749445 45 H 2.622336 3.924210 3.446554 7.859720 4.307821 46 H 2.746006 4.788416 4.148185 8.481416 5.023055 47 H 2.698702 4.524799 4.395211 9.377975 5.559684 48 H 3.427062 5.713343 5.377942 10.157986 6.479805 21 22 23 24 25 21 C 0.000000 22 C 1.381228 0.000000 23 C 2.404576 1.398185 0.000000 24 C 2.780969 2.419526 1.397056 0.000000 25 C 2.408067 2.781716 2.405065 1.382460 0.000000 26 C 8.007639 9.051235 9.014977 7.915558 6.704230 27 C 8.707396 9.625136 9.393208 8.177609 7.083333 28 C 10.084319 11.007091 10.758085 9.524108 8.449422 29 C 10.813461 11.833256 11.713311 10.539600 9.387577 30 C 10.265659 11.379090 11.419920 10.344740 9.111572 31 C 8.908043 10.040520 10.136003 9.110233 7.850020 32 H 8.859700 9.422128 9.178317 8.328449 7.695086 33 H 8.961503 10.013932 10.221598 9.407518 8.283009 34 H 5.156139 6.034193 5.861125 4.733359 3.556455 35 H 6.795005 8.058657 8.379069 7.517085 6.145462 36 H 2.916638 4.237657 5.262353 5.277217 4.282594 37 H 1.080979 2.127779 3.379880 3.861756 3.391796 38 H 2.141367 1.080240 2.149996 3.397039 3.861922 39 H 3.861254 3.397343 2.149112 1.080300 2.142115 40 H 3.384801 3.861496 3.385636 2.138304 1.079819 41 H 8.292929 9.098607 8.733450 7.461097 6.464371 42 H 11.888608 12.899866 12.754400 11.561173 10.428299 43 H 10.971530 12.135234 12.261680 11.237003 9.973967 44 H 6.688114 7.863395 8.215506 7.474389 6.229087 45 H 5.274215 6.328661 6.569493 5.823092 4.659935 46 H 6.378921 7.353181 7.220633 6.060431 4.839045 47 H 6.761462 7.903318 8.040949 7.067497 5.765306 48 H 7.788620 8.876404 8.859034 7.738779 6.467771 26 27 28 29 30 26 C 0.000000 27 C 1.390847 0.000000 28 C 2.398507 1.382576 0.000000 29 C 2.816213 2.424617 1.382312 0.000000 30 C 2.437148 2.783471 2.377478 1.387819 0.000000 31 C 1.389711 2.373290 2.711722 2.385333 1.380127 32 H 5.180823 5.180596 5.778921 6.343642 6.337788 33 H 3.347820 4.235275 4.658167 4.381409 3.516565 34 H 3.183006 3.590984 4.972922 5.854704 5.615934 35 H 2.705596 3.936318 4.873857 4.943393 4.031046 36 H 7.237598 8.263800 9.534016 9.936832 9.107609 37 H 8.300730 9.138474 10.497111 11.110115 10.439098 38 H 10.023804 10.644894 12.027462 12.820821 12.318027 39 H 8.146026 8.226451 9.525494 10.635703 10.580579 40 H 5.892418 6.150910 7.497894 8.491327 8.311991 41 H 2.140745 1.078089 2.142422 3.396459 3.861466 42 H 3.895547 3.395206 2.139330 1.079603 2.158884 43 H 3.400102 3.862784 3.372077 2.159708 1.079909 44 H 2.887632 4.183870 5.161237 5.220957 4.249492 45 H 3.444827 4.434375 5.670796 6.125706 5.452497 46 H 3.357525 3.613790 4.719185 5.484833 5.321984 47 H 3.997854 4.616390 5.527986 5.915241 5.448818 48 H 2.664639 3.043324 3.799941 4.216605 3.950121 31 32 33 34 35 31 C 0.000000 32 H 5.780927 0.000000 33 H 2.904354 4.150752 0.000000 34 H 4.417792 5.326904 5.205983 0.000000 35 H 2.796404 7.018950 4.412924 3.507102 0.000000 36 H 7.758813 9.312414 8.056376 5.279586 5.198152 37 H 9.063751 9.274378 9.011363 5.692458 6.813124 38 H 10.965246 10.215277 10.805060 7.057999 8.929076 39 H 9.417855 8.369509 9.795398 5.001142 8.048823 40 H 7.107598 7.208326 7.774822 2.752952 5.594909 41 H 3.357727 5.080144 4.928065 3.151116 4.414736 42 H 3.376623 7.034708 5.154313 6.903566 5.941321 43 H 2.128684 7.023170 3.762006 6.533462 4.521359 44 H 2.959957 5.150686 2.559725 3.528970 2.456585 45 H 4.131315 4.665453 3.718875 2.379967 3.249162 46 H 4.349594 7.430407 6.365112 2.577599 3.053598 47 H 4.501116 8.585526 6.692622 3.867107 2.513871 48 H 3.198983 7.618810 5.754331 3.674230 2.477961 36 37 38 39 40 36 H 0.000000 37 H 2.285499 0.000000 38 H 4.695241 2.453493 0.000000 39 H 6.289785 4.942007 4.287591 0.000000 40 H 4.751788 4.282926 4.941718 2.469497 0.000000 41 H 8.187886 8.836216 10.142571 7.405649 5.480536 42 H 10.991738 12.188606 13.892089 11.618868 9.512554 43 H 9.599732 11.059389 13.039874 11.527008 9.220597 44 H 5.537702 6.674436 8.658709 8.027493 5.829014 45 H 4.825071 5.438341 7.165857 6.364163 4.328943 46 H 5.804562 6.822352 8.377939 6.280426 3.954025 47 H 5.425984 6.959368 8.835244 7.473710 5.096466 48 H 6.716707 8.080482 9.867864 7.991504 5.619702 41 42 43 44 45 41 H 0.000000 42 H 4.276051 0.000000 43 H 4.940838 2.519555 0.000000 44 H 4.642630 6.230246 4.701894 0.000000 45 H 4.476241 7.182656 6.118163 1.768779 0.000000 46 H 3.378710 6.437168 6.185072 4.649797 4.321283 47 H 4.729888 6.819475 6.074652 4.775144 4.898977 48 H 3.324689 5.106389 4.705216 4.427702 4.771425 46 47 48 46 H 0.000000 47 H 1.770378 0.000000 48 H 1.767750 1.767775 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390823 0.0703847 0.0656651 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.6733569225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6335368133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.007058 0.001223 -0.000901 Rot= 1.000000 -0.000032 -0.000107 0.000146 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1270 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2549 487. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026075 A.U. after 8 cycles NFock= 8 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 -0.000003813 0.000049932 0.000055457 2 9 0.000040952 0.000017499 -0.000081433 3 9 0.000037291 -0.000012983 -0.000017071 4 8 -0.000019782 -0.000001225 -0.000021765 5 7 0.000167919 0.000069212 -0.000055265 6 7 0.000023848 -0.000122145 0.000028824 7 7 -0.000033399 0.000105669 -0.000089063 8 7 0.000090087 0.000000431 -0.000043665 9 7 -0.000020472 -0.000033403 0.000138108 10 6 -0.000192257 -0.000052345 0.000058589 11 6 0.000053270 0.000008324 -0.000023749 12 6 -0.000036971 -0.000000613 0.000078061 13 6 0.000052252 0.000007149 0.000018162 14 6 -0.000133826 -0.000018715 0.000004229 15 6 0.000038493 0.000012062 -0.000017066 16 6 -0.000005412 -0.000044577 0.000002488 17 6 -0.000011988 -0.000007227 -0.000016589 18 6 -0.000024414 0.000032200 -0.000016344 19 6 0.000058254 0.000048947 -0.000281234 20 6 -0.000034462 0.000024697 -0.000010244 21 6 -0.000049602 0.000012293 0.000062855 22 6 -0.000047844 0.000018458 0.000054478 23 6 -0.000064166 -0.000004357 0.000104835 24 6 0.000083435 -0.000042532 -0.000047242 25 6 0.000072076 -0.000014281 -0.000016121 26 6 0.000023903 0.000021605 0.000059751 27 6 0.000003430 0.000025339 -0.000008236 28 6 0.000007917 -0.000020064 0.000010538 29 6 -0.000042439 0.000031863 0.000023327 30 6 -0.000003989 0.000028898 -0.000029815 31 6 -0.000024285 0.000004951 0.000037189 32 1 -0.000019135 -0.000014042 -0.000001504 33 1 -0.000017797 -0.000019619 0.000004751 34 1 -0.000009738 -0.000014461 0.000004049 35 1 0.000009703 -0.000052758 0.000020493 36 1 -0.000018652 0.000007924 -0.000005008 37 1 0.000014431 -0.000030658 0.000008677 38 1 -0.000028852 0.000009943 -0.000006308 39 1 -0.000004684 0.000000809 -0.000023049 40 1 0.000011384 -0.000012317 0.000014441 41 1 0.000002357 -0.000027148 -0.000005742 42 1 -0.000005538 0.000003539 -0.000009422 43 1 0.000008464 -0.000004171 -0.000006632 44 1 0.000073949 -0.000044962 0.000040652 45 1 -0.000024450 0.000031960 0.000010483 46 1 -0.000003735 -0.000015122 0.000003765 47 1 0.000016196 0.000032643 -0.000001379 48 1 -0.000007910 0.000003376 -0.000010253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281234 RMS 0.000050545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245960 RMS 0.000040118 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= -7.33D-07 DEPred=-2.09D-06 R= 3.51D-01 Trust test= 3.51D-01 RLast= 2.22D-02 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00273 0.00381 0.00404 0.00752 0.01066 Eigenvalues --- 0.01069 0.01284 0.01362 0.01685 0.01730 Eigenvalues --- 0.01762 0.01807 0.01846 0.01937 0.02119 Eigenvalues --- 0.02120 0.02126 0.02184 0.02193 0.02224 Eigenvalues --- 0.02227 0.02229 0.02235 0.02255 0.02257 Eigenvalues --- 0.02262 0.02281 0.02285 0.02298 0.02299 Eigenvalues --- 0.02316 0.02320 0.02393 0.02489 0.02548 Eigenvalues --- 0.02608 0.02763 0.03767 0.04606 0.04964 Eigenvalues --- 0.05328 0.05474 0.05607 0.05670 0.05733 Eigenvalues --- 0.05947 0.07082 0.08158 0.09673 0.12779 Eigenvalues --- 0.15722 0.15858 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16017 0.16112 0.16293 0.17602 Eigenvalues --- 0.18608 0.19530 0.21427 0.22017 0.22398 Eigenvalues --- 0.22765 0.23032 0.23403 0.23527 0.23690 Eigenvalues --- 0.24355 0.24465 0.24669 0.24921 0.24997 Eigenvalues --- 0.24999 0.25022 0.25215 0.26170 0.26877 Eigenvalues --- 0.27188 0.29507 0.29820 0.30003 0.31089 Eigenvalues --- 0.31319 0.33581 0.34596 0.34957 0.34977 Eigenvalues --- 0.35044 0.35068 0.35238 0.35574 0.35858 Eigenvalues --- 0.35936 0.35951 0.35997 0.36013 0.36048 Eigenvalues --- 0.36221 0.36263 0.36445 0.36488 0.36970 Eigenvalues --- 0.38509 0.39364 0.41484 0.42191 0.42913 Eigenvalues --- 0.43583 0.44233 0.44632 0.46074 0.47030 Eigenvalues --- 0.47312 0.47502 0.47596 0.47918 0.48056 Eigenvalues --- 0.48547 0.48834 0.49549 0.50052 0.52985 Eigenvalues --- 0.53035 0.53699 0.54475 0.56529 0.60273 Eigenvalues --- 0.64375 0.66985 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.67796700D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97130 0.68667 -0.17985 -0.14513 -0.16739 RFO-DIIS coefs: -0.06732 -0.06194 -0.03634 Iteration 1 RMS(Cart)= 0.00345603 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27475 0.00002 -0.00037 0.00024 -0.00013 3.27463 R2 3.23716 -0.00004 0.00018 -0.00020 -0.00002 3.23714 R3 2.56492 -0.00007 0.00021 -0.00017 0.00004 2.56497 R4 2.53567 0.00004 -0.00017 0.00011 -0.00006 2.53561 R5 2.65102 -0.00002 -0.00014 0.00003 -0.00011 2.65091 R6 1.83464 0.00001 -0.00002 0.00002 0.00000 1.83464 R7 2.54805 -0.00011 -0.00021 0.00013 -0.00009 2.54797 R8 2.54015 0.00001 0.00024 -0.00015 0.00009 2.54024 R9 2.72186 -0.00002 -0.00029 0.00018 -0.00012 2.72174 R10 2.49184 -0.00003 0.00006 -0.00004 0.00002 2.49186 R11 2.56280 0.00007 -0.00018 0.00015 -0.00003 2.56277 R12 2.48793 -0.00009 -0.00033 0.00022 -0.00010 2.48782 R13 2.45807 0.00001 0.00003 0.00001 0.00004 2.45811 R14 2.60044 0.00002 -0.00013 0.00013 -0.00000 2.60043 R15 2.19003 0.00009 -0.00010 0.00010 0.00000 2.19003 R16 2.03559 -0.00002 -0.00006 0.00004 -0.00002 2.03558 R17 2.03591 0.00001 0.00005 -0.00006 -0.00000 2.03591 R18 2.92432 0.00000 -0.00018 0.00028 0.00009 2.92442 R19 2.05390 -0.00009 0.00014 -0.00018 -0.00004 2.05386 R20 2.05518 -0.00001 0.00016 -0.00012 0.00004 2.05521 R21 2.94944 0.00004 -0.00037 0.00046 0.00009 2.94952 R22 2.86651 0.00005 -0.00023 0.00030 0.00007 2.86658 R23 2.88955 -0.00001 0.00001 -0.00003 -0.00002 2.88953 R24 2.83329 -0.00003 -0.00019 0.00019 -0.00000 2.83329 R25 2.05997 -0.00004 0.00017 -0.00021 -0.00004 2.05993 R26 2.05630 0.00001 -0.00002 0.00003 0.00001 2.05631 R27 2.05717 -0.00003 0.00013 -0.00017 -0.00004 2.05713 R28 2.05698 0.00001 -0.00006 0.00008 0.00002 2.05700 R29 2.58347 0.00002 0.00005 -0.00001 0.00005 2.58352 R30 2.03351 0.00000 -0.00007 0.00007 0.00000 2.03351 R31 2.77050 0.00001 0.00007 -0.00005 0.00002 2.77052 R32 2.69813 -0.00007 0.00026 -0.00030 -0.00005 2.69808 R33 2.64214 0.00007 -0.00022 0.00028 0.00006 2.64221 R34 2.64104 0.00010 -0.00033 0.00041 0.00008 2.64112 R35 2.61014 -0.00002 0.00007 -0.00014 -0.00007 2.61007 R36 2.04275 -0.00002 0.00007 -0.00009 -0.00002 2.04273 R37 2.64219 0.00008 -0.00029 0.00037 0.00008 2.64227 R38 2.04136 -0.00000 -0.00000 0.00002 0.00002 2.04137 R39 2.64005 0.00004 -0.00022 0.00023 0.00000 2.64006 R40 2.61247 -0.00003 0.00014 -0.00018 -0.00004 2.61243 R41 2.04147 0.00000 -0.00003 0.00005 0.00002 2.04150 R42 2.04056 -0.00001 0.00001 -0.00003 -0.00002 2.04054 R43 2.62832 0.00004 -0.00019 0.00017 -0.00001 2.62831 R44 2.62617 0.00007 0.00008 -0.00002 0.00006 2.62623 R45 2.61269 0.00001 -0.00005 0.00010 0.00005 2.61274 R46 2.03729 0.00002 -0.00000 0.00001 0.00000 2.03730 R47 2.61219 0.00003 -0.00015 0.00014 -0.00001 2.61218 R48 2.62260 -0.00003 0.00010 -0.00009 0.00001 2.62261 R49 2.04015 0.00001 -0.00004 0.00005 0.00001 2.04016 R50 2.60806 0.00003 -0.00012 0.00010 -0.00002 2.60804 R51 2.04073 -0.00001 0.00003 -0.00002 0.00000 2.04073 A1 1.56148 -0.00001 -0.00011 0.00014 0.00003 1.56151 A2 1.85979 -0.00000 0.00049 -0.00048 0.00000 1.85979 A3 1.91557 0.00011 0.00028 -0.00019 0.00010 1.91567 A4 2.12429 0.00001 0.00018 0.00004 0.00022 2.12451 A5 2.24072 -0.00012 -0.00047 0.00016 -0.00030 2.24042 A6 1.78348 -0.00015 -0.00069 0.00052 -0.00017 1.78331 A7 1.78491 -0.00012 -0.00045 0.00038 -0.00007 1.78483 A8 1.95903 -0.00006 0.00025 -0.00027 -0.00001 1.95902 A9 2.01305 0.00015 0.00076 -0.00060 0.00016 2.01321 A10 2.12073 -0.00008 -0.00043 0.00029 -0.00014 2.12058 A11 2.14938 -0.00006 -0.00033 0.00031 -0.00002 2.14936 A12 1.92774 0.00001 0.00008 -0.00011 -0.00002 1.92772 A13 2.13811 -0.00003 0.00035 -0.00026 0.00008 2.13819 A14 2.21728 0.00002 -0.00042 0.00036 -0.00006 2.21722 A15 1.97317 -0.00012 0.00028 -0.00023 0.00005 1.97322 A16 1.88178 0.00001 -0.00074 0.00045 -0.00029 1.88149 A17 1.88219 0.00006 0.00059 -0.00017 0.00042 1.88261 A18 1.92939 0.00003 -0.00044 0.00027 -0.00017 1.92922 A19 1.89556 0.00007 -0.00007 0.00012 0.00005 1.89561 A20 1.90010 -0.00004 0.00041 -0.00047 -0.00005 1.90005 A21 1.91656 0.00004 0.00002 0.00007 0.00009 1.91665 A22 1.92818 -0.00003 -0.00001 -0.00009 -0.00010 1.92809 A23 1.86525 -0.00003 -0.00006 -0.00006 -0.00011 1.86513 A24 1.90166 -0.00001 0.00000 -0.00003 -0.00003 1.90163 A25 1.93899 -0.00003 0.00007 -0.00010 -0.00003 1.93896 A26 1.91323 0.00006 -0.00002 0.00020 0.00018 1.91341 A27 1.94047 -0.00003 0.00017 -0.00029 -0.00012 1.94035 A28 1.91854 -0.00006 0.00000 -0.00025 -0.00025 1.91828 A29 1.87903 0.00005 -0.00027 0.00041 0.00015 1.87917 A30 1.91595 0.00007 -0.00044 0.00055 0.00011 1.91605 A31 1.91278 -0.00002 0.00029 -0.00026 0.00003 1.91281 A32 1.89623 -0.00000 0.00026 -0.00017 0.00009 1.89632 A33 1.91612 0.00002 -0.00016 0.00013 -0.00002 1.91609 A34 1.92875 -0.00003 0.00035 -0.00037 -0.00003 1.92872 A35 1.92799 0.00000 -0.00011 0.00016 0.00005 1.92804 A36 1.89964 0.00000 -0.00005 0.00003 -0.00002 1.89962 A37 1.89562 0.00000 -0.00021 0.00018 -0.00003 1.89559 A38 1.89508 0.00000 0.00018 -0.00013 0.00005 1.89513 A39 1.98525 0.00004 0.00003 -0.00001 0.00002 1.98527 A40 2.14705 0.00000 0.00047 -0.00009 0.00038 2.14743 A41 2.15085 -0.00004 -0.00050 0.00011 -0.00039 2.15047 A42 1.92902 0.00001 0.00020 -0.00022 -0.00002 1.92900 A43 2.10856 -0.00002 -0.00023 0.00004 -0.00019 2.10837 A44 2.24536 0.00002 0.00003 0.00020 0.00023 2.24558 A45 1.98993 0.00003 -0.00037 0.00036 -0.00002 1.98992 A46 2.08546 -0.00002 0.00005 -0.00018 -0.00014 2.08533 A47 2.20774 -0.00001 0.00033 -0.00018 0.00015 2.20789 A48 2.11583 -0.00001 0.00023 -0.00013 0.00009 2.11593 A49 2.09157 -0.00001 0.00009 -0.00013 -0.00004 2.09153 A50 2.07578 0.00002 -0.00032 0.00026 -0.00005 2.07573 A51 2.10828 -0.00002 0.00018 -0.00017 0.00001 2.10829 A52 2.09652 0.00003 -0.00015 0.00031 0.00016 2.09668 A53 2.07825 -0.00001 -0.00003 -0.00013 -0.00017 2.07808 A54 2.09083 -0.00002 0.00025 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2.07425 0.00001 -0.00006 0.00008 0.00002 2.07427 A74 2.13888 -0.00001 0.00002 -0.00008 -0.00006 2.13882 A75 2.06371 0.00001 0.00003 0.00001 0.00004 2.06375 A76 2.09751 0.00000 -0.00008 0.00005 -0.00004 2.09748 A77 2.12194 -0.00001 0.00005 -0.00006 -0.00000 2.12194 A78 2.07749 0.00001 0.00004 -0.00003 0.00001 2.07750 A79 2.12290 -0.00001 0.00005 -0.00007 -0.00002 2.12288 A80 2.08279 0.00001 -0.00009 0.00010 0.00000 2.08279 A81 2.07503 0.00007 0.00021 -0.00013 0.00009 2.07511 A82 2.05669 -0.00008 0.00002 -0.00009 -0.00007 2.05662 A83 2.15125 0.00001 -0.00022 0.00020 -0.00002 2.15123 A84 3.14316 -0.00025 -0.00077 -0.00514 -0.00591 3.13725 A85 3.14252 0.00003 0.00042 -0.00019 0.00023 3.14275 D1 0.00068 -0.00003 -0.00001 -0.00097 -0.00097 -0.00029 D2 3.13360 -0.00001 0.00033 -0.00000 0.00033 3.13393 D3 0.00537 0.00003 -0.00010 0.00093 0.00083 0.00621 D4 -3.11452 0.00001 -0.00037 0.00052 0.00015 -3.11437 D5 1.20181 0.00002 0.00211 -0.00028 0.00183 1.20363 D6 -0.89618 0.00002 0.00211 -0.00023 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0.00621 D25 3.13667 -0.00001 0.00093 -0.00088 0.00005 3.13671 D26 -0.00657 0.00002 0.00011 0.00072 0.00082 -0.00574 D27 -3.13946 -0.00000 -0.00024 -0.00025 -0.00048 -3.13995 D28 0.01096 -0.00000 -0.00019 0.00003 -0.00016 0.01080 D29 -3.14070 -0.00001 0.00025 -0.00048 -0.00022 -3.14093 D30 1.22841 0.00005 0.00289 -0.00038 0.00251 1.23092 D31 -2.94076 0.00003 0.00289 -0.00047 0.00242 -2.93833 D32 -0.83122 0.00009 0.00290 -0.00030 0.00261 -0.82862 D33 -2.94337 0.00000 0.00182 0.00023 0.00205 -2.94132 D34 -0.82935 -0.00002 0.00181 0.00015 0.00196 -0.82739 D35 1.28018 0.00004 0.00183 0.00032 0.00215 1.28233 D36 -0.85980 0.00001 0.00202 -0.00010 0.00192 -0.85788 D37 1.25422 -0.00001 0.00202 -0.00019 0.00183 1.25605 D38 -2.91944 0.00005 0.00203 -0.00002 0.00202 -2.91742 D39 -0.97149 0.00000 0.00111 -0.00059 0.00052 -0.97097 D40 1.15367 0.00002 0.00067 -0.00026 0.00041 1.15407 D41 -3.06683 0.00001 0.00082 -0.00036 0.00046 -3.06637 D42 -3.07839 -0.00002 0.00109 -0.00060 0.00049 -3.07790 D43 -0.95323 -0.00000 0.00065 -0.00027 0.00038 -0.95285 D44 1.10946 -0.00001 0.00081 -0.00037 0.00043 1.10989 D45 1.07955 -0.00002 0.00102 -0.00059 0.00043 1.07998 D46 -3.07848 -0.00000 0.00058 -0.00026 0.00032 -3.07816 D47 -1.01578 -0.00001 0.00073 -0.00036 0.00037 -1.01541 D48 0.07616 0.00000 -0.00037 0.00072 0.00035 0.07651 D49 -3.07010 0.00001 0.00055 -0.00010 0.00045 -3.06964 D50 2.16663 0.00001 -0.00034 0.00071 0.00037 2.16700 D51 -0.97963 0.00002 0.00058 -0.00010 0.00048 -0.97916 D52 -2.01385 0.00003 -0.00031 0.00074 0.00043 -2.01342 D53 1.12308 0.00003 0.00061 -0.00007 0.00053 1.12361 D54 1.01523 -0.00002 -0.00109 0.00110 0.00001 1.01524 D55 3.11078 -0.00002 -0.00103 0.00099 -0.00005 3.11073 D56 -1.07487 -0.00003 -0.00066 0.00069 0.00003 -1.07484 D57 -1.11144 0.00003 -0.00090 0.00123 0.00033 -1.11111 D58 0.98411 0.00003 -0.00085 0.00112 0.00028 0.98439 D59 3.08165 0.00002 -0.00047 0.00083 0.00035 3.08200 D60 3.09043 0.00001 -0.00113 0.00127 0.00014 3.09057 D61 -1.09720 0.00001 -0.00107 0.00115 0.00008 -1.09712 D62 1.00033 -0.00000 -0.00070 0.00086 0.00016 1.00049 D63 2.30267 0.00000 -0.00290 -0.00044 -0.00334 2.29933 D64 -0.84841 0.00003 -0.00252 0.00061 -0.00192 -0.85033 D65 -1.84080 -0.00003 -0.00298 -0.00061 -0.00358 -1.84438 D66 1.29130 -0.00001 -0.00260 0.00045 -0.00216 1.28915 D67 0.25064 -0.00002 -0.00273 -0.00070 -0.00343 0.24722 D68 -2.90044 0.00001 -0.00235 0.00035 -0.00200 -2.90244 D69 -0.01024 -0.00002 0.00018 -0.00075 -0.00057 -0.01081 D70 -3.14093 -0.00001 -0.00029 -0.00021 -0.00050 -3.14143 D71 3.10749 0.00000 0.00048 -0.00030 0.00018 3.10767 D72 -0.02321 0.00001 0.00001 0.00024 0.00025 -0.02295 D73 2.90147 0.00003 0.00270 0.00169 0.00439 2.90586 D74 -0.23994 0.00003 0.00289 0.00151 0.00440 -0.23555 D75 -0.25156 0.00003 0.00320 0.00112 0.00432 -0.24724 D76 2.89021 0.00002 0.00338 0.00094 0.00432 2.89453 D77 3.13287 0.00000 0.00036 -0.00006 0.00030 3.13317 D78 -0.02664 0.00001 0.00022 0.00036 0.00059 -0.02605 D79 -0.00890 0.00000 0.00017 0.00012 0.00029 -0.00860 D80 3.11478 0.00001 0.00004 0.00054 0.00058 3.11536 D81 -3.13603 -0.00000 -0.00026 -0.00000 -0.00027 -3.13630 D82 -0.00174 -0.00000 -0.00020 -0.00004 -0.00024 -0.00198 D83 0.00573 -0.00000 -0.00008 -0.00018 -0.00026 0.00547 D84 3.14003 -0.00000 -0.00002 -0.00022 -0.00024 3.13979 D85 0.00577 -0.00000 -0.00014 0.00003 -0.00011 0.00566 D86 3.13843 0.00000 -0.00016 0.00020 0.00004 3.13847 D87 -3.11808 -0.00001 -0.00001 -0.00039 -0.00040 -3.11848 D88 0.01457 -0.00001 -0.00003 -0.00022 -0.00025 0.01432 D89 3.13961 -0.00000 -0.00003 0.00001 -0.00002 3.13959 D90 0.00059 -0.00000 0.00002 -0.00012 -0.00010 0.00049 D91 0.00690 -0.00000 -0.00001 -0.00016 -0.00017 0.00673 D92 -3.13212 -0.00000 0.00003 -0.00029 -0.00025 -3.13237 D93 3.14046 0.00000 0.00012 -0.00007 0.00005 3.14052 D94 0.00149 0.00000 -0.00005 0.00006 0.00000 0.00149 D95 -0.00371 0.00000 0.00007 0.00006 0.00013 -0.00357 D96 3.14051 0.00000 -0.00010 0.00019 0.00009 3.14059 D97 0.00049 -0.00000 -0.00004 0.00009 0.00005 0.00054 D98 -3.13374 -0.00000 -0.00010 0.00012 0.00003 -3.13371 D99 3.13945 0.00000 0.00014 -0.00004 0.00010 3.13955 D100 0.00522 0.00000 0.00007 -0.00000 0.00007 0.00529 D101 3.13385 0.00000 0.00048 -0.00035 0.00012 3.13397 D102 -0.01368 0.00001 -0.00019 0.00029 0.00010 -0.01358 D103 -0.00331 -0.00000 -0.00040 0.00042 0.00002 -0.00329 D104 3.13234 0.00001 -0.00106 0.00107 0.00000 3.13235 D105 0.03046 0.00001 -0.00102 0.00083 -0.00019 0.03027 D106 -3.13413 -0.00000 -0.00029 0.00006 -0.00022 -3.13436 D107 -3.11566 0.00001 -0.00013 0.00004 -0.00009 -3.11575 D108 0.00294 -0.00000 0.00060 -0.00073 -0.00012 0.00281 D109 -3.14046 0.00000 0.00018 -0.00014 0.00004 -3.14042 D110 -0.00070 0.00000 -0.00001 0.00013 0.00011 -0.00059 D111 0.00713 -0.00001 0.00085 -0.00079 0.00006 0.00719 D112 -3.13630 -0.00001 0.00066 -0.00052 0.00013 -3.13617 D113 -3.13825 0.00000 0.00006 -0.00013 -0.00008 -3.13833 D114 -0.00331 0.00000 -0.00030 0.00030 -0.00000 -0.00331 D115 0.00518 -0.00000 0.00025 -0.00040 -0.00015 0.00503 D116 3.14012 0.00000 -0.00011 0.00003 -0.00008 3.14004 D117 -0.00547 -0.00000 -0.00006 0.00011 0.00005 -0.00542 D118 3.13182 0.00000 -0.00024 0.00032 0.00008 3.13190 D119 -3.14031 -0.00000 0.00030 -0.00033 -0.00003 -3.14034 D120 -0.00302 -0.00000 0.00012 -0.00012 0.00000 -0.00301 D121 3.12034 -0.00000 0.00036 -0.00030 0.00005 3.12039 D122 0.00151 0.00000 -0.00037 0.00046 0.00009 0.00160 D123 -0.01706 -0.00001 0.00053 -0.00050 0.00003 -0.01703 D124 -3.13588 0.00000 -0.00020 0.00026 0.00006 -3.13582 Item Value Threshold Converged? Maximum Force 0.000246 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.018651 0.000006 NO RMS Displacement 0.003456 0.000004 NO Predicted change in Energy=-1.726456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902235 8.085736 6.692332 2 9 0 -1.723225 11.017530 3.033425 3 9 0 2.312053 9.211169 -0.085452 4 8 0 1.182645 8.321994 4.471165 5 7 0 1.080456 11.279153 4.990792 6 7 0 2.354399 11.067567 5.378453 7 7 0 2.182189 13.006150 4.228928 8 7 0 -0.474146 7.323514 6.508895 9 7 0 3.563449 4.013690 12.044183 10 6 0 2.971074 12.130014 4.899167 11 6 0 0.999821 12.432157 4.304462 12 6 0 0.043434 10.310080 5.235542 13 6 0 0.063970 9.133481 4.230527 14 6 0 -1.252189 8.309367 4.387765 15 6 0 -1.245590 7.079459 3.479273 16 6 0 -1.421085 7.884559 5.815681 17 6 0 -2.170603 7.363769 8.062705 18 6 0 -0.874124 7.025273 7.791350 19 6 0 2.814566 4.525436 11.322817 20 6 0 0.071939 6.388057 8.712410 21 6 0 -0.186185 6.320626 10.084916 22 6 0 0.706805 5.709406 10.943207 23 6 0 1.887604 5.156008 10.438718 24 6 0 2.159336 5.224025 9.070030 25 6 0 1.256929 5.834864 8.219343 26 6 0 0.183358 9.635836 2.804181 27 6 0 1.217033 9.193320 1.985565 28 6 0 1.306656 9.653854 0.685001 29 6 0 0.400365 10.549568 0.149178 30 6 0 -0.632284 11.002309 0.958324 31 6 0 -0.718647 10.539698 2.255724 32 1 0 4.027545 12.281228 5.045187 33 1 0 0.072188 12.801332 3.899607 34 1 0 1.027315 7.882040 5.322552 35 1 0 -2.084059 8.959600 4.116775 36 1 0 -2.729087 7.212560 8.970004 37 1 0 -1.085017 6.763530 10.490416 38 1 0 0.502511 5.663369 12.002962 39 1 0 3.072592 4.796731 8.682138 40 1 0 1.459970 5.882971 7.159889 41 1 0 1.944675 8.498308 2.372574 42 1 0 0.507662 10.885155 -0.871322 43 1 0 -1.365386 11.709029 0.598723 44 1 0 -0.911258 10.828061 5.196706 45 1 0 0.187585 9.913046 6.237738 46 1 0 -0.386483 6.453738 3.712704 47 1 0 -2.153910 6.496291 3.620285 48 1 0 -1.183968 7.378351 2.434412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834571 0.000000 3 F 8.625182 5.410527 0.000000 4 O 4.655712 4.216289 4.777965 0.000000 5 N 5.380983 3.429337 5.617975 3.004205 0.000000 6 N 6.184642 4.704112 5.770812 3.119992 1.348325 7 N 7.492010 4.542697 5.747401 4.795736 2.185583 8 N 2.551520 5.223490 7.403483 2.809673 4.513148 9 N 9.328930 12.577617 13.255483 9.032182 10.426051 10 C 7.353052 5.172528 5.813810 4.228791 2.075282 11 C 6.310257 3.321397 5.600720 4.117603 1.344235 12 C 3.968238 2.910479 5.887887 2.415484 1.440284 13 C 3.994575 2.859503 4.866990 1.402802 2.493022 14 C 2.843184 3.064353 5.790228 2.436295 3.824200 15 C 3.752441 3.991906 5.468846 2.902424 5.033150 16 C 1.732858 4.200921 7.107713 2.962851 4.296675 17 C 1.713022 6.232477 9.481538 5.006159 5.944431 18 C 2.538830 6.268727 8.773476 4.115266 5.455181 19 C 8.173062 11.465289 12.343307 8.001385 9.418831 20 C 3.975996 7.543573 9.507389 4.791862 6.228191 21 C 4.690647 8.610861 10.864291 6.115012 7.220905 22 C 6.061523 9.830863 11.682059 6.995668 8.160450 23 C 6.749909 10.111077 11.286392 6.792063 8.235550 24 C 6.281906 9.223859 9.987166 5.630355 7.380294 25 C 4.969591 7.914233 9.026758 4.498908 6.332059 26 C 5.200136 2.365732 3.614093 2.345973 2.878636 27 C 6.352068 3.615366 2.342755 2.634122 3.660702 28 C 7.500786 4.068770 1.341787 4.015503 4.607884 29 C 7.732432 3.612133 2.345403 4.924796 4.943282 30 C 6.821871 2.344446 3.600941 4.776831 4.389866 31 C 5.520279 1.357321 4.053546 3.666238 3.356212 32 H 8.266626 6.222176 6.220260 4.909022 3.113270 33 H 6.235652 2.675020 5.812655 4.650190 2.127044 34 H 4.166432 4.757822 5.715212 0.970848 3.413688 35 H 2.840166 2.353492 6.086691 3.347162 4.019750 36 H 2.445446 7.122677 10.555038 6.063996 6.847184 37 H 4.413157 8.608748 11.374534 6.618345 7.438144 38 H 6.757437 10.680521 12.727572 8.016161 9.002310 39 H 7.104607 9.675027 9.845624 5.807897 7.721168 40 H 4.909137 7.316019 8.018598 3.640739 5.828190 41 H 6.505618 4.498522 2.585543 2.239611 3.915998 42 H 8.756312 4.499048 2.583728 5.963855 5.903195 43 H 7.254118 2.556168 4.497884 5.741104 5.045513 44 H 3.704218 2.318399 6.395723 3.345327 2.052513 45 H 3.618385 3.890848 6.707363 2.577279 2.053860 46 H 4.227365 4.803800 5.414011 2.554957 5.202888 47 H 3.538898 4.579465 6.406862 3.897408 5.934238 48 H 4.645720 3.727363 4.683066 3.261852 5.184491 6 7 8 9 10 6 N 0.000000 7 N 2.260347 0.000000 8 N 4.826645 6.674333 0.000000 9 N 9.780130 11.993766 7.608976 0.000000 10 C 1.318634 1.356162 6.128883 10.829444 0.000000 11 C 2.202373 1.316499 5.755896 11.719473 2.081058 12 C 2.436138 3.585574 3.287688 9.919305 3.463579 13 C 3.210061 4.414117 2.959140 9.975562 4.228184 14 C 4.647215 5.820649 2.465046 10.013189 5.717939 15 C 5.698404 6.887475 3.135808 10.289969 6.730858 16 C 4.957518 6.460036 1.300774 8.866986 6.176968 17 C 6.434203 8.092040 2.300851 7.743032 7.691677 18 C 5.708377 7.602815 1.376089 6.844580 7.014887 19 C 8.851367 11.074551 6.466739 1.158912 9.955771 20 C 6.182451 8.267643 2.455355 5.378566 7.477691 21 C 7.151141 9.197719 3.725136 4.818759 8.402932 22 C 7.898794 10.025008 4.864475 3.499716 9.103929 23 C 7.795557 10.013641 5.071435 2.586671 8.972028 24 C 6.914678 9.165056 4.231134 3.504573 8.108495 25 C 6.054443 8.258745 2.852776 4.823496 7.320572 26 C 3.659255 4.169442 4.416339 11.331865 4.287336 27 C 4.039566 4.527900 5.178491 11.554654 4.493318 28 C 5.012469 4.956194 6.520696 12.881598 5.163414 29 C 5.606415 5.084687 7.184580 13.936066 5.627499 30 C 5.334986 4.757467 6.660884 13.760132 5.457669 31 C 4.412901 4.288563 5.337891 12.519547 4.809463 32 H 2.093671 2.144092 6.854677 10.842210 1.077182 33 H 3.225122 2.145345 6.092073 12.479810 3.139000 34 H 3.451357 5.365283 1.993426 8.159438 4.690707 35 H 5.072994 5.881159 3.315243 10.917883 6.018142 36 H 7.321349 8.953442 3.339780 7.699309 8.558323 37 H 7.515749 9.426090 4.066849 5.619968 8.747175 38 H 8.747512 10.824665 5.821917 3.477425 9.918427 39 H 7.124150 9.381815 4.866925 3.486752 8.252163 40 H 5.554598 7.736396 2.497952 5.636946 6.813211 41 H 3.975459 4.880892 4.933557 10.782961 4.541636 42 H 6.519463 5.771933 8.253292 14.945405 6.396610 43 H 6.090492 5.238912 7.413311 14.646167 6.121759 44 H 3.279468 3.905136 3.767593 10.646436 4.105619 45 H 2.601225 4.192977 2.686464 8.939444 3.801911 46 H 5.619125 7.056817 2.929655 9.537785 6.700819 47 H 6.656769 7.845411 3.442379 10.479197 7.722683 48 H 5.898960 6.798781 4.136213 11.234171 6.776259 11 12 13 14 15 11 C 0.000000 12 C 2.506950 0.000000 13 C 3.429657 1.547534 0.000000 14 C 4.698498 2.529865 1.560821 0.000000 15 C 5.862949 3.896533 2.549182 1.529076 0.000000 16 C 5.368912 2.892149 2.505575 1.499310 2.477455 17 C 7.061482 4.644950 4.776064 3.904206 4.684477 18 C 6.701078 4.261927 4.243114 3.657352 4.328386 19 C 10.726922 8.842861 8.893843 8.885470 9.193970 20 C 7.538044 5.241344 5.255919 4.913990 5.440555 21 C 8.495356 6.283701 6.499893 6.127723 6.732955 22 C 9.452734 7.360958 7.562910 7.319240 7.835764 23 C 9.558222 7.552381 7.595233 7.511059 7.870860 24 C 8.718502 6.711802 6.564693 6.563646 6.803875 25 C 7.675720 5.513909 5.311749 5.205750 5.502716 26 C 3.276716 2.526994 1.516930 2.515562 3.005445 27 C 3.989302 3.631369 2.524478 3.556542 3.572685 28 C 4.573140 4.767996 3.792863 4.697424 4.577054 29 C 4.601073 5.104493 4.333113 5.071001 5.083341 30 C 3.988091 4.385245 3.832049 4.404235 4.703199 31 C 3.275952 3.084284 2.547505 3.131236 3.707828 32 H 3.120668 4.449135 5.126589 6.639539 7.570762 33 H 1.077357 2.826992 3.682758 4.708506 5.886684 34 H 4.662706 2.621254 1.920067 2.500515 3.034453 35 H 4.648032 2.757112 2.158055 1.090067 2.155079 36 H 7.931975 5.588176 5.826984 4.937725 5.689165 37 H 8.645571 6.439341 6.791395 6.297612 7.020094 38 H 10.263075 8.221961 8.523189 8.250546 8.815580 39 H 9.042132 7.172993 6.904784 7.034485 7.136339 40 H 7.159402 5.030803 4.593016 4.574700 4.722136 41 H 4.483315 3.885077 2.718913 3.783733 3.662745 42 H 5.424406 6.151423 5.412401 6.114716 6.040272 43 H 4.455291 5.043999 4.676164 5.091891 5.453883 44 H 2.649801 1.086853 2.180866 2.667291 4.136831 45 H 3.277683 1.087572 2.156826 2.840271 4.206225 46 H 6.165509 4.168361 2.766237 2.156041 1.088155 47 H 6.756376 4.688535 3.499451 2.165495 1.088585 48 H 5.814376 4.236493 2.804257 2.164955 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425308 0.000000 18 C 2.222793 1.367139 0.000000 19 C 7.717059 6.598210 5.685673 0.000000 20 C 3.586039 2.530439 1.466094 4.219667 0.000000 21 C 4.711394 3.019172 2.496044 3.709395 1.398195 22 C 5.962444 4.394733 3.763648 2.447151 2.416626 23 C 6.305941 5.195063 4.257916 1.427764 2.791903 24 C 5.521653 4.933718 3.752519 2.447939 2.416628 25 C 4.141329 3.756335 2.478233 3.711116 1.397618 26 C 3.835406 6.193181 5.727579 10.276507 6.742970 27 C 4.831388 7.194092 6.540680 10.560565 7.377749 28 C 6.074113 8.471501 7.884506 11.905360 8.753813 29 C 6.521442 8.909719 8.511625 12.921638 9.526540 30 C 5.825503 8.128815 7.909839 12.698558 9.050586 31 C 4.496273 6.776115 6.558850 11.439716 7.716860 32 H 7.043574 8.467813 7.693688 10.051481 7.989043 33 H 5.484146 7.206149 7.028800 11.450552 8.018302 34 H 2.497568 4.243079 3.231793 7.103819 3.825685 35 H 2.116962 4.257292 4.325282 9.776778 5.690432 36 H 3.480259 1.076086 2.205718 6.594578 2.931196 37 H 4.819004 2.726273 2.719916 4.572604 2.154260 38 H 6.849552 5.055939 4.635470 2.665162 3.396807 39 H 6.159902 5.870644 4.619141 2.667089 3.396638 40 H 3.756825 4.023543 2.674246 4.583427 2.142910 41 H 4.853866 7.113387 6.283199 9.830934 6.939295 42 H 7.578895 9.969458 9.583835 13.945066 10.595360 43 H 6.468873 8.674139 8.597255 13.567690 9.808698 44 H 3.050779 4.669177 4.603776 9.546417 5.748085 45 H 2.623111 3.923056 3.446762 7.860369 4.308471 46 H 2.745936 4.788920 4.147264 8.478142 5.021108 47 H 2.698904 4.526355 4.394935 9.375448 5.558404 48 H 3.427163 5.714135 5.377494 10.155350 6.478521 21 22 23 24 25 21 C 0.000000 22 C 1.381189 0.000000 23 C 2.404602 1.398229 0.000000 24 C 2.781006 2.419553 1.397058 0.000000 25 C 2.408091 2.781692 2.405040 1.382437 0.000000 26 C 8.008513 9.051773 9.014403 7.913875 6.702531 27 C 8.707519 9.624829 9.391770 8.175138 7.081017 28 C 10.084512 11.006783 10.756538 9.521510 8.447098 29 C 10.814198 11.833517 11.712258 10.537409 9.385611 30 C 10.267027 11.380065 11.419586 10.343185 9.110105 31 C 8.909564 10.041713 10.135978 9.109002 7.848765 32 H 8.870354 9.434129 9.189031 8.336287 7.701116 33 H 8.962386 10.015511 10.222851 9.407711 8.282234 34 H 5.156618 6.034470 5.860589 4.731818 3.554582 35 H 6.795942 8.059334 8.379044 7.516359 6.144692 36 H 2.916321 4.237730 5.263114 5.278348 4.283674 37 H 1.080969 2.127633 3.379834 3.861787 3.391887 38 H 2.141306 1.080248 2.150060 3.397085 3.861907 39 H 3.861304 3.397405 2.149151 1.080313 2.142086 40 H 3.384841 3.861461 3.385567 2.138214 1.079807 41 H 8.292351 9.097584 8.731374 7.458077 6.461551 42 H 11.889302 12.900044 12.753210 11.558845 10.426266 43 H 10.973298 12.136631 12.261710 11.235746 9.972773 44 H 6.688595 7.863907 8.214895 7.472376 6.226506 45 H 5.276928 6.331004 6.570213 5.822078 4.658521 46 H 6.376749 7.350475 7.217675 6.057585 4.836694 47 H 6.759753 7.901144 8.038733 7.065584 5.763909 48 H 7.787462 8.874682 8.856764 7.736293 6.465737 26 27 28 29 30 26 C 0.000000 27 C 1.390840 0.000000 28 C 2.398551 1.382603 0.000000 29 C 2.816210 2.424597 1.382307 0.000000 30 C 2.437152 2.783458 2.377505 1.387824 0.000000 31 C 1.389742 2.373304 2.711778 2.385334 1.380114 32 H 5.176677 5.176432 5.772136 6.334508 6.328673 33 H 3.351520 4.241695 4.665214 4.386782 3.519079 34 H 3.182806 3.590394 4.972347 5.854278 5.615767 35 H 2.705805 3.936228 4.874014 4.943904 4.031888 36 H 7.236848 8.263030 9.533541 9.936602 9.107458 37 H 8.302838 9.139792 10.498582 11.112229 10.441887 38 H 10.024965 10.645156 12.027754 12.821762 12.319743 39 H 8.143401 8.222966 9.521783 10.632371 10.577930 40 H 5.889476 6.147443 7.494480 8.488225 8.309306 41 H 2.140676 1.078092 2.142489 3.396476 3.861457 42 H 3.895548 3.395190 2.139307 1.079607 2.158890 43 H 3.400115 3.862772 3.372091 2.159703 1.079909 44 H 2.888557 4.184905 5.162692 5.222591 4.251126 45 H 3.444731 4.433818 5.670307 6.125438 5.452604 46 H 3.357957 3.613804 4.719581 5.485769 5.323206 47 H 3.998198 4.616225 5.528256 5.916245 5.450283 48 H 2.665060 3.043087 3.800206 4.217704 3.951742 31 32 33 34 35 31 C 0.000000 32 H 5.774113 0.000000 33 H 2.905644 4.150628 0.000000 34 H 4.417800 5.332089 5.209268 0.000000 35 H 2.797243 7.017612 4.410836 3.506520 0.000000 36 H 7.758432 9.313843 8.049251 5.278510 5.198273 37 H 9.066632 9.286215 9.012932 5.693842 6.814992 38 H 10.967154 10.229006 10.807407 7.058740 8.930142 39 H 9.415622 8.375980 9.795338 4.998910 8.047550 40 H 7.105091 7.211248 7.772972 2.749414 5.593419 41 H 3.357709 5.078553 4.934983 3.150191 4.414264 42 H 3.376624 7.024506 5.159762 6.903101 5.941876 43 H 2.128676 7.013000 3.762391 6.533408 4.522449 44 H 2.961356 5.150382 2.558014 3.528873 2.456189 45 H 4.131632 4.666450 3.717845 2.380692 3.250833 46 H 4.350653 7.430935 6.366888 2.574972 3.053585 47 H 4.502349 8.585234 6.692315 3.864997 2.513816 48 H 3.200400 7.616707 5.756166 3.672169 2.478075 36 37 38 39 40 36 H 0.000000 37 H 2.283911 0.000000 38 H 4.694897 2.453242 0.000000 39 H 6.291151 4.942052 4.287686 0.000000 40 H 4.753159 4.283078 4.941691 2.469353 0.000000 41 H 8.186775 8.836733 10.142046 7.401652 5.476615 42 H 10.991642 12.190714 13.892957 11.615350 9.509421 43 H 9.599805 11.062647 13.042075 11.524630 9.218161 44 H 5.533003 6.676374 8.660133 8.024726 5.825009 45 H 4.823368 5.442815 7.169152 6.361999 4.325602 46 H 5.805412 6.820653 8.375165 6.277431 3.951993 47 H 5.428016 6.957920 8.832871 7.471759 5.095595 48 H 6.717800 8.080037 9.866231 7.988563 5.617535 41 42 43 44 45 41 H 0.000000 42 H 4.276086 0.000000 43 H 4.940828 2.519545 0.000000 44 H 4.643256 6.231979 4.703593 0.000000 45 H 4.475303 7.182352 6.118477 1.768744 0.000000 46 H 3.377944 6.438186 6.186534 4.648909 4.321129 47 H 4.728980 6.820603 6.076532 4.774256 4.899783 48 H 3.323633 5.107559 4.707169 4.427769 4.771909 46 47 48 46 H 0.000000 47 H 1.770354 0.000000 48 H 1.767744 1.767798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391846 0.0703573 0.0656692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7647358724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7249122091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.005012 0.000142 0.000936 Rot= 1.000000 0.000026 -0.000044 0.000129 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1369 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3335 2867. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026179 A.U. after 8 cycles NFock= 8 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 -0.000044943 -0.000023311 0.000016587 2 9 0.000044973 -0.000025982 -0.000050934 3 9 0.000058217 -0.000022550 -0.000029776 4 8 0.000005000 -0.000031680 -0.000001501 5 7 0.000100024 0.000105868 -0.000068886 6 7 0.000006619 -0.000052592 0.000039092 7 7 0.000008618 0.000110459 -0.000053182 8 7 0.000039004 -0.000026454 -0.000042191 9 7 0.000123403 -0.000074020 -0.000035787 10 6 -0.000091168 -0.000075624 0.000035554 11 6 0.000019649 -0.000035504 -0.000017824 12 6 -0.000058612 -0.000040975 0.000048633 13 6 0.000028564 0.000045661 -0.000011832 14 6 -0.000128951 -0.000022204 -0.000015994 15 6 0.000041883 0.000012432 -0.000008834 16 6 0.000065443 0.000031067 0.000016848 17 6 0.000011358 0.000048423 -0.000011035 18 6 -0.000023916 -0.000009826 -0.000010113 19 6 -0.000239710 0.000129757 0.000106655 20 6 -0.000019240 0.000006565 -0.000014732 21 6 -0.000034162 0.000012790 0.000028831 22 6 -0.000001982 -0.000015513 0.000107040 23 6 0.000085330 -0.000043333 -0.000117559 24 6 0.000049098 -0.000024956 -0.000025450 25 6 0.000040567 -0.000000701 -0.000029531 26 6 -0.000007607 0.000028511 0.000054808 27 6 0.000007115 0.000026730 -0.000032776 28 6 -0.000019573 -0.000007946 0.000053561 29 6 -0.000043840 0.000026762 0.000010783 30 6 0.000002471 0.000024698 -0.000038309 31 6 -0.000016292 -0.000000393 0.000054880 32 1 -0.000010051 -0.000005896 -0.000002861 33 1 -0.000012641 -0.000021501 0.000014419 34 1 0.000000060 -0.000007844 0.000023079 35 1 0.000008099 -0.000025371 0.000012567 36 1 -0.000006842 0.000015201 -0.000003203 37 1 0.000015484 -0.000026573 0.000006000 38 1 -0.000018614 0.000006429 -0.000011000 39 1 -0.000012525 0.000003710 -0.000018474 40 1 0.000002459 -0.000006202 0.000012229 41 1 0.000003530 -0.000023475 -0.000017358 42 1 -0.000007429 0.000004764 -0.000007553 43 1 0.000009392 -0.000003725 -0.000005027 44 1 0.000052614 -0.000029465 0.000042845 45 1 -0.000014718 0.000028509 0.000000127 46 1 -0.000010857 -0.000016489 0.000000253 47 1 0.000004544 0.000024568 -0.000003555 48 1 -0.000009842 0.000007201 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239710 RMS 0.000045764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256522 RMS 0.000028499 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.05D-06 DEPred=-1.73D-06 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 2.1213D-01 4.9222D-02 Trust test= 6.06D-01 RLast= 1.64D-02 DXMaxT set to 1.26D-01 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00131 0.00384 0.00489 0.00770 0.01067 Eigenvalues --- 0.01093 0.01298 0.01384 0.01687 0.01750 Eigenvalues --- 0.01762 0.01835 0.01847 0.01932 0.02117 Eigenvalues --- 0.02120 0.02129 0.02185 0.02193 0.02225 Eigenvalues --- 0.02227 0.02229 0.02254 0.02255 0.02262 Eigenvalues --- 0.02275 0.02281 0.02296 0.02299 0.02315 Eigenvalues --- 0.02320 0.02338 0.02397 0.02498 0.02552 Eigenvalues --- 0.02614 0.03546 0.04554 0.04955 0.05215 Eigenvalues --- 0.05409 0.05576 0.05655 0.05718 0.05943 Eigenvalues --- 0.06902 0.07250 0.08189 0.09719 0.12790 Eigenvalues --- 0.15762 0.15852 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16045 0.16159 0.16280 0.17579 Eigenvalues --- 0.18860 0.19659 0.21519 0.22036 0.22398 Eigenvalues --- 0.22814 0.23133 0.23396 0.23530 0.23792 Eigenvalues --- 0.24384 0.24587 0.24668 0.24939 0.24997 Eigenvalues --- 0.25000 0.25276 0.25484 0.26247 0.26793 Eigenvalues --- 0.27417 0.29508 0.29868 0.30037 0.31087 Eigenvalues --- 0.31326 0.33617 0.34808 0.34975 0.34997 Eigenvalues --- 0.35072 0.35116 0.35363 0.35683 0.35890 Eigenvalues --- 0.35946 0.35952 0.35997 0.36021 0.36051 Eigenvalues --- 0.36225 0.36294 0.36445 0.36492 0.38013 Eigenvalues --- 0.38488 0.39493 0.41545 0.42226 0.42913 Eigenvalues --- 0.43561 0.44304 0.44708 0.46106 0.46983 Eigenvalues --- 0.47314 0.47498 0.47716 0.47927 0.48079 Eigenvalues --- 0.48730 0.48859 0.49524 0.50071 0.52993 Eigenvalues --- 0.53336 0.53958 0.54504 0.56688 0.60219 Eigenvalues --- 0.64395 0.67452 1.29293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.44710655D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79394 0.47375 0.30712 -0.24205 -0.24213 RFO-DIIS coefs: -0.03550 -0.01600 0.02382 -0.06295 Iteration 1 RMS(Cart)= 0.00266790 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27463 0.00003 -0.00015 0.00010 -0.00005 3.27458 R2 3.23714 -0.00003 0.00004 -0.00009 -0.00004 3.23710 R3 2.56497 -0.00007 0.00009 -0.00011 -0.00002 2.56495 R4 2.53561 0.00007 -0.00009 0.00010 0.00001 2.53562 R5 2.65091 0.00003 -0.00006 0.00004 -0.00002 2.65089 R6 1.83464 0.00002 -0.00002 0.00004 0.00002 1.83466 R7 2.54797 -0.00006 0.00016 -0.00021 -0.00005 2.54791 R8 2.54024 -0.00002 -0.00003 0.00004 0.00001 2.54025 R9 2.72174 0.00004 -0.00010 0.00009 -0.00001 2.72173 R10 2.49186 -0.00002 0.00007 -0.00006 0.00000 2.49186 R11 2.56277 0.00007 -0.00012 0.00014 0.00002 2.56279 R12 2.48782 -0.00001 0.00013 -0.00014 -0.00002 2.48781 R13 2.45811 0.00001 -0.00001 0.00004 0.00003 2.45814 R14 2.60043 0.00002 -0.00004 0.00006 0.00002 2.60045 R15 2.19003 0.00009 -0.00005 0.00007 0.00002 2.19005 R16 2.03558 -0.00001 0.00006 -0.00007 -0.00001 2.03557 R17 2.03591 0.00000 0.00003 -0.00004 -0.00001 2.03590 R18 2.92442 0.00001 -0.00019 0.00026 0.00006 2.92448 R19 2.05386 -0.00006 0.00005 -0.00012 -0.00007 2.05379 R20 2.05521 -0.00001 0.00007 -0.00007 0.00001 2.05522 R21 2.94952 0.00004 -0.00016 0.00024 0.00009 2.94961 R22 2.86658 0.00002 0.00009 -0.00004 0.00006 2.86664 R23 2.88953 -0.00001 -0.00001 -0.00001 -0.00002 2.88951 R24 2.83329 -0.00002 -0.00004 0.00003 -0.00001 2.83328 R25 2.05993 -0.00003 0.00008 -0.00012 -0.00004 2.05989 R26 2.05631 0.00000 -0.00000 0.00001 0.00001 2.05632 R27 2.05713 -0.00002 0.00002 -0.00006 -0.00004 2.05709 R28 2.05700 0.00000 -0.00001 0.00002 0.00001 2.05701 R29 2.58352 0.00001 0.00003 0.00000 0.00003 2.58355 R30 2.03351 -0.00000 -0.00000 0.00000 0.00000 2.03351 R31 2.77052 0.00002 -0.00003 0.00005 0.00002 2.77054 R32 2.69808 -0.00005 0.00007 -0.00014 -0.00007 2.69802 R33 2.64221 0.00006 -0.00005 0.00012 0.00007 2.64228 R34 2.64112 0.00006 -0.00008 0.00016 0.00008 2.64119 R35 2.61007 0.00000 -0.00004 -0.00000 -0.00004 2.61003 R36 2.04273 -0.00002 0.00003 -0.00006 -0.00003 2.04270 R37 2.64227 0.00003 -0.00005 0.00011 0.00007 2.64234 R38 2.04137 -0.00001 0.00002 -0.00001 0.00000 2.04138 R39 2.64006 0.00004 -0.00005 0.00009 0.00003 2.64009 R40 2.61243 0.00000 -0.00000 -0.00002 -0.00002 2.61240 R41 2.04150 -0.00000 0.00001 -0.00000 0.00001 2.04150 R42 2.04054 -0.00001 0.00001 -0.00003 -0.00002 2.04052 R43 2.62831 0.00004 -0.00003 0.00005 0.00002 2.62833 R44 2.62623 -0.00000 0.00005 -0.00002 0.00002 2.62625 R45 2.61274 -0.00001 0.00003 -0.00001 0.00002 2.61276 R46 2.03730 0.00001 -0.00004 0.00005 0.00001 2.03731 R47 2.61218 0.00004 -0.00007 0.00009 0.00002 2.61220 R48 2.62261 -0.00003 0.00004 -0.00006 -0.00001 2.62260 R49 2.04016 0.00001 -0.00001 0.00002 0.00001 2.04017 R50 2.60804 0.00003 -0.00005 0.00006 0.00001 2.60805 R51 2.04073 -0.00001 0.00001 -0.00002 -0.00001 2.04073 A1 1.56151 -0.00002 0.00004 -0.00003 0.00001 1.56152 A2 1.85979 0.00000 0.00012 -0.00013 -0.00000 1.85979 A3 1.91567 0.00007 -0.00036 0.00043 0.00007 1.91574 A4 2.12451 -0.00003 0.00056 -0.00044 0.00012 2.12463 A5 2.24042 -0.00004 -0.00019 0.00001 -0.00018 2.24024 A6 1.78331 -0.00007 0.00062 -0.00071 -0.00009 1.78323 A7 1.78483 -0.00008 0.00050 -0.00056 -0.00006 1.78477 A8 1.95902 -0.00004 0.00006 -0.00010 -0.00004 1.95898 A9 2.01321 0.00008 -0.00068 0.00077 0.00009 2.01330 A10 2.12058 -0.00004 0.00035 -0.00042 -0.00007 2.12051 A11 2.14936 -0.00004 0.00033 -0.00035 -0.00001 2.14935 A12 1.92772 0.00001 -0.00007 0.00006 -0.00001 1.92771 A13 2.13819 -0.00004 0.00008 -0.00009 -0.00002 2.13817 A14 2.21722 0.00002 0.00000 0.00003 0.00003 2.21725 A15 1.97322 -0.00008 -0.00003 -0.00003 -0.00006 1.97316 A16 1.88149 0.00001 -0.00021 0.00002 -0.00019 1.88131 A17 1.88261 0.00003 0.00043 -0.00014 0.00029 1.88290 A18 1.92922 0.00002 -0.00035 0.00029 -0.00006 1.92916 A19 1.89561 0.00005 0.00004 0.00009 0.00013 1.89573 A20 1.90005 -0.00003 0.00015 -0.00025 -0.00010 1.89995 A21 1.91665 0.00001 -0.00008 0.00013 0.00006 1.91670 A22 1.92809 -0.00002 -0.00003 -0.00001 -0.00004 1.92804 A23 1.86513 0.00001 0.00040 -0.00040 -0.00000 1.86513 A24 1.90163 0.00001 -0.00018 0.00014 -0.00003 1.90159 A25 1.93896 -0.00002 -0.00018 0.00013 -0.00005 1.93891 A26 1.91341 0.00001 0.00008 -0.00001 0.00007 1.91348 A27 1.94035 -0.00001 0.00002 -0.00008 -0.00007 1.94028 A28 1.91828 -0.00004 -0.00007 -0.00012 -0.00019 1.91809 A29 1.87917 0.00002 -0.00005 0.00014 0.00010 1.87927 A30 1.91605 0.00004 -0.00017 0.00030 0.00013 1.91618 A31 1.91281 -0.00001 0.00010 -0.00011 -0.00000 1.91281 A32 1.89632 0.00000 0.00018 -0.00013 0.00004 1.89636 A33 1.91609 0.00003 -0.00013 0.00018 0.00005 1.91615 A34 1.92872 -0.00002 0.00010 -0.00018 -0.00008 1.92865 A35 1.92804 -0.00001 0.00004 -0.00002 0.00002 1.92806 A36 1.89962 -0.00000 -0.00002 0.00000 -0.00001 1.89961 A37 1.89559 0.00000 -0.00009 0.00011 0.00002 1.89562 A38 1.89513 0.00000 0.00009 -0.00009 -0.00000 1.89513 A39 1.98527 0.00003 -0.00002 0.00005 0.00003 1.98530 A40 2.14743 -0.00004 0.00037 -0.00021 0.00016 2.14758 A41 2.15047 0.00000 -0.00034 0.00016 -0.00019 2.15028 A42 1.92900 0.00002 -0.00003 0.00004 0.00000 1.92900 A43 2.10837 -0.00002 -0.00008 -0.00005 -0.00014 2.10823 A44 2.24558 0.00000 0.00011 0.00003 0.00014 2.24572 A45 1.98992 0.00001 -0.00004 0.00004 0.00000 1.98992 A46 2.08533 0.00001 -0.00008 0.00002 -0.00006 2.08527 A47 2.20789 -0.00002 0.00013 -0.00006 0.00006 2.20795 A48 2.11593 -0.00001 0.00008 -0.00004 0.00004 2.11596 A49 2.09153 0.00000 -0.00000 -0.00002 -0.00002 2.09151 A50 2.07573 0.00001 -0.00008 0.00006 -0.00002 2.07571 A51 2.10829 0.00000 0.00004 -0.00003 0.00001 2.10830 A52 2.09668 0.00002 0.00002 0.00010 0.00012 2.09681 A53 2.07808 -0.00002 -0.00006 -0.00007 -0.00013 2.07795 A54 2.09086 -0.00003 0.00008 -0.00012 -0.00003 2.09083 A55 2.10158 -0.00001 0.00004 -0.00009 -0.00005 2.10154 A56 2.09071 0.00004 -0.00013 0.00021 0.00008 2.09079 A57 2.09400 -0.00008 0.00005 -0.00013 -0.00008 2.09392 A58 2.09655 0.00003 0.00012 -0.00009 0.00002 2.09658 A59 2.09263 0.00005 -0.00017 0.00022 0.00006 2.09268 A60 2.09140 -0.00003 0.00012 -0.00016 -0.00004 2.09136 A61 2.09086 0.00003 -0.00012 0.00021 0.00009 2.09094 A62 2.10093 -0.00001 0.00000 -0.00005 -0.00004 2.10088 A63 2.10744 -0.00000 0.00000 0.00002 0.00002 2.10747 A64 2.08052 0.00001 -0.00002 0.00007 0.00005 2.08057 A65 2.09520 -0.00001 0.00002 -0.00009 -0.00007 2.09513 A66 2.10198 0.00002 -0.00000 -0.00003 -0.00003 2.10195 A67 2.13576 0.00002 -0.00004 0.00011 0.00007 2.13583 A68 2.04544 -0.00003 0.00004 -0.00008 -0.00004 2.04540 A69 2.08961 0.00002 -0.00002 0.00005 0.00004 2.08965 A70 2.08914 0.00001 -0.00007 0.00004 -0.00003 2.08911 A71 2.10442 -0.00002 0.00009 -0.00010 -0.00001 2.10441 A72 2.07009 -0.00001 0.00004 -0.00004 0.00000 2.07009 A73 2.07427 0.00001 -0.00004 0.00006 0.00002 2.07430 A74 2.13882 -0.00000 -0.00000 -0.00003 -0.00003 2.13879 A75 2.06375 -0.00000 0.00001 0.00000 0.00001 2.06377 A76 2.09748 0.00001 -0.00004 0.00004 0.00001 2.09748 A77 2.12194 -0.00001 0.00003 -0.00005 -0.00002 2.12192 A78 2.07750 -0.00000 0.00002 -0.00002 -0.00000 2.07750 A79 2.12288 -0.00001 0.00001 -0.00004 -0.00002 2.12286 A80 2.08279 0.00001 -0.00003 0.00006 0.00003 2.08282 A81 2.07511 0.00000 0.00004 -0.00002 0.00002 2.07513 A82 2.05662 -0.00002 0.00002 -0.00006 -0.00004 2.05658 A83 2.15123 0.00002 -0.00005 0.00008 0.00002 2.15125 A84 3.13725 0.00026 0.00149 0.00158 0.00307 3.14032 A85 3.14275 0.00001 0.00026 0.00002 0.00027 3.14303 D1 -0.00029 0.00002 0.00080 -0.00083 -0.00004 -0.00032 D2 3.13393 0.00001 0.00078 -0.00034 0.00044 3.13437 D3 0.00621 -0.00002 -0.00082 0.00077 -0.00005 0.00616 D4 -3.11437 -0.00001 -0.00046 0.00030 -0.00016 -3.11454 D5 1.20363 0.00001 0.00116 -0.00009 0.00107 1.20470 D6 -0.89430 -0.00000 0.00145 -0.00035 0.00110 -0.89320 D7 -2.97475 -0.00001 0.00114 -0.00010 0.00104 -2.97371 D8 0.00629 0.00001 -0.00011 0.00021 0.00010 0.00639 D9 3.07663 0.00000 -0.00003 0.00025 0.00022 3.07685 D10 -0.00831 -0.00001 0.00009 -0.00015 -0.00007 -0.00837 D11 -3.13940 -0.00000 -0.00041 0.00036 -0.00005 -3.13945 D12 -3.07260 -0.00000 -0.00004 -0.00017 -0.00021 -3.07281 D13 0.07950 0.00000 -0.00054 0.00034 -0.00020 0.07929 D14 -1.37654 -0.00003 0.00126 -0.00019 0.00107 -1.37547 D15 2.76885 -0.00001 0.00187 -0.00055 0.00132 2.77016 D16 0.71971 0.00000 0.00158 -0.00019 0.00139 0.72110 D17 1.67950 -0.00003 0.00136 -0.00013 0.00123 1.68073 D18 -0.45830 -0.00001 0.00197 -0.00050 0.00148 -0.45682 D19 -2.50743 0.00000 0.00168 -0.00013 0.00155 -2.50588 D20 -0.00249 -0.00000 0.00011 -0.00022 -0.00011 -0.00260 D21 3.13083 0.00000 -0.00012 0.00014 0.00002 3.13085 D22 -0.00226 -0.00000 -0.00006 0.00013 0.00007 -0.00219 D23 -3.13542 -0.00000 0.00017 -0.00023 -0.00006 -3.13549 D24 0.00621 0.00000 -0.00001 0.00001 -0.00000 0.00621 D25 3.13671 -0.00000 0.00051 -0.00053 -0.00001 3.13670 D26 -0.00574 -0.00001 -0.00055 0.00065 0.00011 -0.00563 D27 -3.13995 -0.00001 -0.00053 0.00016 -0.00037 -3.14031 D28 0.01080 -0.00000 -0.00011 -0.00004 -0.00015 0.01065 D29 -3.14093 0.00000 0.00023 -0.00027 -0.00004 -3.14096 D30 1.23092 0.00003 0.00283 -0.00024 0.00259 1.23351 D31 -2.93833 0.00003 0.00263 -0.00008 0.00255 -2.93579 D32 -0.82862 0.00003 0.00250 0.00009 0.00258 -0.82603 D33 -2.94132 0.00001 0.00229 -0.00002 0.00226 -2.93905 D34 -0.82739 -0.00000 0.00209 0.00014 0.00222 -0.82516 D35 1.28233 0.00000 0.00195 0.00031 0.00226 1.28459 D36 -0.85788 0.00001 0.00228 -0.00011 0.00218 -0.85571 D37 1.25605 0.00001 0.00208 0.00005 0.00214 1.25818 D38 -2.91742 0.00001 0.00195 0.00022 0.00217 -2.91525 D39 -0.97097 -0.00001 0.00019 0.00005 0.00024 -0.97074 D40 1.15407 0.00001 -0.00006 0.00029 0.00022 1.15429 D41 -3.06637 -0.00000 0.00008 0.00014 0.00022 -3.06615 D42 -3.07790 -0.00002 0.00042 -0.00020 0.00022 -3.07768 D43 -0.95285 -0.00000 0.00016 0.00004 0.00020 -0.95265 D44 1.10989 -0.00001 0.00031 -0.00011 0.00020 1.11010 D45 1.07998 -0.00001 0.00070 -0.00045 0.00026 1.08024 D46 -3.07816 0.00001 0.00045 -0.00021 0.00024 -3.07792 D47 -1.01541 0.00000 0.00060 -0.00036 0.00024 -1.01517 D48 0.07651 -0.00000 -0.00009 -0.00002 -0.00011 0.07641 D49 -3.06964 -0.00001 0.00023 -0.00043 -0.00021 -3.06985 D50 2.16700 0.00000 -0.00004 -0.00003 -0.00007 2.16693 D51 -0.97916 -0.00000 0.00028 -0.00045 -0.00017 -0.97933 D52 -2.01342 0.00001 -0.00033 0.00023 -0.00009 -2.01351 D53 1.12361 0.00000 -0.00001 -0.00019 -0.00020 1.12342 D54 1.01524 -0.00001 -0.00058 0.00084 0.00027 1.01551 D55 3.11073 -0.00001 -0.00062 0.00085 0.00024 3.11097 D56 -1.07484 -0.00002 -0.00041 0.00060 0.00020 -1.07464 D57 -1.11111 0.00002 -0.00038 0.00085 0.00047 -1.11063 D58 0.98439 0.00003 -0.00042 0.00086 0.00044 0.98483 D59 3.08200 0.00001 -0.00021 0.00061 0.00040 3.08240 D60 3.09057 0.00001 -0.00056 0.00090 0.00034 3.09091 D61 -1.09712 0.00001 -0.00060 0.00091 0.00031 -1.09681 D62 1.00049 -0.00001 -0.00039 0.00066 0.00027 1.00076 D63 2.29933 0.00000 -0.00158 -0.00013 -0.00170 2.29763 D64 -0.85033 0.00000 -0.00160 0.00042 -0.00119 -0.85151 D65 -1.84438 -0.00001 -0.00172 -0.00012 -0.00183 -1.84621 D66 1.28915 -0.00001 -0.00174 0.00043 -0.00131 1.28783 D67 0.24722 0.00000 -0.00158 -0.00015 -0.00173 0.24548 D68 -2.90244 -0.00000 -0.00161 0.00039 -0.00122 -2.90366 D69 -0.01081 0.00002 0.00070 -0.00058 0.00012 -0.01069 D70 -3.14143 0.00001 0.00034 -0.00034 -0.00000 -3.14143 D71 3.10767 0.00001 0.00031 -0.00007 0.00024 3.10790 D72 -0.02295 0.00000 -0.00006 0.00018 0.00012 -0.02284 D73 2.90586 0.00002 0.00191 0.00086 0.00278 2.90864 D74 -0.23555 0.00002 0.00199 0.00079 0.00278 -0.23276 D75 -0.24724 0.00002 0.00230 0.00060 0.00291 -0.24434 D76 2.89453 0.00002 0.00238 0.00053 0.00291 2.89744 D77 3.13317 0.00000 0.00020 -0.00002 0.00018 3.13335 D78 -0.02605 0.00001 0.00024 0.00018 0.00042 -0.02563 D79 -0.00860 0.00000 0.00013 0.00005 0.00018 -0.00842 D80 3.11536 0.00001 0.00016 0.00026 0.00042 3.11577 D81 -3.13630 -0.00000 -0.00020 0.00002 -0.00017 -3.13647 D82 -0.00198 -0.00000 -0.00015 -0.00001 -0.00016 -0.00214 D83 0.00547 -0.00000 -0.00012 -0.00005 -0.00017 0.00530 D84 3.13979 -0.00000 -0.00007 -0.00008 -0.00015 3.13964 D85 0.00566 0.00000 -0.00005 -0.00000 -0.00006 0.00561 D86 3.13847 0.00000 -0.00003 0.00007 0.00004 3.13851 D87 -3.11848 -0.00001 -0.00008 -0.00021 -0.00029 -3.11877 D88 0.01432 -0.00000 -0.00006 -0.00013 -0.00019 0.01413 D89 3.13959 -0.00000 -0.00000 -0.00004 -0.00005 3.13954 D90 0.00049 -0.00000 -0.00003 -0.00005 -0.00008 0.00041 D91 0.00673 -0.00000 -0.00003 -0.00011 -0.00014 0.00658 D92 -3.13237 -0.00000 -0.00006 -0.00012 -0.00018 -3.13255 D93 3.14052 0.00000 0.00001 0.00005 0.00006 3.14057 D94 0.00149 0.00000 -0.00003 0.00007 0.00004 0.00153 D95 -0.00357 0.00000 0.00004 0.00005 0.00009 -0.00348 D96 3.14059 0.00000 -0.00000 0.00008 0.00007 3.14067 D97 0.00054 -0.00000 0.00004 -0.00000 0.00003 0.00058 D98 -3.13371 -0.00000 -0.00001 0.00003 0.00001 -3.13370 D99 3.13955 -0.00000 0.00008 -0.00003 0.00005 3.13960 D100 0.00529 -0.00000 0.00003 0.00000 0.00003 0.00533 D101 3.13397 -0.00000 0.00019 -0.00017 0.00002 3.13399 D102 -0.01358 0.00001 -0.00009 0.00019 0.00010 -0.01348 D103 -0.00329 0.00000 -0.00011 0.00022 0.00012 -0.00317 D104 3.13235 0.00001 -0.00039 0.00058 0.00020 3.13254 D105 0.03027 -0.00000 -0.00061 0.00041 -0.00019 0.03007 D106 -3.13436 0.00000 -0.00020 0.00014 -0.00006 -3.13442 D107 -3.11575 -0.00001 -0.00030 0.00001 -0.00029 -3.11604 D108 0.00281 -0.00000 0.00011 -0.00027 -0.00016 0.00265 D109 -3.14042 -0.00000 0.00002 -0.00005 -0.00003 -3.14044 D110 -0.00059 -0.00000 0.00010 -0.00009 0.00001 -0.00058 D111 0.00719 -0.00001 0.00031 -0.00041 -0.00011 0.00708 D112 -3.13617 -0.00001 0.00038 -0.00046 -0.00007 -3.13624 D113 -3.13833 0.00000 -0.00000 -0.00006 -0.00006 -3.13839 D114 -0.00331 0.00000 -0.00002 0.00007 0.00005 -0.00327 D115 0.00503 0.00000 -0.00008 -0.00001 -0.00009 0.00494 D116 3.14004 0.00000 -0.00010 0.00011 0.00001 3.14006 D117 -0.00542 -0.00000 0.00007 -0.00002 0.00005 -0.00537 D118 3.13190 0.00000 0.00006 0.00007 0.00013 3.13203 D119 -3.14034 -0.00000 0.00009 -0.00015 -0.00006 -3.14039 D120 -0.00301 0.00000 0.00008 -0.00005 0.00002 -0.00299 D121 3.12039 0.00001 0.00031 -0.00010 0.00021 3.12060 D122 0.00160 0.00000 -0.00009 0.00017 0.00007 0.00168 D123 -0.01703 0.00000 0.00032 -0.00019 0.00013 -0.01690 D124 -3.13582 -0.00000 -0.00008 0.00008 -0.00000 -3.13582 Item Value Threshold Converged? Maximum Force 0.000257 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.015885 0.000006 NO RMS Displacement 0.002668 0.000004 NO Predicted change in Energy=-9.627844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.089426 6.693951 2 9 0 -1.722000 11.017406 3.033305 3 9 0 2.313720 9.209857 -0.084337 4 8 0 1.183006 8.321273 4.472039 5 7 0 1.079751 11.280276 4.989279 6 7 0 2.354930 11.070008 5.373483 7 7 0 2.177220 13.009245 4.225757 8 7 0 -0.474409 7.323123 6.509383 9 7 0 3.563940 4.009317 12.040815 10 6 0 2.968920 12.133647 4.893393 11 6 0 0.995817 12.433640 4.303936 12 6 0 0.044431 10.309921 5.236111 13 6 0 0.064693 9.133180 4.231203 14 6 0 -1.251818 8.309535 4.388413 15 6 0 -1.245343 7.079382 3.480272 16 6 0 -1.420906 7.885339 5.816484 17 6 0 -2.169859 7.366979 8.064229 18 6 0 -0.874118 7.026129 7.792220 19 6 0 2.813273 4.522670 11.322433 20 6 0 0.071528 6.387811 8.712965 21 6 0 -0.187324 6.318472 10.085280 22 6 0 0.705381 5.706425 10.943245 23 6 0 1.886628 5.154023 10.438616 24 6 0 2.159048 5.223776 9.070135 25 6 0 1.256908 5.835451 8.219785 26 6 0 0.184479 9.635420 2.804818 27 6 0 1.218191 9.192518 1.986437 28 6 0 1.308268 9.652914 0.685843 29 6 0 0.402373 10.548890 0.149763 30 6 0 -0.630366 11.001944 0.958609 31 6 0 -0.717187 10.539426 2.256016 32 1 0 4.025571 12.286091 5.036782 33 1 0 0.066648 12.801841 3.901736 34 1 0 1.026944 7.880689 5.322982 35 1 0 -2.083463 8.959882 4.117083 36 1 0 -2.728102 7.217369 8.971941 37 1 0 -1.086581 6.760304 10.490964 38 1 0 0.500451 5.658913 12.002814 39 1 0 3.072590 4.797208 8.682103 40 1 0 1.460498 5.884871 7.160508 41 1 0 1.945481 8.497243 2.373646 42 1 0 0.509979 10.884364 -0.870747 43 1 0 -1.363218 11.708777 0.598731 44 1 0 -0.910883 10.826779 5.198654 45 1 0 0.190498 9.913303 6.238198 46 1 0 -0.386641 6.453299 3.714239 47 1 0 -2.153988 6.496708 3.621095 48 1 0 -1.183172 7.377944 2.435344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833609 0.000000 3 F 8.625274 5.410542 0.000000 4 O 4.655203 4.216415 4.777935 0.000000 5 N 5.379121 3.427061 5.617019 3.005645 0.000000 6 N 6.184967 4.701123 5.766251 3.121146 1.348298 7 N 7.489084 4.537982 5.747251 4.798563 2.185576 8 N 2.551534 5.223728 7.403416 2.809643 4.514996 9 N 9.329178 12.577350 13.252471 9.030403 10.428912 10 C 7.352236 5.168236 5.809960 4.230985 2.075186 11 C 6.306398 3.317643 5.602373 4.120056 1.344242 12 C 3.966397 2.910871 5.887867 2.415550 1.440278 13 C 3.993837 2.859640 4.867021 1.402790 2.492999 14 C 2.843278 3.064303 5.790435 2.436288 3.823945 15 C 3.753611 3.991869 5.469213 2.902202 5.032959 16 C 1.732831 4.200784 7.107845 2.962756 4.296876 17 C 1.713000 6.231885 9.481445 5.005617 5.943835 18 C 2.538824 6.268690 8.773319 4.114943 5.456358 19 C 8.173075 11.465598 12.342353 8.000940 9.422270 20 C 3.976015 7.543768 9.507045 4.791567 6.230455 21 C 4.690651 8.611943 10.864457 6.115348 7.224555 22 C 6.061535 9.831879 11.681967 6.995860 8.164415 23 C 6.749953 10.111384 11.285599 6.791656 8.238768 24 C 6.282017 9.223448 9.985846 5.629354 7.382374 25 C 4.969704 7.913667 9.025625 4.497818 6.333535 26 C 5.199665 2.365747 3.614137 2.345989 2.877314 27 C 6.351883 3.615366 2.342774 2.634108 3.659913 28 C 7.500733 4.068776 1.341794 4.015500 4.606527 29 C 7.732307 3.612102 2.345434 4.924808 4.941122 30 C 6.821535 2.344412 3.600966 4.776873 4.387285 31 C 5.519731 1.357310 4.053567 3.666292 3.353889 32 H 8.266654 6.217560 6.214459 4.911099 3.113162 33 H 6.229856 2.671637 5.817255 4.652633 2.127037 34 H 4.165694 4.757974 5.715031 0.970862 3.416334 35 H 2.840166 2.353431 6.086841 3.347183 4.018816 36 H 2.445336 7.121792 10.554912 6.063372 6.846061 37 H 4.413220 8.610654 11.375384 6.619298 7.442558 38 H 6.757386 10.681986 12.727779 8.016645 9.006941 39 H 7.104712 9.674082 9.843669 5.806392 7.722598 40 H 4.909343 7.314712 8.016938 3.638807 5.828344 41 H 6.505468 4.498532 2.585556 2.239551 3.916159 42 H 8.756260 4.499006 2.583776 5.963872 5.900957 43 H 7.253732 2.556143 4.497895 5.741164 5.042680 44 H 3.700020 2.320127 6.397070 3.345131 2.052345 45 H 3.618354 3.892047 6.706516 2.576616 2.054065 46 H 4.228276 4.803949 5.414771 2.554873 5.203435 47 H 3.540824 4.579172 6.407169 3.897264 5.933929 48 H 4.646867 3.727410 4.683263 3.261410 5.183783 6 7 8 9 10 6 N 0.000000 7 N 2.260420 0.000000 8 N 4.830588 6.676681 0.000000 9 N 9.786133 11.999869 7.608306 0.000000 10 C 1.318635 1.356171 6.132624 10.837178 0.000000 11 C 2.202410 1.316490 5.756990 11.722788 2.081007 12 C 2.436187 3.585520 3.288066 9.919101 3.463534 13 C 3.209563 4.414372 2.959230 9.974404 4.227982 14 C 4.647495 5.819969 2.464932 10.012126 5.717821 15 C 5.698361 6.887160 3.135166 10.287731 6.730716 16 C 4.959366 6.459980 1.300790 8.866484 6.178252 17 C 6.436323 8.091114 2.300874 7.743616 7.693008 18 C 5.712268 7.604473 1.376098 6.844565 7.018467 19 C 8.858201 11.081035 6.466594 1.158924 9.964123 20 C 6.187814 8.271177 2.455327 5.378546 7.483224 21 C 7.158295 9.202800 3.725423 4.819575 8.410340 22 C 7.906408 10.031059 4.864643 3.500886 9.112272 23 C 7.802164 10.019410 5.071327 2.586652 8.979755 24 C 6.919684 9.169616 4.230816 3.503366 8.114640 25 C 6.058686 8.262116 2.852385 4.822596 7.325513 26 C 3.656082 4.168067 4.416407 11.330376 4.284437 27 C 4.035991 4.527880 5.178472 11.552430 4.490622 28 C 5.007756 4.954899 6.520696 12.879194 5.159000 29 C 5.601008 5.081059 7.184642 13.934082 5.621446 30 C 5.329891 4.752478 6.661016 13.758791 5.451435 31 C 4.408857 4.284563 5.338041 12.518493 4.804653 32 H 2.093625 2.144089 6.859258 10.852399 1.077177 33 H 3.225138 2.145348 6.091709 12.481352 3.138957 34 H 3.455120 5.369277 1.993110 8.158011 4.695048 35 H 5.072525 5.878995 3.315288 10.917270 6.016812 36 H 7.323179 8.951776 3.339837 7.700609 8.559230 37 H 7.523707 9.431569 4.067494 5.621149 8.755153 38 H 8.755974 10.831508 5.822176 3.479595 9.927708 39 H 7.128115 9.386067 4.866431 3.484702 8.257627 40 H 5.556898 7.738421 2.497278 5.635563 6.816330 41 H 3.973133 4.882846 4.933431 10.780308 4.540924 42 H 6.513733 5.767943 8.253349 14.943272 6.390025 43 H 6.085302 5.232708 7.413484 14.645131 6.114905 44 H 3.279522 3.904621 3.766182 10.645046 4.105358 45 H 2.602012 4.193071 2.687875 8.939101 3.802375 46 H 5.619902 7.058007 2.928673 9.534779 6.701981 47 H 6.657047 7.844623 3.441824 10.477285 7.722565 48 H 5.897641 6.797748 4.135595 11.231554 6.774850 11 12 13 14 15 11 C 0.000000 12 C 2.506843 0.000000 13 C 3.430060 1.547568 0.000000 14 C 4.697578 2.529901 1.560867 0.000000 15 C 5.862534 3.896521 2.549153 1.529065 0.000000 16 C 5.367997 2.891824 2.505439 1.499306 2.477554 17 C 7.059204 4.643516 4.775434 3.904207 4.685093 18 C 6.701190 4.261540 4.242861 3.657280 4.328226 19 C 10.730605 8.843194 8.893652 8.885153 9.192858 20 C 7.539622 5.241393 5.255786 4.913861 5.439991 21 C 8.498178 6.284888 6.500485 6.127950 6.732348 22 C 9.456225 7.362093 7.563375 7.319333 7.834941 23 C 9.561415 7.552684 7.595072 7.510796 7.869867 24 C 8.720773 6.711201 6.563918 6.563112 6.802920 25 C 7.677117 5.513011 5.310855 5.205210 5.501964 26 C 3.276531 2.527004 1.516960 2.515689 3.005655 27 C 3.990629 3.631347 2.524491 3.556697 3.572939 28 C 4.573911 4.768005 3.792912 4.697630 4.577426 29 C 4.600175 5.104523 4.333176 5.071213 5.083772 30 C 3.985654 4.385347 3.832135 4.404409 4.703560 31 C 3.273592 3.084429 2.547593 3.131351 3.708053 32 H 3.120616 4.449096 5.126242 6.639594 7.570672 33 H 1.077354 2.826785 3.683426 4.707018 5.886043 34 H 4.665703 2.621841 1.920064 2.500018 3.033309 35 H 4.645845 2.757311 2.158154 1.090048 2.155053 36 H 7.928892 5.586345 5.826202 4.937710 5.689995 37 H 8.648840 6.441464 6.792686 6.298298 7.019745 38 H 10.267182 8.223631 8.523987 8.250779 8.814718 39 H 9.044137 7.171792 6.903521 7.033684 7.135258 40 H 7.159770 5.028878 4.591363 4.573857 4.721501 41 H 4.485878 3.885035 2.718879 3.783813 3.662829 42 H 5.423435 6.151458 5.412469 6.114935 6.040730 43 H 4.451856 5.044161 4.676268 5.092047 5.454216 44 H 2.649156 1.086817 2.180822 2.666317 4.136144 45 H 3.277500 1.087575 2.156953 2.841488 4.207007 46 H 6.166312 4.168387 2.766354 2.156073 1.088159 47 H 6.755346 4.688487 3.499394 2.165416 1.088565 48 H 5.813751 4.236484 2.804128 2.164961 1.088522 16 17 18 19 20 16 C 0.000000 17 C 2.425280 0.000000 18 C 2.222781 1.367155 0.000000 19 C 7.716949 6.598302 5.685645 0.000000 20 C 3.586023 2.530503 1.466107 4.219625 0.000000 21 C 4.711625 3.019016 2.496114 3.709318 1.398234 22 C 5.962587 4.394676 3.763694 2.447094 2.416651 23 C 6.305869 5.195188 4.257923 1.427729 2.791897 24 C 5.521434 4.934025 3.752551 2.447939 2.416668 25 C 4.141085 3.756661 2.478265 3.711077 1.397659 26 C 3.835384 6.192748 5.727408 10.276212 6.742843 27 C 4.831440 7.193819 6.540498 10.559952 7.377493 28 C 6.074223 8.471330 7.884377 11.904683 8.753577 29 C 6.521546 8.909528 8.511546 12.921158 9.526409 30 C 5.825558 8.128520 7.909789 12.698366 9.050576 31 C 4.496257 6.775693 6.558768 11.439643 7.716876 32 H 7.045471 8.470327 7.698480 10.062295 7.996154 33 H 5.481885 7.201808 7.027073 11.452308 8.017963 34 H 2.497106 4.242391 3.231323 7.103568 3.825375 35 H 2.116976 4.257319 4.325338 9.776704 5.690490 36 H 3.480210 1.076086 2.205804 6.594926 2.931410 37 H 4.819569 2.725911 2.720114 4.572440 2.154356 38 H 6.849764 5.055739 4.635495 2.665167 3.396818 39 H 6.159531 5.871010 4.619143 2.667201 3.396666 40 H 3.756429 4.024033 2.674315 4.583362 2.142967 41 H 4.853877 7.113104 6.282934 9.830111 6.938903 42 H 7.579018 9.969319 9.583773 13.944531 10.595224 43 H 6.468922 8.673842 8.597250 13.567645 9.808771 44 H 3.048591 4.665486 4.601400 9.545250 5.746299 45 H 2.624329 3.922938 3.447342 7.860491 4.309028 46 H 2.745883 4.789268 4.146769 8.476520 5.020107 47 H 2.699154 4.527588 4.395070 9.374493 5.558050 48 H 3.427255 5.714719 5.377306 10.154040 6.477899 21 22 23 24 25 21 C 0.000000 22 C 1.381169 0.000000 23 C 2.404593 1.398265 0.000000 24 C 2.781069 2.419637 1.397075 0.000000 25 C 2.408149 2.781737 2.405016 1.382425 0.000000 26 C 8.009088 9.052200 9.014161 7.913009 6.701622 27 C 8.707862 9.624980 9.391250 8.174038 7.079974 28 C 10.084875 11.006932 10.755980 9.520369 8.446061 29 C 10.814743 11.833872 11.711878 10.536402 9.384668 30 C 10.267780 11.380672 11.419456 10.342384 9.109288 31 C 8.910363 10.042388 10.135944 9.108297 7.847992 32 H 8.879656 9.444679 9.198982 8.344347 7.707643 33 H 8.962967 10.016774 10.224101 9.408376 8.282080 34 H 5.156980 6.034748 5.860330 4.730961 3.553498 35 H 6.796452 8.059722 8.379020 7.515990 6.144291 36 H 2.916006 4.237664 5.263484 5.279043 4.284360 37 H 1.080953 2.127521 3.379771 3.861837 3.391983 38 H 2.141259 1.080250 2.150143 3.397189 3.861955 39 H 3.861371 3.397517 2.149223 1.080318 2.142052 40 H 3.384910 3.861495 3.385516 2.138152 1.079796 41 H 8.292478 9.097502 8.730654 7.456819 6.460388 42 H 11.889833 12.900374 12.752790 11.557803 10.425315 43 H 10.974184 12.137393 12.261714 11.235047 9.972035 44 H 6.687860 7.863247 8.213612 7.470373 6.224139 45 H 5.278787 6.332487 6.570473 5.821230 4.657552 46 H 6.375583 7.349072 7.216170 6.056226 4.835590 47 H 6.759084 7.900279 8.037908 7.065031 5.763629 48 H 7.786894 8.873838 8.855612 7.735071 6.464753 26 27 28 29 30 26 C 0.000000 27 C 1.390852 0.000000 28 C 2.398596 1.382614 0.000000 29 C 2.816242 2.424598 1.382317 0.000000 30 C 2.437181 2.783454 2.377516 1.387818 0.000000 31 C 1.389753 2.373294 2.711792 2.385331 1.380118 32 H 5.173171 5.172637 5.766110 6.326799 6.321256 33 H 3.353109 4.245189 4.668975 4.389283 3.519582 34 H 3.182762 3.590265 4.972221 5.854193 5.615751 35 H 2.705911 3.936330 4.874170 4.944082 4.032055 36 H 7.236264 8.262670 9.533288 9.936283 9.106975 37 H 8.304139 9.140822 10.499662 11.113541 10.443440 38 H 10.025745 10.645625 12.028235 12.822492 12.320763 39 H 8.141986 8.221282 9.520025 10.630744 10.576530 40 H 5.887858 6.145751 7.492837 8.486651 8.307810 41 H 2.140674 1.078096 2.142498 3.396483 3.861457 42 H 3.895586 3.395204 2.139324 1.079613 2.158878 43 H 3.400147 3.862766 3.372091 2.159681 1.079906 44 H 2.889569 4.185941 5.164112 5.224286 4.252923 45 H 3.444612 4.433188 5.669731 6.125186 5.452799 46 H 3.358439 3.614430 4.720321 5.486519 5.323821 47 H 3.998281 4.616394 5.528522 5.916528 5.450450 48 H 2.665179 3.043147 3.800462 4.218143 3.952179 31 32 33 34 35 31 C 0.000000 32 H 5.768644 0.000000 33 H 2.905394 4.150590 0.000000 34 H 4.417823 5.336782 5.211511 0.000000 35 H 2.797363 7.016396 4.407948 3.506207 0.000000 36 H 7.757802 9.316089 8.043876 5.277810 5.198227 37 H 9.068219 9.296049 9.013769 5.694760 6.816031 38 H 10.968232 10.240682 10.809120 7.059295 8.930720 39 H 9.414354 8.383310 9.796006 4.997620 8.046871 40 H 7.103607 7.215637 7.772186 2.747318 5.592655 41 H 3.357701 5.076852 4.939093 3.149989 4.414295 42 H 3.376621 7.015919 5.162350 6.903014 5.942055 43 H 2.128692 7.004901 3.761536 6.533428 4.522607 44 H 2.962973 5.150182 2.557036 3.528467 2.455616 45 H 4.132033 4.667045 3.717263 2.380921 3.252544 46 H 4.351104 7.432239 6.367465 2.573658 3.053595 47 H 4.502378 8.585340 6.690642 3.863955 2.513603 48 H 3.200667 7.615011 5.755955 3.670943 2.478164 36 37 38 39 40 36 H 0.000000 37 H 2.282746 0.000000 38 H 4.694521 2.453044 0.000000 39 H 6.291996 4.942108 4.287838 0.000000 40 H 4.754073 4.283215 4.941728 2.469231 0.000000 41 H 8.186450 8.837489 10.142243 7.399814 5.474828 42 H 10.991385 12.192020 13.893668 11.613672 9.507864 43 H 9.599287 11.064366 13.043283 11.523327 9.216733 44 H 5.528818 6.676499 8.659982 8.022356 5.821922 45 H 4.822825 5.445948 7.171242 6.360310 4.323404 46 H 5.806003 6.819690 8.373676 6.276032 3.951177 47 H 5.429596 6.957294 8.831826 7.471225 5.095713 48 H 6.718609 8.079841 9.865401 7.987096 5.616532 41 42 43 44 45 41 H 0.000000 42 H 4.276108 0.000000 43 H 4.940827 2.519502 0.000000 44 H 4.643945 6.233763 4.705510 0.000000 45 H 4.474366 7.182070 6.118934 1.768652 0.000000 46 H 3.378415 6.438972 6.187095 4.648187 4.321467 47 H 4.729050 6.820916 6.076649 4.773208 4.900914 48 H 3.323418 5.108031 4.707620 4.427696 4.772496 46 47 48 46 H 0.000000 47 H 1.770332 0.000000 48 H 1.767768 1.767786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392402 0.0703407 0.0656711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8358511351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7960238812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.002891 0.000292 0.000017 Rot= 1.000000 0.000003 -0.000033 0.000072 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2260 1329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3334 2866. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026258 A.U. after 8 cycles NFock= 8 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 -0.000047134 -0.000021492 0.000004012 2 9 0.000042189 -0.000027259 -0.000012678 3 9 0.000051456 -0.000021016 -0.000026805 4 8 0.000012576 -0.000039229 0.000003470 5 7 0.000056487 0.000114029 -0.000041932 6 7 -0.000001671 -0.000027118 0.000037833 7 7 0.000023273 0.000089051 -0.000034534 8 7 0.000003095 -0.000019029 -0.000028071 9 7 0.000040280 -0.000029050 0.000041662 10 6 -0.000044511 -0.000072325 0.000020431 11 6 0.000013294 -0.000035232 -0.000006114 12 6 -0.000045609 -0.000047465 0.000008903 13 6 0.000003236 0.000052956 -0.000024526 14 6 -0.000104077 -0.000032270 -0.000027852 15 6 0.000038405 0.000011154 -0.000000167 16 6 0.000090118 0.000037194 0.000006288 17 6 0.000012793 0.000041605 -0.000016601 18 6 -0.000011447 -0.000018140 0.000004621 19 6 -0.000062469 0.000035918 -0.000063308 20 6 -0.000011726 0.000000534 -0.000003540 21 6 -0.000030916 0.000012715 0.000000817 22 6 0.000019187 -0.000019136 0.000058735 23 6 -0.000013026 0.000002764 -0.000003038 24 6 0.000056620 -0.000031934 -0.000001628 25 6 0.000007362 0.000009909 -0.000008751 26 6 -0.000021137 0.000010725 0.000034563 27 6 0.000006710 0.000026283 -0.000032111 28 6 -0.000025605 0.000000411 0.000064881 29 6 -0.000034061 0.000017225 0.000001762 30 6 0.000006352 0.000015261 -0.000033227 31 6 -0.000010322 -0.000011859 0.000047721 32 1 -0.000005107 -0.000001050 -0.000003504 33 1 -0.000002621 -0.000014744 0.000016674 34 1 0.000004430 0.000000479 0.000021338 35 1 0.000009100 -0.000014156 0.000010936 36 1 0.000000147 0.000013609 -0.000004183 37 1 0.000008514 -0.000017673 -0.000000198 38 1 -0.000010291 0.000003624 -0.000011969 39 1 -0.000013337 0.000002971 -0.000006753 40 1 -0.000001092 -0.000003169 0.000009167 41 1 0.000004928 -0.000017075 -0.000017809 42 1 -0.000005565 0.000004449 -0.000003762 43 1 0.000007802 -0.000001831 -0.000002091 44 1 0.000016080 -0.000006903 0.000028334 45 1 -0.000005974 0.000018012 -0.000005855 46 1 -0.000013782 -0.000012865 -0.000002662 47 1 -0.000005266 0.000012537 -0.000004673 48 1 -0.000007689 0.000008606 0.000006193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114029 RMS 0.000029821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065544 RMS 0.000017651 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= -7.83D-07 DEPred=-9.63D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.11D-02 DXMaxT set to 1.26D-01 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00387 0.00517 0.00785 0.01067 Eigenvalues --- 0.01103 0.01270 0.01391 0.01687 0.01761 Eigenvalues --- 0.01804 0.01832 0.01850 0.01938 0.02114 Eigenvalues --- 0.02125 0.02171 0.02185 0.02192 0.02225 Eigenvalues --- 0.02227 0.02229 0.02255 0.02257 0.02262 Eigenvalues --- 0.02272 0.02281 0.02299 0.02307 0.02319 Eigenvalues --- 0.02322 0.02358 0.02396 0.02514 0.02559 Eigenvalues --- 0.02618 0.03564 0.04590 0.04966 0.05338 Eigenvalues --- 0.05505 0.05601 0.05655 0.05713 0.05954 Eigenvalues --- 0.07102 0.08110 0.08193 0.09699 0.12792 Eigenvalues --- 0.15811 0.15864 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16064 0.16119 0.16250 0.17455 Eigenvalues --- 0.19045 0.19680 0.21510 0.22050 0.22399 Eigenvalues --- 0.22760 0.23017 0.23442 0.23531 0.23861 Eigenvalues --- 0.24368 0.24637 0.24871 0.24952 0.25000 Eigenvalues --- 0.25019 0.25185 0.25771 0.26137 0.26672 Eigenvalues --- 0.28136 0.29498 0.29874 0.30658 0.31168 Eigenvalues --- 0.31702 0.33582 0.34837 0.34975 0.35014 Eigenvalues --- 0.35075 0.35143 0.35427 0.35725 0.35864 Eigenvalues --- 0.35950 0.35972 0.35997 0.36017 0.36041 Eigenvalues --- 0.36232 0.36294 0.36458 0.36489 0.38232 Eigenvalues --- 0.38570 0.40269 0.41420 0.42207 0.42914 Eigenvalues --- 0.43564 0.44350 0.45191 0.46105 0.46924 Eigenvalues --- 0.47314 0.47466 0.47536 0.47970 0.48274 Eigenvalues --- 0.48609 0.48990 0.49318 0.50090 0.53034 Eigenvalues --- 0.53376 0.53598 0.54488 0.56778 0.60293 Eigenvalues --- 0.64402 0.68017 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.44665477D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97255 0.15959 0.18560 -0.17256 -0.11419 RFO-DIIS coefs: -0.10170 0.04375 0.01317 0.04127 -0.02747 Iteration 1 RMS(Cart)= 0.00119613 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27458 0.00002 0.00001 0.00000 0.00001 3.27459 R2 3.23710 -0.00002 -0.00003 -0.00002 -0.00005 3.23705 R3 2.56495 -0.00005 0.00002 -0.00007 -0.00005 2.56490 R4 2.53562 0.00006 -0.00007 0.00011 0.00004 2.53566 R5 2.65089 0.00004 -0.00007 0.00008 0.00001 2.65090 R6 1.83466 0.00002 -0.00003 0.00005 0.00002 1.83468 R7 2.54791 -0.00003 0.00019 -0.00024 -0.00004 2.54787 R8 2.54025 -0.00002 -0.00006 0.00005 -0.00001 2.54024 R9 2.72173 0.00006 -0.00004 0.00010 0.00006 2.72179 R10 2.49186 -0.00002 0.00003 -0.00005 -0.00002 2.49184 R11 2.56279 0.00005 -0.00003 0.00009 0.00006 2.56285 R12 2.48781 0.00002 0.00017 -0.00015 0.00002 2.48783 R13 2.45814 0.00001 -0.00001 0.00003 0.00002 2.45816 R14 2.60045 0.00002 0.00002 0.00001 0.00004 2.60048 R15 2.19005 0.00007 -0.00000 0.00004 0.00004 2.19009 R16 2.03557 -0.00001 0.00007 -0.00008 -0.00001 2.03556 R17 2.03590 -0.00001 0.00000 -0.00002 -0.00001 2.03589 R18 2.92448 0.00002 -0.00004 0.00011 0.00007 2.92455 R19 2.05379 -0.00002 -0.00000 -0.00005 -0.00005 2.05374 R20 2.05522 -0.00001 0.00001 -0.00002 -0.00001 2.05521 R21 2.94961 0.00002 0.00011 0.00001 0.00012 2.94973 R22 2.86664 -0.00002 0.00018 -0.00018 0.00000 2.86664 R23 2.88951 -0.00001 -0.00002 -0.00002 -0.00004 2.88948 R24 2.83328 -0.00002 0.00007 -0.00010 -0.00004 2.83324 R25 2.05989 -0.00002 -0.00001 -0.00003 -0.00005 2.05985 R26 2.05632 -0.00000 0.00000 -0.00001 -0.00000 2.05632 R27 2.05709 -0.00000 -0.00005 0.00003 -0.00002 2.05707 R28 2.05701 -0.00000 0.00003 -0.00003 -0.00000 2.05701 R29 2.58355 0.00001 0.00001 0.00001 0.00002 2.58357 R30 2.03351 -0.00001 0.00003 -0.00003 -0.00001 2.03350 R31 2.77054 0.00002 -0.00005 0.00009 0.00005 2.77059 R32 2.69802 -0.00003 -0.00006 -0.00001 -0.00007 2.69794 R33 2.64228 0.00002 0.00006 -0.00000 0.00006 2.64234 R34 2.64119 0.00002 0.00010 -0.00003 0.00007 2.64126 R35 2.61003 0.00002 -0.00009 0.00009 0.00000 2.61003 R36 2.04270 -0.00001 -0.00001 -0.00003 -0.00004 2.04267 R37 2.64234 0.00001 0.00011 -0.00006 0.00005 2.64238 R38 2.04138 -0.00001 0.00002 -0.00003 -0.00001 2.04136 R39 2.64009 0.00001 0.00005 -0.00002 0.00002 2.64011 R40 2.61240 0.00002 -0.00008 0.00008 0.00000 2.61241 R41 2.04150 -0.00001 0.00004 -0.00004 -0.00001 2.04150 R42 2.04052 -0.00001 -0.00000 -0.00002 -0.00003 2.04049 R43 2.62833 0.00003 0.00004 -0.00000 0.00004 2.62837 R44 2.62625 -0.00004 0.00000 -0.00005 -0.00005 2.62621 R45 2.61276 -0.00002 0.00007 -0.00008 -0.00000 2.61276 R46 2.03731 0.00001 -0.00003 0.00004 0.00001 2.03732 R47 2.61220 0.00003 0.00001 0.00004 0.00005 2.61225 R48 2.62260 -0.00002 -0.00001 -0.00003 -0.00003 2.62257 R49 2.04017 0.00000 0.00001 -0.00000 0.00001 2.04019 R50 2.60805 0.00002 -0.00000 0.00003 0.00003 2.60807 R51 2.04073 -0.00001 0.00000 -0.00001 -0.00001 2.04072 A1 1.56152 -0.00002 0.00010 -0.00013 -0.00003 1.56149 A2 1.85979 0.00000 -0.00009 0.00013 0.00005 1.85983 A3 1.91574 0.00003 -0.00041 0.00045 0.00005 1.91578 A4 2.12463 -0.00006 0.00042 -0.00046 -0.00004 2.12459 A5 2.24024 0.00003 -0.00000 -0.00000 -0.00001 2.24024 A6 1.78323 -0.00003 0.00076 -0.00081 -0.00005 1.78318 A7 1.78477 -0.00006 0.00060 -0.00067 -0.00007 1.78470 A8 1.95898 -0.00002 -0.00004 -0.00000 -0.00004 1.95893 A9 2.01330 0.00004 -0.00085 0.00091 0.00006 2.01336 A10 2.12051 -0.00002 0.00043 -0.00047 -0.00003 2.12048 A11 2.14935 -0.00003 0.00042 -0.00045 -0.00003 2.14932 A12 1.92771 0.00001 -0.00010 0.00012 0.00001 1.92772 A13 2.13817 -0.00003 -0.00006 -0.00005 -0.00010 2.13807 A14 2.21725 0.00002 0.00016 -0.00007 0.00009 2.21734 A15 1.97316 -0.00002 -0.00008 0.00004 -0.00004 1.97312 A16 1.88131 0.00001 0.00012 -0.00015 -0.00003 1.88127 A17 1.88290 -0.00001 0.00018 -0.00007 0.00011 1.88301 A18 1.92916 0.00001 -0.00019 0.00017 -0.00002 1.92914 A19 1.89573 0.00002 0.00005 0.00008 0.00013 1.89586 A20 1.89995 -0.00001 -0.00005 -0.00009 -0.00015 1.89980 A21 1.91670 0.00000 0.00002 0.00008 0.00010 1.91681 A22 1.92804 -0.00002 -0.00002 -0.00005 -0.00007 1.92797 A23 1.86513 0.00002 0.00030 -0.00014 0.00016 1.86529 A24 1.90159 0.00001 -0.00014 0.00010 -0.00004 1.90155 A25 1.93891 -0.00002 -0.00025 0.00010 -0.00015 1.93876 A26 1.91348 -0.00001 0.00010 -0.00009 0.00000 1.91348 A27 1.94028 0.00001 -0.00011 0.00009 -0.00003 1.94026 A28 1.91809 -0.00004 -0.00005 -0.00021 -0.00026 1.91783 A29 1.87927 0.00001 0.00009 -0.00001 0.00009 1.87936 A30 1.91618 0.00003 0.00010 0.00009 0.00018 1.91636 A31 1.91281 -0.00001 -0.00005 0.00005 -0.00000 1.91281 A32 1.89636 0.00000 0.00003 -0.00001 0.00002 1.89639 A33 1.91615 0.00003 -0.00008 0.00021 0.00013 1.91628 A34 1.92865 -0.00001 -0.00005 -0.00005 -0.00009 1.92855 A35 1.92806 -0.00001 0.00009 -0.00014 -0.00005 1.92801 A36 1.89961 -0.00001 0.00001 -0.00002 -0.00001 1.89960 A37 1.89562 0.00000 -0.00001 0.00007 0.00006 1.89567 A38 1.89513 0.00000 0.00003 -0.00007 -0.00004 1.89509 A39 1.98530 0.00002 -0.00005 0.00009 0.00004 1.98534 A40 2.14758 -0.00005 0.00019 -0.00021 -0.00002 2.14756 A41 2.15028 0.00003 -0.00014 0.00012 -0.00002 2.15026 A42 1.92900 0.00003 -0.00013 0.00018 0.00005 1.92905 A43 2.10823 -0.00002 -0.00001 -0.00012 -0.00013 2.10810 A44 2.24572 -0.00001 0.00014 -0.00006 0.00008 2.24580 A45 1.98992 -0.00001 0.00012 -0.00014 -0.00002 1.98990 A46 2.08527 0.00002 -0.00014 0.00013 -0.00001 2.08525 A47 2.20795 -0.00001 0.00002 0.00001 0.00003 2.20798 A48 2.11596 0.00000 0.00001 0.00003 0.00004 2.11600 A49 2.09151 0.00000 -0.00006 0.00005 -0.00001 2.09150 A50 2.07571 -0.00001 0.00005 -0.00008 -0.00003 2.07568 A51 2.10830 0.00000 -0.00003 0.00005 0.00002 2.10831 A52 2.09681 0.00001 0.00013 -0.00003 0.00010 2.09690 A53 2.07795 -0.00001 -0.00009 -0.00002 -0.00011 2.07784 A54 2.09083 -0.00001 -0.00001 -0.00002 -0.00004 2.09079 A55 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-1.09613 D62 1.00076 -0.00001 0.00002 0.00052 0.00054 1.00130 D63 2.29763 0.00000 -0.00137 0.00034 -0.00103 2.29659 D64 -0.85151 -0.00001 -0.00118 0.00012 -0.00106 -0.85257 D65 -1.84621 0.00000 -0.00149 0.00037 -0.00112 -1.84733 D66 1.28783 -0.00000 -0.00130 0.00015 -0.00115 1.28668 D67 0.24548 0.00001 -0.00147 0.00047 -0.00100 0.24448 D68 -2.90366 -0.00000 -0.00128 0.00025 -0.00103 -2.90469 D69 -0.01069 0.00002 0.00033 0.00032 0.00064 -0.01005 D70 -3.14143 0.00001 0.00027 0.00005 0.00032 -3.14112 D71 3.10790 0.00001 0.00005 0.00032 0.00037 3.10827 D72 -0.02284 0.00000 -0.00000 0.00005 0.00004 -0.02279 D73 2.90864 0.00001 0.00183 0.00067 0.00250 2.91114 D74 -0.23276 0.00001 0.00181 0.00072 0.00253 -0.23024 D75 -0.24434 0.00002 0.00189 0.00095 0.00284 -0.24150 D76 2.89744 0.00002 0.00187 0.00100 0.00287 2.90031 D77 3.13335 0.00000 0.00010 0.00008 0.00018 3.13353 D78 -0.02563 0.00001 0.00026 0.00015 0.00041 -0.02522 D79 -0.00842 0.00000 0.00012 0.00003 0.00015 -0.00827 D80 3.11577 0.00001 0.00028 0.00010 0.00039 3.11616 D81 -3.13647 -0.00000 -0.00012 -0.00004 -0.00016 -3.13663 D82 -0.00214 -0.00000 -0.00011 -0.00003 -0.00014 -0.00228 D83 0.00530 -0.00000 -0.00014 0.00001 -0.00014 0.00517 D84 3.13964 -0.00000 -0.00013 0.00002 -0.00011 3.13953 D85 0.00561 -0.00000 -0.00002 -0.00003 -0.00005 0.00556 D86 3.13851 0.00000 0.00006 -0.00002 0.00004 3.13855 D87 -3.11877 -0.00000 -0.00018 -0.00010 -0.00029 -3.11906 D88 0.01413 -0.00000 -0.00011 -0.00009 -0.00020 0.01393 D89 3.13954 -0.00000 0.00002 -0.00008 -0.00005 3.13949 D90 0.00041 -0.00000 -0.00006 -0.00001 -0.00006 0.00034 D91 0.00658 -0.00000 -0.00005 -0.00009 -0.00014 0.00644 D92 -3.13255 -0.00000 -0.00014 -0.00002 -0.00015 -3.13271 D93 3.14057 0.00000 -0.00005 0.00011 0.00007 3.14064 D94 0.00153 0.00000 -0.00002 0.00007 0.00005 0.00158 D95 -0.00348 0.00000 0.00004 0.00004 0.00008 -0.00340 D96 3.14067 0.00000 0.00006 0.00000 0.00006 3.14073 D97 0.00058 -0.00000 0.00007 -0.00004 0.00002 0.00060 D98 -3.13370 -0.00000 0.00005 -0.00005 -0.00000 -3.13370 D99 3.13960 -0.00000 0.00004 -0.00000 0.00004 3.13964 D100 0.00533 -0.00000 0.00002 -0.00001 0.00001 0.00534 D101 3.13399 -0.00000 0.00002 -0.00001 0.00001 3.13400 D102 -0.01348 0.00000 0.00003 0.00015 0.00018 -0.01330 D103 -0.00317 0.00000 0.00004 0.00001 0.00005 -0.00312 D104 3.13254 0.00001 0.00006 0.00016 0.00022 3.13276 D105 0.03007 -0.00000 -0.00003 -0.00004 -0.00007 0.03000 D106 -3.13442 0.00000 -0.00015 0.00015 -0.00000 -3.13442 D107 -3.11604 -0.00000 -0.00006 -0.00005 -0.00011 -3.11616 D108 0.00265 0.00000 -0.00018 0.00013 -0.00004 0.00261 D109 -3.14044 -0.00000 -0.00002 -0.00000 -0.00002 -3.14047 D110 -0.00058 -0.00000 0.00016 -0.00020 -0.00005 -0.00063 D111 0.00708 -0.00001 -0.00003 -0.00016 -0.00019 0.00689 D112 -3.13624 -0.00001 0.00014 -0.00036 -0.00022 -3.13646 D113 -3.13839 0.00000 -0.00004 0.00005 0.00001 -3.13838 D114 -0.00327 0.00000 0.00009 -0.00005 0.00004 -0.00323 D115 0.00494 0.00000 -0.00022 0.00025 0.00003 0.00497 D116 3.14006 0.00000 -0.00009 0.00015 0.00006 3.14012 D117 -0.00537 -0.00000 0.00008 -0.00010 -0.00002 -0.00539 D118 3.13203 -0.00000 0.00013 -0.00010 0.00004 3.13207 D119 -3.14039 -0.00000 -0.00005 -0.00000 -0.00005 -3.14045 D120 -0.00299 -0.00000 -0.00000 0.00001 0.00000 -0.00298 D121 3.12060 0.00000 -0.00000 0.00010 0.00010 3.12070 D122 0.00168 -0.00000 0.00012 -0.00009 0.00003 0.00171 D123 -0.01690 0.00000 -0.00005 0.00009 0.00004 -0.01686 D124 -3.13582 -0.00000 0.00007 -0.00010 -0.00003 -3.13585 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.007495 0.000006 NO RMS Displacement 0.001196 0.000004 NO Predicted change in Energy=-2.464405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900429 8.091361 6.694537 2 9 0 -1.721474 11.017116 3.033764 3 9 0 2.313803 9.209743 -0.084522 4 8 0 1.183169 8.320832 4.472334 5 7 0 1.079528 11.280471 4.988716 6 7 0 2.354966 11.070484 5.372137 7 7 0 2.176004 13.009927 4.224827 8 7 0 -0.474483 7.322560 6.509316 9 7 0 3.563381 4.008221 12.040734 10 6 0 2.968347 12.134344 4.891780 11 6 0 0.994825 12.433919 4.303618 12 6 0 0.044614 10.309772 5.236067 13 6 0 0.064993 9.132879 4.231286 14 6 0 -1.251647 8.309310 4.388438 15 6 0 -1.245068 7.079026 3.480508 16 6 0 -1.420672 7.885597 5.816640 17 6 0 -2.169074 7.369451 8.065026 18 6 0 -0.873933 7.026683 7.792512 19 6 0 2.812832 4.521697 11.322286 20 6 0 0.071464 6.387805 8.713166 21 6 0 -0.188164 6.316830 10.085285 22 6 0 0.704419 5.704454 10.943143 23 6 0 1.886312 5.153308 10.438584 24 6 0 2.159494 5.224547 9.070319 25 6 0 1.257454 5.836561 8.220103 26 6 0 0.184864 9.635161 2.804923 27 6 0 1.218448 9.192254 1.986348 28 6 0 1.308443 9.652812 0.685809 29 6 0 0.402537 10.548940 0.149932 30 6 0 -0.630061 11.001982 0.958935 31 6 0 -0.716761 10.539280 2.256300 32 1 0 4.025047 12.287028 5.034514 33 1 0 0.065247 12.801825 3.902109 34 1 0 1.026849 7.880100 5.323165 35 1 0 -2.083253 8.959590 4.116926 36 1 0 -2.727032 7.221335 8.973154 37 1 0 -1.088014 6.757409 10.490966 38 1 0 0.498812 5.655678 12.002517 39 1 0 3.073479 4.798913 8.682317 40 1 0 1.461632 5.887128 7.161008 41 1 0 1.945640 8.496718 2.373292 42 1 0 0.510020 10.884517 -0.870564 43 1 0 -1.362905 11.708888 0.599200 44 1 0 -0.910859 10.826293 5.198771 45 1 0 0.190941 9.913452 6.238229 46 1 0 -0.386795 6.452559 3.715014 47 1 0 -2.154054 6.496805 3.620905 48 1 0 -1.182247 7.377454 2.435581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832311 0.000000 3 F 8.625232 5.410524 0.000000 4 O 4.654741 4.216205 4.778435 0.000000 5 N 5.377761 3.425902 5.616858 3.006137 0.000000 6 N 6.184101 4.699809 5.765342 3.121432 1.348276 7 N 7.487451 4.536547 5.747249 4.799437 2.185589 8 N 2.551583 5.223427 7.403695 2.809564 4.515777 9 N 9.329239 12.576955 13.252891 9.030210 10.430058 10 C 7.351066 5.166705 5.809070 4.231509 2.075122 11 C 6.304547 3.316345 5.602748 4.120853 1.344238 12 C 3.965068 2.910247 5.887950 2.415674 1.440308 13 C 3.993256 2.859349 4.867161 1.402798 2.493017 14 C 2.843250 3.063999 5.790560 2.436288 3.823939 15 C 3.754334 3.991878 5.469457 2.902092 5.032950 16 C 1.732837 4.200154 7.107980 2.962529 4.296700 17 C 1.712973 6.230522 9.481456 5.005007 5.942490 18 C 2.538853 6.267980 8.773545 4.114617 5.456373 19 C 8.173122 11.465164 12.342693 8.000691 9.423348 20 C 3.976068 7.543258 9.507404 4.791360 6.231043 21 C 4.690684 8.612065 10.865254 6.115700 7.226326 22 C 6.061593 9.831969 11.682747 6.996142 8.166265 23 C 6.750032 10.110970 11.285973 6.791447 8.239787 24 C 6.282180 9.222568 9.985826 5.628646 7.382414 25 C 4.969856 7.912666 9.025577 4.496987 6.333221 26 C 5.199178 2.365649 3.614174 2.346132 2.876877 27 C 6.351705 3.615293 2.342779 2.634530 3.659803 28 C 7.500503 4.068736 1.341816 4.015923 4.606157 29 C 7.731826 3.612077 2.345497 4.925141 4.940372 30 C 6.820807 2.344424 3.601009 4.777065 4.386272 31 C 5.518936 1.357286 4.053571 3.666341 3.352926 32 H 8.265683 6.215962 6.213097 4.911520 3.113090 33 H 6.227468 2.670502 5.818271 4.653408 2.126969 34 H 4.165189 4.757678 5.715530 0.970872 3.417186 35 H 2.840013 2.353197 6.086776 3.347214 4.018668 36 H 2.445222 7.120074 10.554870 6.062668 6.844139 37 H 4.413293 8.611401 11.376610 6.620158 7.445206 38 H 6.757370 10.682379 12.728790 8.017172 9.009381 39 H 7.104862 9.672836 9.843271 5.805267 7.721989 40 H 4.909564 7.313213 8.016462 3.637227 5.826920 41 H 6.505525 4.498484 2.585497 2.240151 3.916615 42 H 8.755777 4.498993 2.583866 5.964242 5.900193 43 H 7.252835 2.556213 4.497931 5.741306 5.041515 44 H 3.698048 2.319648 6.397255 3.345146 2.052327 45 H 3.617292 3.891529 6.706633 2.576691 2.054170 46 H 4.228662 4.804233 5.415881 2.555145 5.203956 47 H 3.542159 4.578763 6.407182 3.897315 5.933837 48 H 4.647636 3.727697 4.683008 3.260908 5.183403 6 7 8 9 10 6 N 0.000000 7 N 2.260484 0.000000 8 N 4.831759 6.677583 0.000000 9 N 9.788055 12.001830 7.608270 0.000000 10 C 1.318626 1.356201 6.133740 10.839533 0.000000 11 C 2.202424 1.316501 5.757601 11.724028 2.080977 12 C 2.436171 3.585563 3.288474 9.919414 3.463497 13 C 3.209335 4.414511 2.959343 9.974383 4.227825 14 C 4.647516 5.819910 2.464910 10.012067 5.717743 15 C 5.698267 6.887186 3.134771 10.287298 6.730586 16 C 4.959489 6.459776 1.300801 8.866463 6.178244 17 C 6.435545 8.089611 2.300885 7.743717 7.691995 18 C 5.712822 7.604584 1.376117 6.844579 7.018943 19 C 8.860053 11.082848 6.466526 1.158943 9.966343 20 C 6.189050 8.272047 2.455357 5.378533 7.484492 21 C 7.160901 9.204988 3.725725 4.819497 8.413056 22 C 7.909153 10.033507 4.864864 3.500797 9.115253 23 C 7.803941 10.021036 5.071307 2.586633 8.981798 24 C 6.920241 9.170126 4.230630 3.503386 8.115400 25 C 6.058828 8.262151 2.852121 4.822587 7.325774 26 C 3.655145 4.167710 4.416491 11.330359 4.283534 27 C 4.035218 4.527950 5.178707 11.552644 4.489941 28 C 5.006663 4.954546 6.520900 12.879459 5.157855 29 C 5.599590 5.080001 7.184738 13.934242 5.619787 30 C 5.328361 4.750988 6.661012 13.758776 5.449592 31 C 4.407508 4.283373 5.337989 12.518366 4.803124 32 H 2.093594 2.144093 6.860521 10.855362 1.077172 33 H 3.225110 2.145401 6.091895 12.482052 3.138944 34 H 3.456132 5.370478 1.992938 8.157891 4.696179 35 H 5.072397 5.878617 3.315348 10.917292 6.016487 36 H 7.321883 8.949534 3.339868 7.700873 8.557605 37 H 7.527226 9.434632 4.068089 5.620969 8.758788 38 H 8.759417 10.834686 5.822462 3.479534 9.931480 39 H 7.127843 9.385916 4.866083 3.484848 8.257588 40 H 5.555653 7.737295 2.496740 5.635545 6.815224 41 H 3.973020 4.883678 4.933796 10.780683 4.541039 42 H 6.512275 5.766791 8.253449 14.943496 6.388275 43 H 6.083671 5.230846 7.413409 14.645042 6.112855 44 H 3.279528 3.904555 3.766178 10.645064 4.105299 45 H 2.602277 4.193139 2.688680 8.939472 3.802534 46 H 5.620369 7.058819 2.927920 9.533955 6.702569 47 H 6.657073 7.844417 3.441765 10.477387 7.722432 48 H 5.896923 6.797352 4.135125 11.230836 6.774093 11 12 13 14 15 11 C 0.000000 12 C 2.506863 0.000000 13 C 3.430261 1.547604 0.000000 14 C 4.697471 2.529944 1.560931 0.000000 15 C 5.862552 3.896535 2.549165 1.529046 0.000000 16 C 5.367597 2.891497 2.505247 1.499287 2.477682 17 C 7.057428 4.642081 4.774757 3.904140 4.685717 18 C 6.700959 4.261199 4.242638 3.657256 4.328264 19 C 10.731734 8.843467 8.893587 8.885057 9.192387 20 C 7.540040 5.241447 5.255732 4.913865 5.439831 21 C 8.499760 6.285912 6.501040 6.128216 6.732092 22 C 9.457977 7.363085 7.563861 7.319537 7.834595 23 C 9.562419 7.552957 7.595047 7.510752 7.869483 24 C 8.720834 6.710717 6.563401 6.562900 6.802656 25 C 7.676781 5.512266 5.310211 5.204972 5.501828 26 C 3.276458 2.526902 1.516960 2.515744 3.005819 27 C 3.991008 3.631447 2.524625 3.556824 3.573116 28 C 4.573998 4.767988 3.793007 4.697714 4.577678 29 C 4.599680 5.104319 4.333199 5.071213 5.084057 30 C 3.984671 4.384996 3.832092 4.404355 4.703843 31 C 3.272720 3.084052 2.547484 3.131275 3.708254 32 H 3.120581 4.449046 5.125998 6.639514 7.570491 33 H 1.077348 2.826693 3.683683 4.706742 5.886009 34 H 4.666667 2.622152 1.920109 2.499895 3.032937 35 H 4.645469 2.757405 2.158256 1.090023 2.155017 36 H 7.926400 5.584468 5.825351 4.937618 5.690838 37 H 8.651258 6.443298 6.793811 6.298890 7.019589 38 H 10.269549 8.225068 8.524738 8.251065 8.814289 39 H 9.043623 7.170790 6.902602 7.033277 7.134955 40 H 7.158426 5.027238 4.590072 4.573400 4.721539 41 H 4.486844 3.885428 2.719132 3.783991 3.662840 42 H 5.422901 6.151250 5.412501 6.114922 6.041020 43 H 4.450537 5.043726 4.676192 5.091938 5.454488 44 H 2.649037 1.086790 2.180818 2.666079 4.135956 45 H 3.277454 1.087571 2.157076 2.841840 4.207269 46 H 6.167010 4.168670 2.766725 2.156153 1.088158 47 H 6.755062 4.688455 3.499375 2.165322 1.088554 48 H 5.813523 4.236319 2.803869 2.164908 1.088521 16 17 18 19 20 16 C 0.000000 17 C 2.425233 0.000000 18 C 2.222775 1.367166 0.000000 19 C 7.716898 6.598396 5.685639 0.000000 20 C 3.586044 2.530558 1.466132 4.219593 0.000000 21 C 4.711840 3.018851 2.496192 3.709265 1.398268 22 C 5.962754 4.394625 3.763769 2.447053 2.416692 23 C 6.305863 5.195307 4.257955 1.427691 2.791903 24 C 5.521341 4.934342 3.752621 2.447898 2.416733 25 C 4.140960 3.756980 2.478313 3.711011 1.397696 26 C 3.835252 6.192185 5.727239 10.276147 6.742812 27 C 4.831505 7.193625 6.540589 10.560109 7.377708 28 C 6.074252 8.471110 7.884450 11.904880 8.753790 29 C 6.521431 8.909043 8.511445 12.921249 9.526469 30 C 5.825308 8.127753 7.909504 12.698293 9.050461 31 C 4.495947 6.774830 6.558406 11.439468 7.716680 32 H 7.045578 8.469575 7.699207 10.065084 7.997757 33 H 5.481121 7.199498 7.026348 11.452894 8.017852 34 H 2.496779 4.241755 3.230939 7.103384 3.825155 35 H 2.116956 4.257159 4.325334 9.776694 5.690545 36 H 3.480144 1.076081 2.205851 6.595192 2.931543 37 H 4.820041 2.725522 2.720292 4.572319 2.154430 38 H 6.849966 5.055539 4.635540 2.665204 3.396832 39 H 6.159311 5.871377 4.619174 2.667251 3.396708 40 H 3.756179 4.024495 2.674369 4.583272 2.142998 41 H 4.854088 7.113188 6.283228 9.830428 6.939312 42 H 7.578905 9.968852 9.583690 13.944677 10.595312 43 H 6.468583 8.672900 8.596853 13.567501 9.808556 44 H 3.047846 4.663505 4.600641 9.545221 5.745964 45 H 2.624353 3.921582 3.447200 7.860850 4.309266 46 H 2.745785 4.789553 4.146434 8.475638 5.019534 47 H 2.699600 4.529012 4.395655 9.374555 5.558411 48 H 3.427334 5.715291 5.377250 10.153302 6.477598 21 22 23 24 25 21 C 0.000000 22 C 1.381169 0.000000 23 C 2.404590 1.398289 0.000000 24 C 2.781139 2.419716 1.397087 0.000000 25 C 2.408189 2.781770 2.404985 1.382427 0.000000 26 C 8.009628 9.052680 9.014140 7.912513 6.701044 27 C 8.708581 9.625650 9.391454 8.173794 7.079682 28 C 10.085571 11.007601 10.756212 9.520180 8.445825 29 C 10.815309 11.834423 11.711993 10.536098 9.384299 30 C 10.268212 11.381083 11.419407 10.341901 9.108724 31 C 8.910752 10.042735 10.135801 9.107694 7.847295 32 H 8.882831 9.448214 9.201528 8.345456 7.708182 33 H 8.963874 10.017853 10.224558 9.408050 8.281385 34 H 5.157311 6.035027 5.860169 4.730329 3.552673 35 H 6.796826 8.060041 8.379056 7.515820 6.144078 36 H 2.915616 4.237527 5.263759 5.279653 4.284952 37 H 1.080933 2.127438 3.379718 3.861892 3.392049 38 H 2.141224 1.080244 2.150213 3.397282 3.861983 39 H 3.861438 3.397615 2.149288 1.080314 2.142031 40 H 3.384947 3.861514 3.385462 2.138105 1.079782 41 H 8.293363 9.098336 8.731028 7.456743 6.460282 42 H 11.890410 12.900951 12.752952 11.557560 10.425006 43 H 10.974521 12.137719 12.261587 11.234493 9.971393 44 H 6.688465 7.863852 8.213560 7.469639 6.223139 45 H 5.280080 6.333683 6.570863 5.820804 4.656857 46 H 6.374812 7.348215 7.215363 6.055650 4.835167 47 H 6.759091 7.900244 8.038053 7.065512 5.764281 48 H 7.786597 8.873390 8.854995 7.734468 6.464302 26 27 28 29 30 26 C 0.000000 27 C 1.390873 0.000000 28 C 2.398621 1.382612 0.000000 29 C 2.816265 2.424610 1.382344 0.000000 30 C 2.437206 2.783466 2.377532 1.387802 0.000000 31 C 1.389729 2.373266 2.711775 2.385311 1.380133 32 H 5.172086 5.171648 5.764570 6.324766 6.319155 33 H 3.353489 4.246059 4.669732 4.389542 3.519255 34 H 3.182879 3.590655 4.972612 5.854469 5.615870 35 H 2.705938 3.936334 4.874086 4.943908 4.031877 36 H 7.235521 8.262372 9.532955 9.935613 9.105947 37 H 8.305235 9.142032 10.500832 11.114604 10.444411 38 H 10.026495 10.646543 12.029151 12.823301 12.321446 39 H 8.141078 8.220619 9.519444 10.630067 10.575674 40 H 5.886710 6.144924 7.492132 8.485832 8.306781 41 H 2.140722 1.078102 2.142469 3.396485 3.861475 42 H 3.895616 3.395228 2.139363 1.079619 2.158855 43 H 3.400169 3.862773 3.372098 2.159655 1.079901 44 H 2.889622 4.186131 5.164222 5.224243 4.252755 45 H 3.444571 4.433326 5.669754 6.125028 5.452511 46 H 3.359169 3.615386 4.721391 5.487549 5.324697 47 H 3.998205 4.616383 5.528477 5.916385 5.450253 48 H 2.665079 3.042802 3.800328 4.218300 3.952543 31 32 33 34 35 31 C 0.000000 32 H 5.766961 0.000000 33 H 2.905053 4.150586 0.000000 34 H 4.417813 5.337933 5.212241 0.000000 35 H 2.797257 7.016062 4.407377 3.506143 0.000000 36 H 7.756679 9.314756 8.040783 5.277121 5.197974 37 H 9.069184 9.300158 9.015432 5.695546 6.816780 38 H 10.968862 10.245106 10.810736 7.059789 8.931150 39 H 9.413364 8.383544 9.795225 4.996630 8.046484 40 H 7.102399 7.214692 7.770672 2.745658 5.592196 41 H 3.357697 5.076661 4.940355 3.150579 4.414350 42 H 3.376606 7.013730 5.162587 6.903326 5.941841 43 H 2.128724 7.002591 3.760763 6.533482 4.522382 44 H 2.962800 5.150135 2.556725 3.528490 2.455499 45 H 4.131748 4.667243 3.716982 2.381303 3.252958 46 H 4.351783 7.432796 6.368087 2.573404 3.053638 47 H 4.502173 8.585235 6.690116 3.863850 2.513236 48 H 3.200932 7.614084 5.755931 3.670272 2.478283 36 37 38 39 40 36 H 0.000000 37 H 2.281526 0.000000 38 H 4.694081 2.452879 0.000000 39 H 6.292745 4.942159 4.287970 0.000000 40 H 4.754880 4.283305 4.941741 2.469138 0.000000 41 H 8.186492 8.838828 10.143313 7.399296 5.474162 42 H 10.990733 12.193076 13.894500 11.613071 9.507135 43 H 9.598025 11.065249 13.043887 11.522414 9.215651 44 H 5.526316 6.677913 8.661027 8.021181 5.820175 45 H 4.820983 5.448129 7.172897 6.359331 4.321742 46 H 5.806528 6.818957 8.372696 6.275519 3.951110 47 H 5.431373 6.957161 8.831570 7.471802 5.096785 48 H 6.719420 8.079763 9.864925 7.986350 5.616122 41 42 43 44 45 41 H 0.000000 42 H 4.276119 0.000000 43 H 4.940841 2.519453 0.000000 44 H 4.644335 6.233709 4.705250 0.000000 45 H 4.474801 7.181902 6.118552 1.768535 0.000000 46 H 3.379210 6.440035 6.187898 4.648197 4.321825 47 H 4.729026 6.820748 6.076383 4.772804 4.901312 48 H 3.322696 5.108214 4.708105 4.427569 4.772532 46 47 48 46 H 0.000000 47 H 1.770317 0.000000 48 H 1.767802 1.767752 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392886 0.0703343 0.0656718 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8879475639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8481184317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.001800 0.000073 0.000206 Rot= 1.000000 0.000006 -0.000022 0.000044 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026281 A.U. after 7 cycles NFock= 7 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 -0.000014750 0.000029615 0.000014847 2 9 0.000014485 -0.000007253 -0.000016366 3 9 0.000032814 -0.000013140 -0.000018613 4 8 0.000010764 -0.000016584 -0.000020754 5 7 0.000018120 0.000090488 -0.000014327 6 7 0.000006170 -0.000020627 0.000016429 7 7 0.000024401 0.000043109 -0.000029371 8 7 -0.000018563 0.000013651 -0.000007603 9 7 0.000014571 -0.000013879 0.000011224 10 6 -0.000023482 -0.000038357 0.000026543 11 6 0.000009000 -0.000031804 0.000003396 12 6 -0.000025920 -0.000045386 -0.000001701 13 6 -0.000016695 0.000054839 -0.000018076 14 6 -0.000054943 -0.000035422 -0.000024697 15 6 0.000026287 0.000011406 0.000004811 16 6 0.000064763 -0.000021847 -0.000014014 17 6 -0.000004303 -0.000012373 -0.000026233 18 6 0.000004480 0.000001753 0.000022392 19 6 -0.000020961 0.000009721 -0.000010582 20 6 0.000000898 0.000000264 0.000000291 21 6 -0.000012327 0.000001436 -0.000019119 22 6 0.000025388 -0.000017117 0.000021790 23 6 -0.000016713 0.000005406 -0.000009850 24 6 0.000023088 -0.000018147 0.000012806 25 6 -0.000015495 0.000017081 0.000002283 26 6 -0.000000838 -0.000014875 0.000021406 27 6 0.000000626 0.000014143 -0.000014131 28 6 -0.000027919 0.000005911 0.000055110 29 6 -0.000010425 0.000005773 -0.000005347 30 6 0.000004356 0.000006128 -0.000017673 31 6 -0.000010154 -0.000008850 0.000027807 32 1 -0.000001143 0.000002072 -0.000002478 33 1 0.000001691 -0.000003928 0.000012560 34 1 0.000000379 0.000005618 0.000011254 35 1 0.000005808 -0.000003179 0.000009082 36 1 0.000000802 0.000005431 -0.000004631 37 1 0.000001351 -0.000009185 -0.000000384 38 1 -0.000001999 -0.000000405 -0.000007901 39 1 -0.000010173 0.000000884 0.000000457 40 1 -0.000003363 -0.000000152 0.000002236 41 1 0.000006851 -0.000010112 -0.000008637 42 1 -0.000002607 0.000002758 0.000000973 43 1 0.000004392 0.000000597 -0.000000424 44 1 0.000005869 0.000002836 0.000023452 45 1 0.000011439 0.000008373 -0.000006342 46 1 -0.000011850 -0.000004762 -0.000002825 47 1 -0.000010489 0.000001857 -0.000003752 48 1 -0.000003679 0.000006235 0.000004680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090488 RMS 0.000019284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057367 RMS 0.000011089 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= -2.37D-07 DEPred=-2.46D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 6.95D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00385 0.00515 0.00782 0.00964 Eigenvalues --- 0.01105 0.01212 0.01385 0.01686 0.01763 Eigenvalues --- 0.01808 0.01845 0.01885 0.01933 0.02111 Eigenvalues --- 0.02124 0.02185 0.02190 0.02220 0.02227 Eigenvalues --- 0.02229 0.02252 0.02256 0.02260 0.02264 Eigenvalues --- 0.02281 0.02299 0.02304 0.02316 0.02320 Eigenvalues --- 0.02339 0.02391 0.02460 0.02542 0.02577 Eigenvalues --- 0.02865 0.03862 0.04594 0.04993 0.05345 Eigenvalues --- 0.05488 0.05621 0.05705 0.05900 0.06389 Eigenvalues --- 0.07141 0.08076 0.08271 0.09650 0.12773 Eigenvalues --- 0.15760 0.15824 0.15896 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16018 0.16152 0.16295 0.17325 Eigenvalues --- 0.18989 0.19637 0.21264 0.22041 0.22389 Eigenvalues --- 0.22523 0.22914 0.23447 0.23541 0.23797 Eigenvalues --- 0.24410 0.24586 0.24740 0.24952 0.24989 Eigenvalues --- 0.25003 0.25143 0.25828 0.26465 0.27346 Eigenvalues --- 0.29462 0.29844 0.29980 0.30893 0.31131 Eigenvalues --- 0.31698 0.33524 0.34785 0.34981 0.35007 Eigenvalues --- 0.35073 0.35139 0.35323 0.35773 0.35834 Eigenvalues --- 0.35950 0.35981 0.35996 0.36007 0.36047 Eigenvalues --- 0.36248 0.36281 0.36467 0.36496 0.37649 Eigenvalues --- 0.38962 0.40115 0.41463 0.42166 0.42914 Eigenvalues --- 0.43697 0.44330 0.45192 0.46100 0.47140 Eigenvalues --- 0.47246 0.47396 0.47661 0.47913 0.48214 Eigenvalues --- 0.48391 0.48883 0.49939 0.50188 0.52803 Eigenvalues --- 0.53094 0.53587 0.54488 0.56571 0.60303 Eigenvalues --- 0.64418 0.68131 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.39066573D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65720 -0.44588 -0.11392 0.01848 -0.22938 RFO-DIIS coefs: 0.01492 0.00888 0.02634 0.02237 0.04098 Iteration 1 RMS(Cart)= 0.00141140 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000155 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 3.27459 0.00001 0.00010 -0.00005 0.00006 3.27464 R2 3.23705 -0.00001 -0.00008 0.00003 -0.00005 3.23700 R3 2.56490 -0.00002 -0.00005 -0.00000 -0.00005 2.56485 R4 2.53566 0.00004 -0.00001 0.00005 0.00004 2.53571 R5 2.65090 0.00001 -0.00004 0.00003 -0.00001 2.65089 R6 1.83468 0.00001 -0.00003 0.00003 0.00000 1.83469 R7 2.54787 -0.00001 0.00006 -0.00008 -0.00002 2.54785 R8 2.54024 -0.00002 -0.00003 0.00001 -0.00002 2.54022 R9 2.72179 0.00005 0.00003 0.00005 0.00008 2.72187 R10 2.49184 -0.00002 -0.00002 -0.00001 -0.00003 2.49182 R11 2.56285 0.00002 0.00007 0.00000 0.00007 2.56292 R12 2.48783 0.00002 0.00009 -0.00005 0.00004 2.48786 R13 2.45816 -0.00001 -0.00001 0.00001 0.00000 2.45816 R14 2.60048 0.00002 0.00005 0.00000 0.00006 2.60054 R15 2.19009 0.00002 0.00004 -0.00001 0.00003 2.19012 R16 2.03556 -0.00000 0.00002 -0.00003 -0.00001 2.03556 R17 2.03589 -0.00001 -0.00001 0.00001 -0.00000 2.03589 R18 2.92455 0.00002 0.00007 -0.00001 0.00006 2.92461 R19 2.05374 -0.00000 -0.00007 0.00003 -0.00004 2.05370 R20 2.05521 -0.00001 -0.00002 0.00001 -0.00002 2.05520 R21 2.94973 0.00002 0.00019 -0.00001 0.00018 2.94991 R22 2.86664 -0.00003 0.00014 -0.00020 -0.00005 2.86659 R23 2.88948 -0.00001 -0.00004 -0.00002 -0.00006 2.88942 R24 2.83324 -0.00001 -0.00000 -0.00002 -0.00003 2.83322 R25 2.05985 -0.00001 -0.00007 0.00002 -0.00005 2.05979 R26 2.05632 -0.00001 0.00000 -0.00002 -0.00002 2.05630 R27 2.05707 0.00001 -0.00007 0.00007 0.00000 2.05707 R28 2.05701 -0.00000 0.00003 -0.00003 -0.00001 2.05700 R29 2.58357 -0.00000 0.00002 -0.00001 0.00001 2.58358 R30 2.03350 -0.00001 0.00002 -0.00003 -0.00002 2.03348 R31 2.77059 0.00001 0.00000 0.00005 0.00005 2.77064 R32 2.69794 -0.00000 -0.00013 0.00008 -0.00005 2.69790 R33 2.64234 -0.00000 0.00012 -0.00008 0.00004 2.64238 R34 2.64126 -0.00001 0.00016 -0.00012 0.00003 2.64129 R35 2.61003 0.00002 -0.00006 0.00008 0.00002 2.61005 R36 2.04267 -0.00001 -0.00004 0.00001 -0.00003 2.04264 R37 2.64238 -0.00002 0.00014 -0.00013 0.00001 2.64239 R38 2.04136 -0.00001 0.00001 -0.00002 -0.00002 2.04135 R39 2.64011 -0.00001 0.00008 -0.00008 0.00000 2.64011 R40 2.61241 0.00002 -0.00006 0.00008 0.00002 2.61243 R41 2.04150 -0.00001 0.00002 -0.00004 -0.00002 2.04148 R42 2.04049 -0.00000 -0.00002 -0.00000 -0.00002 2.04047 R43 2.62837 0.00000 0.00008 -0.00005 0.00003 2.62840 R44 2.62621 -0.00001 -0.00004 0.00001 -0.00003 2.62618 R45 2.61276 -0.00003 0.00004 -0.00008 -0.00004 2.61272 R46 2.03732 0.00001 -0.00000 0.00002 0.00002 2.03734 R47 2.61225 0.00001 0.00008 -0.00003 0.00005 2.61230 R48 2.62257 -0.00001 -0.00005 0.00001 -0.00004 2.62252 R49 2.04019 -0.00000 0.00003 -0.00002 0.00001 2.04019 R50 2.60807 0.00001 0.00004 0.00000 0.00004 2.60811 R51 2.04072 -0.00000 -0.00001 0.00000 -0.00001 2.04071 A1 1.56149 -0.00001 0.00002 -0.00005 -0.00002 1.56147 A2 1.85983 -0.00001 -0.00004 0.00007 0.00004 1.85987 A3 1.91578 0.00002 -0.00016 0.00018 0.00002 1.91580 A4 2.12459 -0.00006 0.00008 -0.00021 -0.00012 2.12446 A5 2.24024 0.00004 0.00008 0.00002 0.00010 2.24034 A6 1.78318 -0.00001 0.00034 -0.00035 -0.00000 1.78317 A7 1.78470 -0.00003 0.00024 -0.00029 -0.00005 1.78465 A8 1.95893 0.00000 -0.00012 0.00011 -0.00000 1.95893 A9 2.01336 0.00002 -0.00038 0.00040 0.00002 2.01338 A10 2.12048 -0.00000 0.00019 -0.00018 0.00002 2.12050 A11 2.14932 -0.00002 0.00018 -0.00022 -0.00004 2.14928 A12 1.92772 0.00001 -0.00005 0.00006 0.00002 1.92774 A13 2.13807 -0.00001 -0.00017 0.00002 -0.00015 2.13792 A14 2.21734 0.00001 0.00022 -0.00009 0.00013 2.21747 A15 1.97312 0.00001 -0.00011 0.00008 -0.00004 1.97308 A16 1.88127 0.00000 0.00018 -0.00011 0.00007 1.88135 A17 1.88301 -0.00002 0.00007 -0.00014 -0.00007 1.88294 A18 1.92914 0.00001 -0.00006 0.00010 0.00004 1.92918 A19 1.89586 0.00000 0.00014 -0.00002 0.00012 1.89599 A20 1.89980 -0.00000 -0.00022 0.00008 -0.00014 1.89966 A21 1.91681 -0.00001 0.00010 -0.00003 0.00008 1.91689 A22 1.92797 0.00000 -0.00016 0.00006 -0.00010 1.92787 A23 1.86529 -0.00001 0.00024 -0.00027 -0.00003 1.86526 A24 1.90155 0.00001 -0.00010 0.00017 0.00007 1.90162 A25 1.93876 0.00002 -0.00020 0.00015 -0.00005 1.93871 A26 1.91348 -0.00001 0.00012 -0.00009 0.00003 1.91351 A27 1.94026 0.00000 -0.00014 0.00012 -0.00002 1.94023 A28 1.91783 -0.00002 -0.00038 0.00020 -0.00018 1.91764 A29 1.87936 0.00000 0.00024 -0.00019 0.00005 1.87941 A30 1.91636 0.00001 0.00028 -0.00007 0.00021 1.91658 A31 1.91281 -0.00000 -0.00002 0.00001 -0.00001 1.91280 A32 1.89639 -0.00000 0.00002 -0.00008 -0.00005 1.89633 A33 1.91628 0.00002 0.00008 0.00008 0.00016 1.91644 A34 1.92855 -0.00000 -0.00015 0.00006 -0.00008 1.92847 A35 1.92801 -0.00001 0.00002 -0.00011 -0.00008 1.92793 A36 1.89960 -0.00000 0.00002 -0.00002 -0.00000 1.89960 A37 1.89567 0.00000 0.00007 -0.00000 0.00006 1.89574 A38 1.89509 0.00000 -0.00004 -0.00001 -0.00005 1.89504 A39 1.98534 0.00000 0.00003 -0.00002 0.00001 1.98535 A40 2.14756 -0.00004 -0.00001 -0.00015 -0.00016 2.14741 A41 2.15026 0.00004 -0.00002 0.00017 0.00015 2.15041 A42 1.92905 0.00001 -0.00005 0.00011 0.00006 1.92912 A43 2.10810 -0.00001 -0.00006 -0.00005 -0.00011 2.10799 A44 2.24580 -0.00000 0.00011 -0.00005 0.00006 2.24586 A45 1.98990 -0.00001 0.00012 -0.00016 -0.00005 1.98985 A46 2.08525 0.00001 -0.00010 0.00010 0.00001 2.08526 A47 2.20798 0.00000 -0.00002 0.00006 0.00004 2.20802 A48 2.11600 0.00001 0.00001 0.00006 0.00007 2.11607 A49 2.09150 0.00000 -0.00005 0.00004 -0.00001 2.09150 A50 2.07568 -0.00001 0.00005 -0.00010 -0.00006 2.07562 A51 2.10831 0.00001 -0.00003 0.00006 0.00003 2.10834 A52 2.09690 0.00000 0.00016 -0.00008 0.00008 2.09699 A53 2.07784 -0.00001 -0.00012 0.00002 -0.00011 2.07773 A54 2.09079 -0.00000 -0.00007 0.00005 -0.00002 2.09077 A55 2.10149 -0.00000 -0.00009 0.00005 -0.00004 2.10145 A56 2.09088 0.00000 0.00016 -0.00010 0.00006 2.09093 A57 2.09388 -0.00000 -0.00009 0.00006 -0.00003 2.09385 A58 2.09655 0.00000 -0.00006 0.00005 -0.00000 2.09655 A59 2.09275 0.00000 0.00015 -0.00011 0.00004 2.09279 A60 2.09130 -0.00000 -0.00011 0.00007 -0.00004 2.09125 A61 2.09104 0.00000 0.00017 -0.00010 0.00007 2.09110 A62 2.10085 0.00000 -0.00005 0.00003 -0.00002 2.10083 A63 2.10751 0.00001 0.00002 0.00004 0.00006 2.10757 A64 2.08058 -0.00001 0.00006 -0.00008 -0.00002 2.08057 A65 2.09507 -0.00000 -0.00008 0.00004 -0.00004 2.09503 A66 2.10211 -0.00000 0.00020 -0.00013 0.00007 2.10218 A67 2.13570 0.00001 -0.00010 0.00007 -0.00004 2.13567 A68 2.04536 -0.00000 -0.00010 0.00006 -0.00003 2.04533 A69 2.08966 0.00000 0.00006 -0.00004 0.00002 2.08968 A70 2.08915 0.00001 -0.00001 0.00007 0.00006 2.08921 A71 2.10436 -0.00001 -0.00005 -0.00002 -0.00007 2.10429 A72 2.07008 -0.00001 0.00002 -0.00004 -0.00002 2.07006 A73 2.07433 0.00000 0.00004 -0.00001 0.00002 2.07435 A74 2.13878 0.00001 -0.00006 0.00005 -0.00000 2.13878 A75 2.06377 -0.00000 0.00003 -0.00002 0.00000 2.06378 A76 2.09750 0.00001 -0.00001 0.00003 0.00002 2.09751 A77 2.12189 -0.00000 -0.00001 -0.00001 -0.00002 2.12188 A78 2.07748 -0.00000 -0.00003 0.00001 -0.00002 2.07746 A79 2.12285 -0.00000 -0.00001 -0.00000 -0.00001 2.12284 A80 2.08285 0.00000 0.00004 -0.00001 0.00003 2.08288 A81 2.07505 0.00000 -0.00008 0.00007 -0.00001 2.07504 A82 2.05661 -0.00001 -0.00001 -0.00000 -0.00002 2.05659 A83 2.15130 0.00000 0.00009 -0.00006 0.00003 2.15134 A84 3.14019 0.00001 0.00058 -0.00040 0.00018 3.14036 A85 3.14293 -0.00000 -0.00021 0.00033 0.00012 3.14305 D1 0.00032 -0.00001 0.00037 -0.00063 -0.00026 0.00006 D2 3.13499 -0.00001 0.00078 -0.00076 0.00002 3.13501 D3 0.00545 0.00001 -0.00044 0.00067 0.00023 0.00568 D4 -3.11499 0.00000 -0.00022 0.00007 -0.00015 -3.11514 D5 1.20499 -0.00001 -0.00036 0.00009 -0.00027 1.20472 D6 -0.89289 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0.00000 0.00014 0.00002 0.00017 -0.00811 D80 3.11616 0.00000 0.00042 -0.00002 0.00040 3.11657 D81 -3.13663 -0.00000 -0.00013 0.00000 -0.00013 -3.13676 D82 -0.00228 -0.00000 -0.00011 0.00001 -0.00010 -0.00238 D83 0.00517 -0.00000 -0.00015 0.00003 -0.00013 0.00504 D84 3.13953 -0.00000 -0.00014 0.00003 -0.00010 3.13942 D85 0.00556 -0.00000 -0.00003 -0.00004 -0.00007 0.00548 D86 3.13855 -0.00000 0.00008 -0.00006 0.00002 3.13858 D87 -3.11906 -0.00000 -0.00031 -0.00001 -0.00031 -3.11938 D88 0.01393 -0.00000 -0.00019 -0.00002 -0.00021 0.01372 D89 3.13949 -0.00000 -0.00002 -0.00003 -0.00005 3.13944 D90 0.00034 -0.00000 -0.00008 0.00002 -0.00006 0.00029 D91 0.00644 -0.00000 -0.00013 -0.00002 -0.00015 0.00630 D92 -3.13271 -0.00000 -0.00019 0.00003 -0.00015 -3.13286 D93 3.14064 0.00000 0.00001 0.00008 0.00008 3.14072 D94 0.00158 0.00000 0.00003 0.00003 0.00005 0.00164 D95 -0.00340 0.00000 0.00006 0.00003 0.00009 -0.00331 D96 3.14073 0.00000 0.00009 -0.00002 0.00006 3.14079 D97 0.00060 -0.00000 0.00005 -0.00005 0.00000 0.00060 D98 -3.13370 -0.00000 0.00003 -0.00006 -0.00002 -3.13372 D99 3.13964 -0.00000 0.00003 0.00000 0.00003 3.13967 D100 0.00534 -0.00000 0.00001 -0.00001 0.00001 0.00535 D101 3.13400 -0.00000 -0.00006 0.00007 0.00001 3.13401 D102 -0.01330 0.00000 0.00018 -0.00001 0.00017 -0.01314 D103 -0.00312 0.00000 0.00011 -0.00009 0.00002 -0.00310 D104 3.13276 0.00000 0.00034 -0.00017 0.00018 3.13294 D105 0.03000 -0.00000 0.00015 -0.00012 0.00003 0.03003 D106 -3.13442 0.00000 -0.00004 0.00008 0.00004 -3.13438 D107 -3.11616 -0.00000 -0.00002 0.00004 0.00002 -3.11613 D108 0.00261 -0.00000 -0.00021 0.00024 0.00003 0.00264 D109 -3.14047 -0.00000 -0.00004 0.00000 -0.00004 -3.14050 D110 -0.00063 -0.00000 0.00005 -0.00013 -0.00008 -0.00071 D111 0.00689 -0.00000 -0.00028 0.00008 -0.00020 0.00669 D112 -3.13646 -0.00000 -0.00019 -0.00005 -0.00024 -3.13670 D113 -3.13838 0.00000 -0.00003 0.00007 0.00005 -3.13833 D114 -0.00323 0.00000 0.00011 -0.00008 0.00003 -0.00320 D115 0.00497 0.00000 -0.00012 0.00021 0.00009 0.00506 D116 3.14012 0.00000 0.00002 0.00006 0.00008 3.14020 D117 -0.00539 0.00000 0.00002 -0.00006 -0.00004 -0.00543 D118 3.13207 0.00000 0.00011 -0.00013 -0.00003 3.13204 D119 -3.14045 0.00000 -0.00011 0.00009 -0.00002 -3.14047 D120 -0.00298 0.00000 -0.00002 0.00002 -0.00001 -0.00299 D121 3.12070 0.00000 -0.00004 0.00003 -0.00001 3.12069 D122 0.00171 -0.00000 0.00014 -0.00016 -0.00002 0.00169 D123 -0.01686 0.00000 -0.00013 0.00010 -0.00002 -0.01688 D124 -3.13585 -0.00000 0.00006 -0.00009 -0.00004 -3.13589 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008702 0.000006 NO RMS Displacement 0.001411 0.000004 NO Predicted change in Energy=-1.622996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899714 8.093293 6.695199 2 9 0 -1.721535 11.016913 3.033846 3 9 0 2.313559 9.209791 -0.084785 4 8 0 1.183187 8.320711 4.472116 5 7 0 1.079729 11.280554 4.988249 6 7 0 2.355157 11.070547 5.371659 7 7 0 2.176305 13.009735 4.223833 8 7 0 -0.474432 7.322403 6.509480 9 7 0 3.563135 4.007378 12.040671 10 6 0 2.968593 12.134241 4.891046 11 6 0 0.995076 12.433822 4.302868 12 6 0 0.044839 10.309850 5.235926 13 6 0 0.065054 9.132852 4.231215 14 6 0 -1.251632 8.309210 4.388541 15 6 0 -1.245052 7.078879 3.480724 16 6 0 -1.420401 7.885902 5.816878 17 6 0 -2.168601 7.371015 8.065589 18 6 0 -0.873774 7.027182 7.792893 19 6 0 2.812551 4.521129 11.322428 20 6 0 0.071409 6.387879 8.713513 21 6 0 -0.189469 6.314381 10.085283 22 6 0 0.703047 5.701788 10.943074 23 6 0 1.886106 5.152883 10.438790 24 6 0 2.160512 5.226487 9.070894 25 6 0 1.258529 5.838741 8.220771 26 6 0 0.184816 9.635081 2.804853 27 6 0 1.218351 9.192239 1.986151 28 6 0 1.308196 9.652795 0.685621 29 6 0 0.402116 10.548818 0.149794 30 6 0 -0.630405 11.001806 0.958889 31 6 0 -0.716903 10.539123 2.256297 32 1 0 4.025313 12.286876 5.033661 33 1 0 0.065432 12.801565 3.901370 34 1 0 1.027102 7.880197 5.323105 35 1 0 -2.083288 8.959386 4.117051 36 1 0 -2.726451 7.223812 8.973922 37 1 0 -1.090350 6.752928 10.490831 38 1 0 0.496401 5.651073 12.002145 39 1 0 3.075349 4.802547 8.683072 40 1 0 1.463664 5.891152 7.161963 41 1 0 1.945579 8.496622 2.372914 42 1 0 0.509430 10.884362 -0.870736 43 1 0 -1.363341 11.708632 0.599202 44 1 0 -0.910658 10.826300 5.198873 45 1 0 0.191386 9.913742 6.238131 46 1 0 -0.387264 6.451932 3.715684 47 1 0 -2.154440 6.497167 3.620627 48 1 0 -1.181571 7.377292 2.435835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831269 0.000000 3 F 8.625135 5.410501 0.000000 4 O 4.654449 4.216104 4.778446 0.000000 5 N 5.376642 3.425825 5.616589 3.006288 0.000000 6 N 6.182998 4.699751 5.765147 3.121584 1.348266 7 N 7.486322 4.536580 5.746529 4.799466 2.185607 8 N 2.551618 5.223475 7.404016 2.809835 4.516250 9 N 9.329372 12.577130 13.253423 9.030615 10.430870 10 C 7.349915 5.166712 5.808646 4.231570 2.075099 11 C 6.303398 3.316326 5.602166 4.120887 1.344225 12 C 3.963962 2.910184 5.887884 2.415764 1.440350 13 C 3.992712 2.859244 4.867190 1.402793 2.493049 14 C 2.843144 3.063929 5.790705 2.436280 3.824105 15 C 3.754969 3.991847 5.469675 2.901956 5.033022 16 C 1.732866 4.199902 7.108077 2.962451 4.296620 17 C 1.712945 6.229838 9.481532 5.004943 5.941899 18 C 2.538888 6.267788 8.773863 4.114835 5.456498 19 C 8.173223 11.465327 12.343300 8.001151 9.424135 20 C 3.976129 7.543289 9.507915 4.791798 6.231578 21 C 4.690696 8.613002 10.866408 6.116959 7.228658 22 C 6.061652 9.832855 11.683899 6.997327 8.168504 23 C 6.750152 10.111138 11.286578 6.791938 8.240570 24 C 6.282388 9.221999 9.985819 5.628334 7.381585 25 C 4.970047 7.911918 9.025482 4.496473 6.332022 26 C 5.198676 2.365602 3.614197 2.346078 2.876747 27 C 6.351477 3.615249 2.342769 2.634543 3.659626 28 C 7.500238 4.068691 1.341839 4.015921 4.605910 29 C 7.731365 3.612030 2.345556 4.925139 4.940167 30 C 6.820151 2.344406 3.601041 4.777044 4.386115 31 C 5.518206 1.357259 4.053577 3.666272 3.352785 32 H 8.264553 6.215973 6.212652 4.911566 3.113071 33 H 6.226186 2.670361 5.817589 4.653298 2.126871 34 H 4.165085 4.757593 5.715598 0.970874 3.417210 35 H 2.839633 2.353213 6.086903 3.347214 4.018891 36 H 2.445117 7.119127 10.554903 6.062566 6.843227 37 H 4.413298 8.613164 11.378331 6.622073 7.448963 38 H 6.757345 10.683719 12.730295 8.018726 9.012550 39 H 7.105070 9.671721 9.842735 5.804300 7.720025 40 H 4.909822 7.311652 8.015674 3.635477 5.823923 41 H 6.505512 4.498490 2.585402 2.240276 3.916625 42 H 8.755324 4.498948 2.583948 5.964254 5.899993 43 H 7.252055 2.556222 4.497959 5.741279 5.041387 44 H 3.696574 2.319740 6.397321 3.345197 2.052401 45 H 3.616330 3.891490 6.706595 2.576863 2.054150 46 H 4.228946 4.804605 5.416991 2.555551 5.204525 47 H 3.543451 4.578189 6.407138 3.897448 5.933889 48 H 4.648317 3.727737 4.682682 3.260148 5.183026 6 7 8 9 10 6 N 0.000000 7 N 2.260518 0.000000 8 N 4.832162 6.678048 0.000000 9 N 9.788937 12.002861 7.608247 0.000000 10 C 1.318612 1.356238 6.134129 10.840504 0.000000 11 C 2.202420 1.316519 5.758055 11.724909 2.080978 12 C 2.436114 3.585646 3.288833 9.919885 3.463478 13 C 3.209337 4.414482 2.959605 9.974701 4.227795 14 C 4.647626 5.820035 2.464996 10.012134 5.717838 15 C 5.698294 6.887158 3.134729 10.287151 6.730564 16 C 4.959337 6.459702 1.300802 8.866464 6.178092 17 C 6.434919 8.089033 2.300880 7.743909 7.691346 18 C 5.712895 7.604742 1.376146 6.844633 7.019013 19 C 8.860911 11.083830 6.466519 1.158960 9.967272 20 C 6.189577 8.272652 2.455410 5.378561 7.485025 21 C 7.163414 9.207674 3.726081 4.819527 8.415713 22 C 7.911618 10.036173 4.865142 3.500835 9.117905 23 C 7.804779 10.021977 5.071335 2.586625 8.982683 24 C 6.919195 9.169144 4.230442 3.503306 8.114258 25 C 6.057378 8.260810 2.851829 4.822523 7.324255 26 C 3.655056 4.167472 4.416713 11.330685 4.283388 27 C 4.035099 4.527490 5.179025 11.553102 4.489670 28 C 5.006506 4.953948 6.521183 12.879932 5.157528 29 C 5.599503 5.079532 7.184963 13.934684 5.619594 30 C 5.328305 4.750710 6.661186 13.759131 5.449500 31 C 4.407430 4.283196 5.338131 12.518642 4.803039 32 H 2.093590 2.144103 6.860885 10.856421 1.077170 33 H 3.225060 2.145484 6.092200 12.482783 3.138969 34 H 3.456070 5.370402 1.993295 8.158179 4.696057 35 H 5.072557 5.878848 3.315395 10.917336 6.016666 36 H 7.320957 8.948590 3.339878 7.701252 8.556618 37 H 7.531220 9.438958 4.068761 5.620940 8.763055 38 H 8.762934 10.838548 5.822820 3.479666 9.935337 39 H 7.125444 9.383550 4.865709 3.484781 8.254974 40 H 5.552124 7.733995 2.496082 5.635440 6.811610 41 H 3.973073 4.883371 4.934209 10.781249 4.540905 42 H 6.512209 5.766308 8.253673 14.943977 6.388099 43 H 6.083644 5.230670 7.413539 14.645364 6.112832 44 H 3.279491 3.904796 3.766335 10.645315 4.105369 45 H 2.602090 4.193145 2.689235 8.939983 3.802385 46 H 5.620919 7.059382 2.927561 9.533462 6.703125 47 H 6.657205 7.844281 3.442225 10.477923 7.722437 48 H 5.896409 6.796814 4.134929 11.230380 6.773514 11 12 13 14 15 11 C 0.000000 12 C 2.506951 0.000000 13 C 3.430230 1.547636 0.000000 14 C 4.697601 2.530110 1.561025 0.000000 15 C 5.862551 3.896630 2.549200 1.529016 0.000000 16 C 5.367526 2.891360 2.505153 1.499273 2.477832 17 C 7.056836 4.641450 4.774486 3.904065 4.686073 18 C 6.701091 4.261201 4.242734 3.657319 4.328432 19 C 10.732574 8.843926 8.893932 8.885152 9.192310 20 C 7.540581 5.241771 5.256036 4.913993 5.439911 21 C 8.502178 6.287682 6.502206 6.128654 6.731933 22 C 9.460333 7.364714 7.564938 7.319926 7.834421 23 C 9.563239 7.553434 7.595418 7.510879 7.869453 24 C 8.719976 6.709965 6.563012 6.562799 6.802884 25 C 7.675576 5.511185 5.309624 5.204816 5.502173 26 C 3.276205 2.526860 1.516933 2.515827 3.005909 27 C 3.990599 3.631420 2.524664 3.556969 3.573288 28 C 4.573470 4.767921 3.793017 4.697824 4.577850 29 C 4.599224 5.104262 4.333193 5.071262 5.084164 30 C 3.984350 4.384952 3.832071 4.404374 4.703913 31 C 3.272492 3.083992 2.547421 3.131280 3.708295 32 H 3.120575 4.449013 5.125957 6.639590 7.570442 33 H 1.077346 2.826678 3.683511 4.706723 5.885868 34 H 4.666627 2.622146 1.920131 2.500017 3.033012 35 H 4.645703 2.757636 2.158356 1.089995 2.154962 36 H 7.925447 5.583574 5.824964 4.937499 5.691290 37 H 8.655198 6.446269 6.795719 6.299680 7.019387 38 H 10.272937 8.227383 8.526207 8.251562 8.813961 39 H 9.041575 7.169183 6.901626 7.032954 7.135263 40 H 7.155454 5.024696 4.588464 4.572931 4.722219 41 H 4.486615 3.885542 2.719272 3.784182 3.662972 42 H 5.422440 6.151197 5.412500 6.114960 6.041118 43 H 4.450300 5.043687 4.676160 5.091920 5.454519 44 H 2.649297 1.086770 2.180859 2.666204 4.136064 45 H 3.277493 1.087562 2.157188 2.842148 4.207505 46 H 6.167549 4.169098 2.767254 2.156235 1.088149 47 H 6.754907 4.688557 3.499401 2.165238 1.088554 48 H 5.813097 4.236093 2.803472 2.164819 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.425204 0.000000 18 C 2.222799 1.367172 0.000000 19 C 7.716908 6.598539 5.685677 0.000000 20 C 3.586093 2.530614 1.466159 4.219604 0.000000 21 C 4.712128 3.018709 2.496280 3.709232 1.398289 22 C 5.962992 4.394611 3.763865 2.447012 2.416740 23 C 6.305906 5.195464 4.258017 1.427666 2.791939 24 C 5.521236 4.934659 3.752691 2.447875 2.416797 25 C 4.140802 3.757282 2.478345 3.710978 1.397713 26 C 3.835186 6.191923 5.727329 10.276506 6.743103 27 C 4.831563 7.193599 6.540849 10.560626 7.378164 28 C 6.074286 8.471043 7.884678 11.905409 8.754220 29 C 6.521390 8.908806 8.511567 12.921725 9.526807 30 C 5.825205 8.127354 7.909518 12.698664 9.050693 31 C 4.495802 6.774379 6.558371 11.439756 7.716858 32 H 7.045411 8.468934 7.699272 10.066092 7.998301 33 H 5.480932 7.198784 7.026347 11.453575 8.018236 34 H 2.496821 4.241816 3.231225 7.103735 3.825601 35 H 2.116885 4.256895 4.325292 9.776749 5.690591 36 H 3.480094 1.076073 2.205879 6.595492 2.931658 37 H 4.820623 2.725153 2.720477 4.572211 2.154485 38 H 6.850264 5.055384 4.635608 2.665209 3.396852 39 H 6.159051 5.871739 4.619198 2.667295 3.396742 40 H 3.755810 4.024907 2.674370 4.583223 2.142993 41 H 4.854245 7.113369 6.283644 9.831073 6.939921 42 H 7.578865 9.968619 9.583817 13.945191 10.595661 43 H 6.468437 8.672388 8.596792 13.567824 9.808719 44 H 3.047575 4.662561 4.600391 9.545439 5.746019 45 H 2.624395 3.921046 3.447329 7.861352 4.309712 46 H 2.745662 4.789525 4.146232 8.475221 5.019240 47 H 2.700170 4.530067 4.396456 9.375152 5.559122 48 H 3.427415 5.715627 5.377302 10.152941 6.477510 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 2.404590 1.398295 0.000000 24 C 2.781170 2.419746 1.397088 0.000000 25 C 2.408181 2.781771 2.404966 1.382439 0.000000 26 C 8.010731 9.053729 9.014515 7.912165 6.700540 27 C 8.709762 9.626799 9.391986 8.173643 7.079410 28 C 10.086707 11.008724 10.756742 9.520055 8.445589 29 C 10.816393 11.835504 11.712462 10.535900 9.383972 30 C 10.269248 11.382102 11.419775 10.341574 9.108252 31 C 8.911771 10.043713 10.136095 9.107269 7.846711 32 H 8.885605 9.451031 9.202472 8.344209 7.706570 33 H 8.966009 10.019929 10.225216 9.407186 8.280195 34 H 5.158504 6.036102 5.860577 4.729981 3.552123 35 H 6.797235 8.060410 8.379137 7.515646 6.143834 36 H 2.915213 4.237402 5.264054 5.280258 4.285525 37 H 1.080916 2.127367 3.379666 3.861910 3.392071 38 H 2.141204 1.080234 2.150245 3.397318 3.861974 39 H 3.861460 3.397655 2.149320 1.080304 2.142021 40 H 3.384933 3.861502 3.385424 2.138083 1.079770 41 H 8.294651 9.099595 8.731694 7.456736 6.460171 42 H 11.891490 12.902041 12.753449 11.557406 10.424728 43 H 10.975503 12.138692 12.261902 11.234114 9.970865 44 H 6.689883 7.865146 8.213786 7.468771 6.221977 45 H 5.282143 6.335522 6.571407 5.819997 4.655673 46 H 6.374154 7.347562 7.214977 6.055671 4.835333 47 H 6.759165 7.900386 8.038685 7.066743 5.765693 48 H 7.786405 8.873117 8.854712 7.734306 6.464264 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398633 1.382593 0.000000 29 C 2.816286 2.424613 1.382370 0.000000 30 C 2.437233 2.783468 2.377536 1.387780 0.000000 31 C 1.389713 2.373242 2.711757 2.385299 1.380154 32 H 5.171945 5.171376 5.764249 6.324599 6.319088 33 H 3.353092 4.245529 4.669074 4.388912 3.518737 34 H 3.182869 3.590723 4.972663 5.854510 5.615884 35 H 2.706054 3.936467 4.874186 4.943951 4.031915 36 H 7.235130 8.262270 9.532799 9.935231 9.105350 37 H 8.307053 9.143846 10.502590 11.116352 10.446169 38 H 10.027940 10.648061 12.030649 12.824781 12.322887 39 H 8.140149 8.219889 9.518769 10.629328 10.574801 40 H 5.885309 6.143808 7.491137 8.484765 8.305542 41 H 2.140781 1.078114 2.142417 3.396475 3.861490 42 H 3.895642 3.395240 2.139400 1.079624 2.158829 43 H 3.400192 3.862770 3.372097 2.159624 1.079895 44 H 2.889706 4.186217 5.164288 5.224325 4.252859 45 H 3.444575 4.433345 5.669720 6.124995 5.452487 46 H 3.359959 3.616430 4.722435 5.488457 5.325448 47 H 3.998013 4.616345 5.528299 5.915955 5.449707 48 H 2.664733 3.042347 3.800014 4.218131 3.952501 31 32 33 34 35 31 C 0.000000 32 H 5.766888 0.000000 33 H 2.904644 4.150620 0.000000 34 H 4.417776 5.337777 5.212101 0.000000 35 H 2.797317 7.016222 4.407477 3.506243 0.000000 36 H 7.756034 9.313785 8.039697 5.277164 5.197602 37 H 9.070959 9.304585 9.019026 5.697344 6.817585 38 H 10.970264 10.249238 10.813779 7.061177 8.931653 39 H 9.412381 8.380681 9.793291 4.995661 8.046079 40 H 7.100990 7.210894 7.767903 2.743772 5.591638 41 H 3.357710 5.076503 4.940006 3.150747 4.414514 42 H 3.376598 7.013586 5.161957 6.903380 5.941863 43 H 2.128755 7.002598 3.760347 6.533482 4.522382 44 H 2.962898 5.150183 2.556939 3.528437 2.455762 45 H 4.131718 4.667066 3.716966 2.381385 3.253293 46 H 4.352425 7.433335 6.368457 2.573747 3.053674 47 H 4.501701 8.585263 6.689699 3.864377 2.512772 48 H 3.200833 7.613433 5.755480 3.669806 2.478428 36 37 38 39 40 36 H 0.000000 37 H 2.280257 0.000000 38 H 4.693657 2.452739 0.000000 39 H 6.293488 4.942168 4.288032 0.000000 40 H 4.755653 4.283341 4.941720 2.469082 0.000000 41 H 8.186649 8.840696 10.144918 7.398693 5.473180 42 H 10.990352 12.194804 13.895990 11.612392 9.506153 43 H 9.597272 11.066972 13.045297 11.521499 9.214383 44 H 5.525036 6.680530 8.662985 8.019570 5.817801 45 H 4.820171 5.451519 7.175461 6.357617 4.318956 46 H 5.806605 6.818178 8.371838 6.275755 3.951866 47 H 5.432585 6.956825 8.831346 7.473338 5.098920 48 H 6.719880 8.079673 9.864568 7.986153 5.616240 41 42 43 44 45 41 H 0.000000 42 H 4.276107 0.000000 43 H 4.940851 2.519406 0.000000 44 H 4.644517 6.233793 4.705359 0.000000 45 H 4.474966 7.181869 6.118523 1.768424 0.000000 46 H 3.380229 6.440943 6.188545 4.648536 4.322234 47 H 4.729140 6.820265 6.075707 4.772761 4.901756 48 H 3.322037 5.108076 4.708161 4.427576 4.772425 46 47 48 46 H 0.000000 47 H 1.770309 0.000000 48 H 1.767831 1.767717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393278 0.0703289 0.0656675 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8918731646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8520432655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.002609 -0.000024 0.000444 Rot= 1.000000 0.000012 -0.000036 0.000059 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3009 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1272 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026300 A.U. after 7 cycles NFock= 7 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 -0.000008528 0.000003952 0.000001534 2 9 -0.000001056 0.000001250 -0.000003714 3 9 0.000014532 -0.000005453 -0.000011011 4 8 0.000015620 -0.000012140 0.000000623 5 7 0.000000785 0.000055385 0.000002148 6 7 0.000012150 -0.000016981 0.000023135 7 7 0.000012552 0.000014804 -0.000001887 8 7 -0.000028339 0.000018247 -0.000007872 9 7 -0.000012800 0.000009433 -0.000007008 10 6 -0.000021293 -0.000015922 -0.000003304 11 6 0.000008343 -0.000030755 -0.000001430 12 6 -0.000007209 -0.000040004 -0.000010345 13 6 -0.000038613 0.000039759 -0.000016929 14 6 0.000012868 -0.000005790 -0.000007589 15 6 0.000005536 0.000008199 0.000010215 16 6 0.000044741 -0.000019892 -0.000000981 17 6 -0.000001762 0.000001238 -0.000010874 18 6 0.000006161 -0.000009501 0.000013512 19 6 0.000021200 -0.000029637 0.000011669 20 6 0.000006561 -0.000002545 -0.000001634 21 6 0.000002219 -0.000008093 -0.000021978 22 6 0.000015005 -0.000006342 -0.000013421 23 6 -0.000018193 0.000012019 -0.000001921 24 6 -0.000005740 -0.000001271 0.000013548 25 6 -0.000019560 0.000013717 0.000009704 26 6 0.000004544 -0.000016498 0.000000673 27 6 0.000002154 -0.000002534 -0.000000085 28 6 -0.000029801 0.000012661 0.000032034 29 6 0.000015511 -0.000004141 -0.000012472 30 6 0.000003002 -0.000002924 0.000001378 31 6 -0.000008842 -0.000001756 0.000004766 32 1 0.000000562 0.000002073 -0.000000222 33 1 0.000007733 0.000009582 0.000005922 34 1 -0.000003121 0.000005822 -0.000002364 35 1 -0.000002293 0.000011717 0.000001359 36 1 0.000001182 0.000006187 -0.000000502 37 1 -0.000004144 -0.000001536 0.000001142 38 1 0.000001935 -0.000002747 -0.000001537 39 1 -0.000003869 -0.000002022 0.000003016 40 1 -0.000002420 -0.000000528 -0.000002097 41 1 0.000002973 0.000001316 -0.000003127 42 1 -0.000000112 0.000001289 0.000003991 43 1 0.000000542 0.000002726 0.000001173 44 1 -0.000004964 0.000013369 0.000009188 45 1 0.000018465 -0.000005278 -0.000004947 46 1 -0.000005493 0.000001711 -0.000001813 47 1 -0.000008928 -0.000004326 -0.000001174 48 1 0.000000205 0.000002157 0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055385 RMS 0.000013200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040121 RMS 0.000008274 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= -1.91D-07 DEPred=-1.62D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.99D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00371 0.00487 0.00722 0.00792 Eigenvalues --- 0.01103 0.01208 0.01388 0.01688 0.01761 Eigenvalues --- 0.01830 0.01845 0.01909 0.01938 0.02110 Eigenvalues --- 0.02126 0.02184 0.02191 0.02217 0.02227 Eigenvalues --- 0.02229 0.02255 0.02257 0.02260 0.02272 Eigenvalues --- 0.02281 0.02299 0.02304 0.02315 0.02320 Eigenvalues --- 0.02335 0.02393 0.02458 0.02543 0.02592 Eigenvalues --- 0.03064 0.03910 0.04594 0.05001 0.05378 Eigenvalues --- 0.05500 0.05638 0.05708 0.05932 0.06240 Eigenvalues --- 0.07207 0.08111 0.08353 0.09619 0.12786 Eigenvalues --- 0.15717 0.15873 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16014 0.16049 0.16199 0.16409 0.17528 Eigenvalues --- 0.19040 0.19629 0.21432 0.22035 0.22348 Eigenvalues --- 0.22608 0.22951 0.23452 0.23542 0.23894 Eigenvalues --- 0.24460 0.24464 0.24713 0.24956 0.24992 Eigenvalues --- 0.25020 0.25160 0.25846 0.26432 0.27838 Eigenvalues --- 0.29451 0.29913 0.30517 0.30570 0.31141 Eigenvalues --- 0.31773 0.33471 0.34896 0.34943 0.35013 Eigenvalues --- 0.35034 0.35101 0.35296 0.35774 0.35869 Eigenvalues --- 0.35951 0.35972 0.35998 0.36011 0.36075 Eigenvalues --- 0.36252 0.36333 0.36464 0.36500 0.37108 Eigenvalues --- 0.38987 0.39946 0.41678 0.42186 0.42915 Eigenvalues --- 0.43698 0.44367 0.45189 0.46109 0.47071 Eigenvalues --- 0.47294 0.47515 0.47855 0.48030 0.48242 Eigenvalues --- 0.48650 0.49002 0.50099 0.50233 0.52999 Eigenvalues --- 0.53464 0.53733 0.54641 0.56473 0.60347 Eigenvalues --- 0.64695 0.69218 1.29624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.09872978D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79866 -0.32061 -0.67753 0.02713 0.08406 RFO-DIIS coefs: 0.06442 0.03661 0.00908 -0.02292 0.00110 Iteration 1 RMS(Cart)= 0.00158757 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27464 0.00001 0.00007 -0.00000 0.00007 3.27471 R2 3.23700 -0.00000 -0.00005 0.00001 -0.00004 3.23696 R3 2.56485 -0.00000 -0.00007 0.00003 -0.00004 2.56481 R4 2.53571 0.00002 0.00008 -0.00003 0.00005 2.53576 R5 2.65089 0.00001 0.00004 -0.00002 0.00002 2.65091 R6 1.83469 -0.00000 0.00001 -0.00003 -0.00001 1.83467 R7 2.54785 0.00001 -0.00005 0.00006 0.00001 2.54786 R8 2.54022 -0.00001 -0.00003 -0.00001 -0.00004 2.54018 R9 2.72187 0.00002 0.00012 -0.00006 0.00006 2.72193 R10 2.49182 -0.00001 -0.00004 0.00001 -0.00003 2.49179 R11 2.56292 -0.00000 0.00009 -0.00004 0.00005 2.56297 R12 2.48786 0.00000 0.00003 -0.00001 0.00002 2.48788 R13 2.45816 -0.00002 -0.00000 -0.00004 -0.00004 2.45812 R14 2.60054 0.00000 0.00005 -0.00001 0.00004 2.60058 R15 2.19012 -0.00002 0.00004 -0.00003 0.00001 2.19012 R16 2.03556 -0.00000 -0.00002 0.00001 -0.00001 2.03555 R17 2.03589 -0.00000 -0.00001 0.00001 0.00000 2.03589 R18 2.92461 -0.00000 0.00005 -0.00007 -0.00002 2.92459 R19 2.05370 0.00001 -0.00004 0.00004 0.00001 2.05370 R20 2.05520 -0.00000 -0.00002 0.00000 -0.00001 2.05518 R21 2.94991 -0.00002 0.00010 -0.00003 0.00006 2.94997 R22 2.86659 -0.00002 -0.00009 0.00002 -0.00007 2.86652 R23 2.88942 -0.00001 -0.00005 -0.00001 -0.00006 2.88936 R24 2.83322 -0.00001 -0.00008 0.00006 -0.00002 2.83320 R25 2.05979 0.00001 -0.00005 0.00003 -0.00001 2.05978 R26 2.05630 -0.00000 -0.00002 -0.00000 -0.00002 2.05628 R27 2.05707 0.00001 0.00001 0.00001 0.00002 2.05709 R28 2.05700 -0.00000 -0.00002 0.00002 -0.00000 2.05700 R29 2.58358 0.00000 0.00001 -0.00000 0.00001 2.58359 R30 2.03348 -0.00000 -0.00002 0.00001 -0.00001 2.03347 R31 2.77064 -0.00000 0.00006 -0.00005 0.00002 2.77066 R32 2.69790 0.00002 -0.00004 0.00005 0.00001 2.69791 R33 2.64238 -0.00002 0.00002 -0.00002 -0.00000 2.64238 R34 2.64129 -0.00002 0.00001 -0.00002 -0.00002 2.64128 R35 2.61005 0.00001 0.00006 -0.00004 0.00002 2.61007 R36 2.04264 0.00000 -0.00003 0.00002 -0.00001 2.04263 R37 2.64239 -0.00002 -0.00002 -0.00000 -0.00003 2.64237 R38 2.04135 -0.00000 -0.00003 0.00002 -0.00001 2.04134 R39 2.64011 -0.00001 -0.00001 -0.00001 -0.00002 2.64009 R40 2.61243 0.00001 0.00005 -0.00003 0.00002 2.61245 R41 2.04148 -0.00000 -0.00003 0.00002 -0.00001 2.04146 R42 2.04047 0.00000 -0.00002 0.00001 -0.00001 2.04046 R43 2.62840 -0.00001 0.00003 -0.00002 0.00001 2.62841 R44 2.62618 0.00000 -0.00005 0.00005 -0.00000 2.62618 R45 2.61272 -0.00002 -0.00006 0.00001 -0.00005 2.61267 R46 2.03734 -0.00000 0.00003 -0.00002 0.00001 2.03735 R47 2.61230 -0.00001 0.00005 -0.00004 0.00001 2.61231 R48 2.62252 0.00000 -0.00005 0.00003 -0.00002 2.62250 R49 2.04019 -0.00000 0.00001 -0.00001 -0.00000 2.04019 R50 2.60811 0.00000 0.00005 -0.00001 0.00003 2.60815 R51 2.04071 0.00000 -0.00001 0.00001 -0.00000 2.04070 A1 1.56147 -0.00000 -0.00008 0.00006 -0.00001 1.56145 A2 1.85987 -0.00001 0.00009 -0.00012 -0.00004 1.85983 A3 1.91580 0.00001 0.00009 -0.00005 0.00004 1.91584 A4 2.12446 -0.00004 -0.00025 0.00005 -0.00020 2.12427 A5 2.24034 0.00003 0.00015 -0.00001 0.00014 2.24048 A6 1.78317 -0.00001 -0.00014 0.00008 -0.00006 1.78312 A7 1.78465 -0.00001 -0.00018 0.00012 -0.00006 1.78459 A8 1.95893 0.00001 -0.00002 0.00005 0.00003 1.95896 A9 2.01338 0.00001 0.00018 -0.00012 0.00006 2.01344 A10 2.12050 -0.00000 -0.00005 0.00007 0.00001 2.12051 A11 2.14928 -0.00001 -0.00013 0.00005 -0.00008 2.14920 A12 1.92774 0.00000 0.00005 -0.00004 0.00001 1.92775 A13 2.13792 0.00001 -0.00016 0.00010 -0.00006 2.13786 A14 2.21747 -0.00001 0.00011 -0.00006 0.00005 2.21752 A15 1.97308 0.00002 -0.00003 0.00002 -0.00001 1.97307 A16 1.88135 -0.00000 0.00009 0.00002 0.00012 1.88146 A17 1.88294 -0.00002 -0.00014 -0.00009 -0.00024 1.88271 A18 1.92918 0.00001 0.00010 0.00003 0.00013 1.92930 A19 1.89599 -0.00001 0.00011 -0.00009 0.00002 1.89601 A20 1.89966 0.00001 -0.00014 0.00012 -0.00002 1.89964 A21 1.91689 -0.00001 0.00005 -0.00008 -0.00004 1.91685 A22 1.92787 0.00000 -0.00015 0.00003 -0.00012 1.92775 A23 1.86526 -0.00001 0.00004 -0.00015 -0.00012 1.86514 A24 1.90162 -0.00000 0.00005 0.00001 0.00006 1.90169 A25 1.93871 0.00003 -0.00000 0.00014 0.00014 1.93884 A26 1.91351 -0.00001 0.00001 0.00006 0.00007 1.91358 A27 1.94023 0.00001 0.00003 -0.00003 -0.00000 1.94023 A28 1.91764 -0.00000 -0.00030 0.00024 -0.00006 1.91758 A29 1.87941 -0.00000 0.00006 -0.00003 0.00003 1.87943 A30 1.91658 -0.00000 0.00018 -0.00010 0.00008 1.91666 A31 1.91280 0.00000 0.00003 -0.00003 0.00001 1.91280 A32 1.89633 0.00000 -0.00001 -0.00004 -0.00005 1.89628 A33 1.91644 0.00000 0.00020 -0.00011 0.00009 1.91653 A34 1.92847 0.00000 -0.00008 0.00005 -0.00003 1.92844 A35 1.92793 -0.00000 -0.00012 0.00007 -0.00005 1.92787 A36 1.89960 -0.00000 -0.00001 0.00001 -0.00000 1.89960 A37 1.89574 -0.00000 0.00008 -0.00004 0.00003 1.89577 A38 1.89504 -0.00000 -0.00007 0.00003 -0.00004 1.89500 A39 1.98535 -0.00000 0.00005 -0.00006 -0.00001 1.98534 A40 2.14741 -0.00002 -0.00024 0.00005 -0.00019 2.14721 A41 2.15041 0.00002 0.00019 0.00002 0.00020 2.15061 A42 1.92912 0.00000 0.00011 -0.00007 0.00004 1.92916 A43 2.10799 -0.00000 -0.00010 0.00004 -0.00006 2.10792 A44 2.24586 -0.00000 -0.00001 0.00003 0.00003 2.24588 A45 1.98985 -0.00001 -0.00007 0.00003 -0.00004 1.98981 A46 2.08526 0.00000 0.00006 -0.00006 -0.00000 2.08526 A47 2.20802 0.00001 0.00001 0.00003 0.00005 2.20807 A48 2.11607 0.00001 0.00005 0.00000 0.00005 2.11612 A49 2.09150 0.00000 0.00001 -0.00001 0.00000 2.09150 A50 2.07562 -0.00001 -0.00006 0.00001 -0.00005 2.07557 A51 2.10834 0.00000 0.00004 -0.00001 0.00003 2.10837 A52 2.09699 -0.00000 0.00003 0.00002 0.00005 2.09704 A53 2.07773 -0.00000 -0.00007 -0.00001 -0.00008 2.07766 A54 2.09077 0.00001 -0.00003 0.00003 0.00001 2.09078 A55 2.10145 0.00000 -0.00002 0.00000 -0.00002 2.10143 A56 2.09093 -0.00001 0.00005 -0.00004 0.00001 2.09094 A57 2.09385 0.00001 -0.00003 0.00003 0.00000 2.09385 A58 2.09655 0.00000 -0.00001 0.00002 0.00001 2.09656 A59 2.09279 -0.00001 0.00004 -0.00005 -0.00001 2.09277 A60 2.09125 0.00001 -0.00004 0.00004 -0.00001 2.09125 A61 2.09110 -0.00001 0.00005 -0.00004 0.00002 2.09112 A62 2.10083 0.00000 -0.00001 0.00000 -0.00001 2.10082 A63 2.10757 0.00000 0.00006 -0.00002 0.00004 2.10761 A64 2.08057 -0.00000 -0.00004 0.00003 -0.00002 2.08055 A65 2.09503 -0.00000 -0.00001 -0.00001 -0.00002 2.09501 A66 2.10218 -0.00002 0.00012 -0.00015 -0.00003 2.10215 A67 2.13567 0.00001 -0.00010 0.00014 0.00004 2.13571 A68 2.04533 0.00000 -0.00003 0.00001 -0.00002 2.04531 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08921 0.00001 0.00010 -0.00004 0.00006 2.08927 A71 2.10429 -0.00000 -0.00011 0.00004 -0.00006 2.10422 A72 2.07006 -0.00000 -0.00004 0.00002 -0.00002 2.07004 A73 2.07435 -0.00001 0.00002 -0.00003 -0.00001 2.07434 A74 2.13878 0.00001 0.00002 0.00001 0.00003 2.13881 A75 2.06378 -0.00001 -0.00001 -0.00002 -0.00003 2.06375 A76 2.09751 0.00000 0.00004 -0.00001 0.00003 2.09754 A77 2.12188 0.00000 -0.00002 0.00002 -0.00000 2.12188 A78 2.07746 0.00000 -0.00002 0.00003 0.00001 2.07747 A79 2.12284 -0.00000 -0.00001 0.00000 -0.00001 2.12283 A80 2.08288 -0.00000 0.00003 -0.00004 -0.00000 2.08288 A81 2.07504 0.00001 -0.00004 0.00007 0.00003 2.07507 A82 2.05659 -0.00000 0.00000 -0.00004 -0.00003 2.05656 A83 2.15134 -0.00001 0.00004 -0.00004 -0.00000 2.15134 A84 3.14036 -0.00001 0.00020 -0.00019 0.00001 3.14037 A85 3.14305 -0.00001 -0.00008 -0.00032 -0.00039 3.14266 D1 0.00006 -0.00000 0.00008 -0.00005 0.00003 0.00009 D2 3.13501 -0.00000 0.00014 -0.00013 0.00001 3.13502 D3 0.00568 0.00000 -0.00013 0.00005 -0.00008 0.00560 D4 -3.11514 -0.00000 -0.00028 -0.00000 -0.00029 -3.11543 D5 1.20472 -0.00001 -0.00056 0.00003 -0.00053 1.20419 D6 -0.89323 -0.00000 -0.00056 0.00005 -0.00051 -0.89374 D7 -2.97377 0.00001 -0.00051 0.00005 -0.00046 -2.97422 D8 0.00635 -0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07682 -0.00000 -0.00012 -0.00001 -0.00013 3.07670 D10 -0.00837 -0.00000 -0.00001 -0.00006 -0.00007 -0.00844 D11 -3.13943 0.00000 0.00003 0.00007 0.00010 -3.13933 D12 -3.07280 0.00000 0.00014 -0.00005 0.00009 -3.07271 D13 0.07933 0.00001 0.00018 0.00009 0.00026 0.07959 D14 -1.37527 0.00001 -0.00068 -0.00007 -0.00075 -1.37602 D15 2.77037 -0.00001 -0.00085 -0.00014 -0.00099 2.76939 D16 0.72160 -0.00001 -0.00066 -0.00024 -0.00089 0.72071 D17 1.68094 0.00001 -0.00083 -0.00009 -0.00092 1.68002 D18 -0.45661 -0.00001 -0.00100 -0.00016 -0.00115 -0.45776 D19 -2.50538 -0.00001 -0.00080 -0.00026 -0.00106 -2.50644 D20 -0.00254 0.00000 0.00001 0.00006 0.00007 -0.00247 D21 3.13094 -0.00000 0.00005 -0.00010 -0.00005 3.13089 D22 -0.00224 -0.00000 -0.00002 -0.00009 -0.00011 -0.00235 D23 -3.13557 0.00000 -0.00006 0.00007 0.00001 -3.13556 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-3.06603 D42 -3.07760 0.00002 -0.00002 0.00006 0.00004 -3.07756 D43 -0.95240 0.00001 0.00003 0.00007 0.00009 -0.95231 D44 1.11014 0.00001 -0.00012 0.00013 0.00002 1.11015 D45 1.08053 -0.00001 -0.00006 -0.00015 -0.00021 1.08032 D46 -3.07746 -0.00001 -0.00001 -0.00015 -0.00016 -3.07761 D47 -1.01492 -0.00001 -0.00015 -0.00008 -0.00024 -1.01515 D48 0.07634 -0.00001 -0.00025 -0.00002 -0.00026 0.07607 D49 -3.06997 -0.00001 -0.00026 -0.00004 -0.00030 -3.07027 D50 2.16705 -0.00001 -0.00017 -0.00014 -0.00030 2.16675 D51 -0.97926 -0.00001 -0.00018 -0.00016 -0.00034 -0.97960 D52 -2.01347 -0.00000 -0.00009 0.00000 -0.00009 -2.01356 D53 1.12340 -0.00000 -0.00011 -0.00002 -0.00012 1.12328 D54 1.01692 -0.00000 0.00080 -0.00018 0.00062 1.01755 D55 3.11245 -0.00000 0.00087 -0.00021 0.00066 3.11311 D56 -1.07347 -0.00000 0.00065 -0.00009 0.00056 -1.07292 D57 -1.10889 0.00000 0.00103 -0.00038 0.00065 -1.10824 D58 0.98663 0.00000 0.00110 -0.00042 0.00069 0.98732 D59 3.08389 0.00000 0.00088 -0.00030 0.00058 3.08448 D60 3.09246 0.00000 0.00092 -0.00026 0.00066 3.09312 D61 -1.09520 0.00000 0.00099 -0.00029 0.00070 -1.09450 D62 1.00206 0.00000 0.00077 -0.00017 0.00060 1.00266 D63 2.29555 0.00000 -0.00010 0.00018 0.00008 2.29563 D64 -0.85331 0.00000 -0.00004 0.00010 0.00006 -0.85326 D65 -1.84838 0.00001 -0.00014 0.00023 0.00008 -1.84830 D66 1.28594 0.00001 -0.00008 0.00015 0.00006 1.28600 D67 0.24351 0.00000 -0.00000 0.00011 0.00011 0.24362 D68 -2.90535 0.00001 0.00006 0.00003 0.00009 -2.90526 D69 -0.01020 -0.00000 0.00015 -0.00003 0.00011 -0.01009 D70 -3.14130 -0.00000 -0.00002 0.00001 -0.00001 -3.14131 D71 3.10853 0.00000 0.00032 0.00002 0.00034 3.10886 D72 -0.02257 0.00000 0.00015 0.00007 0.00022 -0.02235 D73 2.91407 0.00001 0.00193 0.00030 0.00223 2.91630 D74 -0.22731 0.00001 0.00196 0.00028 0.00223 -0.22508 D75 -0.23854 0.00001 0.00210 0.00026 0.00236 -0.23618 D76 2.90327 0.00001 0.00213 0.00023 0.00236 2.90562 D77 3.13370 0.00000 0.00012 0.00000 0.00012 3.13382 D78 -0.02482 0.00000 0.00030 -0.00003 0.00027 -0.02454 D79 -0.00811 0.00000 0.00010 0.00003 0.00013 -0.00798 D80 3.11657 0.00000 0.00027 -0.00000 0.00027 3.11684 D81 -3.13676 -0.00000 -0.00009 -0.00000 -0.00009 -3.13685 D82 -0.00238 -0.00000 -0.00006 -0.00001 -0.00007 -0.00245 D83 0.00504 -0.00000 -0.00006 -0.00003 -0.00009 0.00495 D84 3.13942 -0.00000 -0.00004 -0.00004 -0.00007 3.13935 D85 0.00548 -0.00000 -0.00005 -0.00002 -0.00007 0.00541 D86 3.13858 -0.00000 0.00001 -0.00000 0.00001 3.13858 D87 -3.11938 -0.00000 -0.00023 0.00001 -0.00022 -3.11960 D88 0.01372 -0.00000 -0.00017 0.00002 -0.00014 0.01358 D89 3.13944 0.00000 -0.00006 0.00007 0.00001 3.13946 D90 0.00029 0.00000 -0.00003 0.00002 -0.00001 0.00027 D91 0.00630 0.00000 -0.00012 0.00006 -0.00006 0.00623 D92 -3.13286 -0.00000 -0.00009 -0.00000 -0.00009 -3.13295 D93 3.14072 -0.00000 0.00010 -0.00008 0.00002 3.14074 D94 0.00164 -0.00000 0.00006 -0.00005 0.00002 0.00165 D95 -0.00331 0.00000 0.00007 -0.00002 0.00005 -0.00326 D96 3.14079 0.00000 0.00004 0.00001 0.00004 3.14084 D97 0.00060 -0.00000 -0.00002 0.00002 0.00000 0.00060 D98 -3.13372 -0.00000 -0.00005 0.00003 -0.00001 -3.13374 D99 3.13967 -0.00000 0.00001 -0.00000 0.00001 3.13968 D100 0.00535 -0.00000 -0.00001 0.00001 -0.00001 0.00534 D101 3.13401 -0.00000 -0.00001 -0.00002 -0.00004 3.13397 D102 -0.01314 -0.00000 0.00017 -0.00014 0.00003 -0.01310 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13294 0.00000 0.00019 -0.00012 0.00007 3.13301 D105 0.03003 -0.00000 0.00003 0.00016 0.00019 0.03022 D106 -3.13438 0.00000 0.00012 -0.00003 0.00009 -3.13429 D107 -3.11613 -0.00000 0.00001 0.00014 0.00015 -3.11598 D108 0.00264 -0.00000 0.00010 -0.00005 0.00006 0.00270 D109 -3.14050 -0.00000 -0.00004 -0.00000 -0.00004 -3.14054 D110 -0.00071 -0.00000 -0.00014 0.00008 -0.00006 -0.00077 D111 0.00669 0.00000 -0.00023 0.00012 -0.00011 0.00658 D112 -3.13670 0.00000 -0.00034 0.00020 -0.00013 -3.13683 D113 -3.13833 -0.00000 0.00007 -0.00003 0.00005 -3.13828 D114 -0.00320 0.00000 0.00002 0.00001 0.00003 -0.00317 D115 0.00506 0.00000 0.00018 -0.00011 0.00007 0.00513 D116 3.14020 0.00000 0.00012 -0.00007 0.00005 3.14024 D117 -0.00543 0.00000 -0.00008 0.00006 -0.00001 -0.00544 D118 3.13204 0.00000 -0.00006 0.00002 -0.00004 3.13200 D119 -3.14047 0.00000 -0.00002 0.00002 0.00001 -3.14046 D120 -0.00299 0.00000 -0.00000 -0.00002 -0.00003 -0.00302 D121 3.12069 0.00000 0.00002 -0.00017 -0.00015 3.12054 D122 0.00169 -0.00000 -0.00006 0.00002 -0.00005 0.00164 D123 -0.01688 0.00000 0.00001 -0.00013 -0.00011 -0.01700 D124 -3.13589 -0.00000 -0.00008 0.00006 -0.00002 -3.13590 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.009100 0.000006 NO RMS Displacement 0.001588 0.000004 NO Predicted change in Energy=-1.035488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899851 8.093413 6.695266 2 9 0 -1.722090 11.016978 3.033442 3 9 0 2.313136 9.209748 -0.084923 4 8 0 1.182667 8.320722 4.471669 5 7 0 1.080252 11.280057 4.988563 6 7 0 2.355193 11.069410 5.373248 7 7 0 2.178573 13.008179 4.224268 8 7 0 -0.474550 7.322579 6.509478 9 7 0 3.564018 4.008726 12.040650 10 6 0 2.969698 12.132457 4.892611 11 6 0 0.996929 12.432987 4.302493 12 6 0 0.044690 10.309908 5.235802 13 6 0 0.064581 9.133009 4.230987 14 6 0 -1.252099 8.309335 4.388520 15 6 0 -1.245702 7.079111 3.480614 16 6 0 -1.420531 7.886015 5.816885 17 6 0 -2.168645 7.371269 8.065650 18 6 0 -0.873839 7.027364 7.792933 19 6 0 2.813110 4.521983 11.322388 20 6 0 0.071423 6.388142 8.713544 21 6 0 -0.190568 6.312286 10.084972 22 6 0 0.702139 5.699908 10.942731 23 6 0 1.886484 5.153518 10.438773 24 6 0 2.161974 5.229388 9.071231 25 6 0 1.259802 5.841443 8.221148 26 6 0 0.184284 9.635143 2.804625 27 6 0 1.217868 9.192314 1.985967 28 6 0 1.307670 9.652727 0.685410 29 6 0 0.401482 10.548552 0.149422 30 6 0 -0.631075 11.001535 0.958456 31 6 0 -0.717512 10.539036 2.255953 32 1 0 4.026374 12.284557 5.036107 33 1 0 0.067823 12.801084 3.900073 34 1 0 1.026845 7.880557 5.322878 35 1 0 -2.083831 8.959514 4.117290 36 1 0 -2.726420 7.224369 8.974072 37 1 0 -1.092558 6.748684 10.490361 38 1 0 0.494582 5.647383 12.001529 39 1 0 3.077777 4.807363 8.683624 40 1 0 1.465805 5.895598 7.162600 41 1 0 1.945163 8.496758 2.372728 42 1 0 0.508744 10.883959 -0.871157 43 1 0 -1.364080 11.708240 0.598675 44 1 0 -0.910542 10.826855 5.198732 45 1 0 0.190956 9.913670 6.237989 46 1 0 -0.388252 6.451769 3.715698 47 1 0 -2.155384 6.497759 3.620196 48 1 0 -1.181869 7.377652 2.435785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831491 0.000000 3 F 8.625103 5.410483 0.000000 4 O 4.654353 4.216148 4.778166 0.000000 5 N 5.376686 3.427073 5.616622 3.005883 0.000000 6 N 6.182215 4.701242 5.766432 3.121370 1.348269 7 N 7.486732 4.538515 5.745895 4.798468 2.185604 8 N 2.551624 5.223769 7.403967 2.809861 4.515774 9 N 9.329491 12.577294 13.253108 9.030704 10.429443 10 C 7.349493 5.168528 5.809402 4.230839 2.075043 11 C 6.304138 3.317927 5.600990 4.119933 1.344203 12 C 3.963989 2.910644 5.887811 2.415730 1.440383 13 C 3.992654 2.859309 4.867132 1.402802 2.493055 14 C 2.843024 3.064059 5.790798 2.436212 3.824277 15 C 3.754864 3.991705 5.469735 2.901855 5.033083 16 C 1.732904 4.200169 7.108015 2.962298 4.296458 17 C 1.712923 6.230066 9.481467 5.004942 5.941584 18 C 2.538909 6.268119 8.773838 4.114947 5.456039 19 C 8.173328 11.465584 12.343090 8.001319 9.422934 20 C 3.976162 7.543631 9.507879 4.791996 6.230894 21 C 4.690707 8.614160 10.866950 6.117904 7.229600 22 C 6.061696 9.833869 11.684325 6.998158 8.169036 23 C 6.750246 10.111423 11.286417 6.792117 8.239494 24 C 6.282508 9.221553 9.985052 5.627730 7.378949 25 C 4.970151 7.911393 9.024733 4.495705 6.329326 26 C 5.198645 2.365605 3.614202 2.345956 2.877166 27 C 6.351432 3.615239 2.342756 2.634318 3.659670 28 C 7.500204 4.068646 1.341866 4.015673 4.606197 29 C 7.731402 3.612001 2.345578 4.924967 4.940963 30 C 6.820228 2.344380 3.601044 4.776933 4.387252 31 C 5.518259 1.357238 4.053583 3.666196 3.353836 32 H 8.263842 6.217898 6.214064 4.910932 3.113024 33 H 6.227548 2.671680 5.815438 4.652230 2.126815 34 H 4.165057 4.757657 5.715384 0.970866 3.416316 35 H 2.839363 2.353453 6.087243 3.347185 4.019384 36 H 2.445051 7.119245 10.554821 6.062555 6.842780 37 H 4.413315 8.615119 11.379465 6.623639 7.451457 38 H 6.757342 10.685166 12.731062 8.019912 9.013974 39 H 7.105190 9.670709 9.841398 5.803077 7.716175 40 H 4.909963 7.310345 8.014247 3.633524 5.819577 41 H 6.505473 4.498532 2.585307 2.240076 3.916301 42 H 8.755366 4.498912 2.583985 5.964072 5.900834 43 H 7.252171 2.556189 4.497964 5.741192 5.042738 44 H 3.697116 2.320181 6.397199 3.345272 2.052516 45 H 3.616009 3.891806 6.706592 2.576987 2.054002 46 H 4.228588 4.804762 5.417441 2.555829 5.204714 47 H 3.543501 4.577703 6.407064 3.897536 5.933982 48 H 4.648328 3.727429 4.682479 3.259637 5.182917 6 7 8 9 10 6 N 0.000000 7 N 2.260569 0.000000 8 N 4.830859 6.677371 0.000000 9 N 9.786152 12.000227 7.608253 0.000000 10 C 1.318597 1.356263 6.132865 10.837098 0.000000 11 C 2.202439 1.316529 5.757803 11.723361 2.080955 12 C 2.436013 3.585711 3.288768 9.919502 3.463400 13 C 3.209566 4.414289 2.959702 9.974727 4.227782 14 C 4.647608 5.820277 2.465103 10.012259 5.717862 15 C 5.698333 6.887128 3.134960 10.287609 6.730502 16 C 4.958519 6.459609 1.300779 8.866473 6.177432 17 C 6.433536 8.088837 2.300869 7.744078 7.690232 18 C 5.711363 7.604127 1.376169 6.844695 7.017594 19 C 8.858372 11.081582 6.466541 1.158964 9.964229 20 C 6.187685 8.271552 2.455436 5.378613 7.483093 21 C 7.163203 9.208456 3.726324 4.819542 8.415598 22 C 7.910960 10.036355 4.865325 3.500839 9.117207 23 C 7.802372 10.020034 5.071357 2.586635 8.979914 24 C 6.915075 9.165310 4.230281 3.503313 8.109602 25 C 6.053268 8.257197 2.851588 4.822537 7.319820 26 C 3.656199 4.167727 4.416781 11.330637 4.284250 27 C 4.036170 4.527005 5.179029 11.552951 4.490204 28 C 5.008006 4.953892 6.521171 12.879726 5.158676 29 C 5.601485 5.080570 7.185029 13.934571 5.621595 30 C 5.330365 4.752502 6.661311 13.759114 5.451801 31 C 4.409120 4.284651 5.338268 12.518656 4.804838 32 H 2.093583 2.144080 6.859326 10.852040 1.077167 33 H 3.225058 2.145520 6.092386 12.481904 3.138960 34 H 3.454826 5.368978 1.993375 8.158234 4.694514 35 H 5.072871 5.879729 3.315404 10.917332 6.017212 36 H 7.319362 8.948299 3.339878 7.701550 8.555315 37 H 7.532629 9.441689 4.069240 5.620895 8.764801 38 H 8.763240 10.839877 5.823068 3.479679 9.935749 39 H 7.119969 9.378050 4.865414 3.484806 8.248665 40 H 5.546271 7.728560 2.495560 5.635438 6.805362 41 H 3.973635 4.882172 4.934207 10.781087 4.540682 42 H 6.514320 5.767495 8.253731 14.943839 6.390311 43 H 6.085855 5.233083 7.413695 14.645391 6.115511 44 H 3.279377 3.905175 3.766708 10.645206 4.105432 45 H 2.601430 4.193051 2.688932 8.939619 3.801903 46 H 5.621083 7.059302 2.927621 9.533820 6.703072 47 H 6.657214 7.844340 3.442889 10.479070 7.722392 48 H 5.896488 6.796623 4.135010 11.230607 6.773454 11 12 13 14 15 11 C 0.000000 12 C 2.507048 0.000000 13 C 3.429904 1.547624 0.000000 14 C 4.697875 2.530186 1.561058 0.000000 15 C 5.862497 3.896646 2.549196 1.528983 0.000000 16 C 5.367723 2.891330 2.505120 1.499265 2.477867 17 C 7.057138 4.641389 4.774481 3.904012 4.686122 18 C 6.701023 4.261187 4.242857 3.657398 4.328633 19 C 10.731328 8.843684 8.894039 8.885296 9.192730 20 C 7.540164 5.241722 5.256202 4.914115 5.440203 21 C 8.503539 6.288941 6.503131 6.128998 6.731929 22 C 9.461184 7.365689 7.565723 7.320235 7.834506 23 C 9.562212 7.553242 7.595543 7.511021 7.869846 24 C 8.717225 6.708583 6.562413 6.562754 6.803582 25 C 7.672901 5.509625 5.308893 5.204726 5.502911 26 C 3.275963 2.526938 1.516897 2.515887 3.005849 27 C 3.989620 3.631362 2.524619 3.557056 3.573342 28 C 4.572712 4.767921 3.792954 4.697887 4.577814 29 C 4.599311 5.104460 4.333179 5.071329 5.084002 30 C 3.985228 4.385282 3.832074 4.404424 4.703664 31 C 3.273329 3.084307 2.547419 3.131324 3.708081 32 H 3.120537 4.448923 5.126039 6.639581 7.570404 33 H 1.077346 2.826776 3.682972 4.707078 5.885769 34 H 4.665479 2.621823 1.920108 2.500093 3.033270 35 H 4.646547 2.757759 2.158402 1.089989 2.154932 36 H 7.925697 5.583392 5.824899 4.937414 5.691371 37 H 8.658346 6.448724 6.797333 6.300281 7.019202 38 H 10.274820 8.229010 8.527357 8.251957 8.813878 39 H 9.037388 7.166945 6.900474 7.032749 7.136150 40 H 7.151049 5.021777 4.586786 4.572598 4.723346 41 H 4.485202 3.885421 2.719288 3.784313 3.663162 42 H 5.422589 6.151409 5.412484 6.115020 6.040933 43 H 4.451729 5.044097 4.676171 5.091956 5.454212 44 H 2.649783 1.086773 2.180942 2.666647 4.136405 45 H 3.277605 1.087555 2.157187 2.841977 4.207354 46 H 6.167497 4.169340 2.767604 2.156264 1.088138 47 H 6.754965 4.688603 3.499408 2.165192 1.088565 48 H 5.812760 4.235879 2.803153 2.164749 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425197 0.000000 18 C 2.222818 1.367175 0.000000 19 C 7.716929 6.598686 5.685734 0.000000 20 C 3.586109 2.530654 1.466168 4.219652 0.000000 21 C 4.712324 3.018591 2.496324 3.709240 1.398288 22 C 5.963144 4.394593 3.763917 2.447007 2.416764 23 C 6.305928 5.195594 4.258068 1.427672 2.791981 24 C 5.521120 4.934886 3.752721 2.447879 2.416827 25 C 4.140645 3.757499 2.478346 3.710988 1.397705 26 C 3.835179 6.191913 5.727422 10.276547 6.743225 27 C 4.831511 7.193554 6.540880 10.560566 7.378211 28 C 6.074240 8.470996 7.884695 11.905301 8.754242 29 C 6.521424 8.908836 8.511667 12.921713 9.526916 30 C 5.825293 8.127433 7.909681 12.698744 9.050872 31 C 4.495887 6.774446 6.558539 11.439863 7.717047 32 H 7.044541 8.467395 7.697419 10.062151 7.995804 33 H 5.481539 7.199771 7.026872 11.452985 8.018437 34 H 2.496742 4.241854 3.231364 7.103864 3.825800 35 H 2.116835 4.256673 4.325233 9.776766 5.690573 36 H 3.480079 1.076068 2.205891 6.595746 2.931735 37 H 4.821044 2.724848 2.720591 4.572166 2.154512 38 H 6.850471 5.055265 4.635645 2.665207 3.396857 39 H 6.158820 5.872006 4.619199 2.667314 3.396752 40 H 3.755481 4.025212 2.674350 4.583218 2.142971 41 H 4.854185 7.113332 6.283670 9.831001 6.939964 42 H 7.578897 9.968647 9.583910 13.945157 10.595759 43 H 6.468563 8.672506 8.596993 13.567948 9.808935 44 H 3.048071 4.662951 4.600800 9.545478 5.746331 45 H 2.624043 3.920697 3.447087 7.861113 4.309525 46 H 2.745478 4.789297 4.146198 8.475525 5.019344 47 H 2.700502 4.530481 4.397110 9.376214 5.559935 48 H 3.427423 5.715693 5.377418 10.153148 6.477663 21 22 23 24 25 21 C 0.000000 22 C 1.381190 0.000000 23 C 2.404592 1.398280 0.000000 24 C 2.781149 2.419715 1.397076 0.000000 25 C 2.408134 2.781733 2.404960 1.382449 0.000000 26 C 8.011576 9.054448 9.014580 7.911528 6.699823 27 C 8.710461 9.627383 9.391956 8.172948 7.078670 28 C 10.087370 11.009273 10.756672 9.519336 8.444852 29 C 10.817191 11.836185 11.712487 10.535251 9.383302 30 C 10.270170 11.382902 11.419886 10.340982 9.107615 31 C 8.912722 10.044535 10.136229 9.106690 7.846063 32 H 8.884911 9.449674 9.198893 8.338681 7.701436 33 H 8.967956 10.021381 10.224841 9.405153 8.278230 34 H 5.159371 6.036838 5.860725 4.729414 3.551369 35 H 6.797462 8.060602 8.379150 7.515466 6.143606 36 H 2.914882 4.237289 5.264280 5.280698 4.285947 37 H 1.080911 2.127324 3.379631 3.861886 3.392051 38 H 2.141196 1.080228 2.150233 3.397288 3.861931 39 H 3.861431 3.397625 2.149313 1.080296 2.142018 40 H 3.384887 3.861460 3.385404 2.138073 1.079765 41 H 8.295297 9.100133 8.731653 7.456047 6.459445 42 H 11.892266 12.902703 12.753456 11.556748 10.424062 43 H 10.976487 12.139556 12.262058 11.233555 9.970264 44 H 6.691414 7.866374 8.213898 7.467812 6.220910 45 H 5.283446 6.336537 6.571183 5.818476 4.653857 46 H 6.373867 7.347398 7.215234 6.056368 4.836078 47 H 6.759307 7.900730 8.039694 7.068389 5.767409 48 H 7.786381 8.873130 8.854906 7.734691 6.464682 26 27 28 29 30 26 C 0.000000 27 C 1.390896 0.000000 28 C 2.398620 1.382568 0.000000 29 C 2.816308 2.424617 1.382375 0.000000 30 C 2.437248 2.783460 2.377513 1.387769 0.000000 31 C 1.389712 2.373235 2.711736 2.385312 1.380172 32 H 5.173061 5.172333 5.765973 6.327183 6.321805 33 H 3.352126 4.243774 4.667272 4.387780 3.518515 34 H 3.182779 3.590567 4.972481 5.854394 5.615816 35 H 2.706272 3.936743 4.874487 4.944269 4.032193 36 H 7.235061 8.262192 9.532719 9.935211 9.105358 37 H 8.308581 9.145169 10.503886 11.117831 10.447819 38 H 10.029036 10.648998 12.031561 12.825856 12.324103 39 H 8.138944 8.218618 9.517472 10.628096 10.573627 40 H 5.883744 6.142258 7.489661 8.483362 8.304150 41 H 2.140829 1.078119 2.142360 3.396455 3.861486 42 H 3.895663 3.395244 2.139419 1.079623 2.158818 43 H 3.400202 3.862760 3.372077 2.159609 1.079893 44 H 2.889736 4.186133 5.164215 5.224404 4.253065 45 H 3.444650 4.433350 5.669769 6.125198 5.452766 46 H 3.360316 3.616929 4.722810 5.488683 5.325572 47 H 3.997798 4.616293 5.528068 5.915468 5.449071 48 H 2.664336 3.042051 3.799683 4.217709 3.952013 31 32 33 34 35 31 C 0.000000 32 H 5.768929 0.000000 33 H 2.904606 4.150602 0.000000 34 H 4.417728 5.336161 5.211111 0.000000 35 H 2.797551 7.016746 4.408453 3.506265 0.000000 36 H 7.756020 9.311997 8.040709 5.277196 5.197306 37 H 9.072646 9.305817 9.022744 5.698761 6.818096 38 H 10.971495 10.249036 10.816245 7.062206 8.931946 39 H 9.411230 8.373330 9.789880 4.994543 8.045742 40 H 7.099547 7.203976 7.764287 2.741774 5.591190 41 H 3.357733 5.076657 4.938057 3.150618 4.414796 42 H 3.376610 7.016493 5.160855 6.903255 5.942183 43 H 2.128769 7.005707 3.760835 6.533435 4.522630 44 H 2.963115 5.150192 2.557596 3.528392 2.456234 45 H 4.131949 4.666482 3.717280 2.381110 3.253065 46 H 4.352588 7.433291 6.368343 2.574289 3.053695 47 H 4.501174 8.585218 6.689760 3.864951 2.512462 48 H 3.200363 7.613487 5.754953 3.669692 2.478564 36 37 38 39 40 36 H 0.000000 37 H 2.279235 0.000000 38 H 4.693318 2.452653 0.000000 39 H 6.294043 4.942137 4.288009 0.000000 40 H 4.756239 4.283336 4.941672 2.469054 0.000000 41 H 8.186598 8.841915 10.145784 7.397423 5.471625 42 H 10.990333 12.196260 13.897050 11.611150 9.504787 43 H 9.597309 11.068711 13.046597 11.520356 9.213043 44 H 5.525261 6.683258 8.664834 8.017820 5.815590 45 H 4.819707 5.454100 7.177172 6.355253 4.315674 46 H 5.806414 6.817644 8.371466 6.276760 3.953225 47 H 5.433050 6.956417 8.831320 7.475408 5.101396 48 H 6.719994 8.079589 9.864470 7.986643 5.616888 41 42 43 44 45 41 H 0.000000 42 H 4.276076 0.000000 43 H 4.940847 2.519388 0.000000 44 H 4.644427 6.233875 4.705642 0.000000 45 H 4.474943 7.182090 6.118862 1.768405 0.000000 46 H 3.380883 6.441130 6.188583 4.649038 4.322290 47 H 4.729340 6.819720 6.074938 4.773100 4.901694 48 H 3.321852 5.107664 4.707672 4.427696 4.772084 46 47 48 46 H 0.000000 47 H 1.770309 0.000000 48 H 1.767842 1.767702 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393108 0.0703383 0.0656662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8859615618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8461322073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.001167 -0.000274 0.000506 Rot= 1.000000 0.000014 -0.000023 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3100 1489. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026314 A.U. after 7 cycles NFock= 7 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 0.000001958 0.000006400 -0.000001155 2 9 -0.000001645 -0.000002860 0.000012894 3 9 -0.000001417 0.000000620 -0.000001364 4 8 0.000020518 -0.000007787 0.000018981 5 7 -0.000021028 0.000000324 0.000005371 6 7 0.000008583 0.000000379 0.000003433 7 7 0.000010465 -0.000020597 0.000001583 8 7 -0.000018675 0.000014375 -0.000001796 9 7 -0.000024572 0.000000657 -0.000013292 10 6 0.000004601 0.000021065 -0.000001310 11 6 -0.000002264 -0.000016690 0.000006913 12 6 0.000002226 -0.000013568 -0.000012513 13 6 -0.000035399 0.000007897 -0.000007527 14 6 0.000044278 0.000020114 0.000003396 15 6 -0.000015177 -0.000001222 0.000002795 16 6 -0.000000394 -0.000018655 0.000005239 17 6 -0.000002487 -0.000005639 -0.000005760 18 6 0.000007271 -0.000002628 0.000006668 19 6 0.000035981 -0.000007749 0.000015955 20 6 0.000004995 -0.000000023 -0.000004726 21 6 0.000007269 -0.000009989 -0.000006991 22 6 -0.000003724 0.000002835 -0.000022107 23 6 -0.000010430 -0.000005632 0.000002565 24 6 -0.000018056 0.000004311 0.000004376 25 6 -0.000006715 0.000005659 0.000005910 26 6 -0.000002558 -0.000000837 -0.000011198 27 6 0.000004643 -0.000011762 0.000005504 28 6 -0.000013792 0.000011641 0.000000296 29 6 0.000019646 -0.000007117 -0.000009626 30 6 0.000002148 -0.000005157 0.000011932 31 6 -0.000001893 0.000009540 -0.000007552 32 1 0.000003904 -0.000000729 0.000000789 33 1 0.000007394 0.000011778 -0.000000264 34 1 -0.000000370 -0.000001977 -0.000003748 35 1 -0.000004722 0.000017731 -0.000004378 36 1 -0.000001197 0.000003262 -0.000000638 37 1 -0.000003821 0.000000391 0.000002112 38 1 0.000001191 -0.000003528 0.000002340 39 1 0.000000694 -0.000003659 0.000001129 40 1 0.000000025 -0.000001921 -0.000001585 41 1 -0.000002069 0.000007464 0.000000285 42 1 0.000001682 0.000000845 0.000003263 43 1 -0.000000956 0.000003416 0.000002233 44 1 -0.000008659 0.000011403 -0.000004060 45 1 0.000010906 -0.000010822 -0.000002802 46 1 0.000001964 0.000003780 -0.000000490 47 1 -0.000001629 -0.000003500 0.000000227 48 1 0.000001310 -0.000001840 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044278 RMS 0.000010183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029365 RMS 0.000006311 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= -1.34D-07 DEPred=-1.04D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.98D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00337 0.00419 0.00612 0.00812 Eigenvalues --- 0.01108 0.01213 0.01384 0.01689 0.01760 Eigenvalues --- 0.01845 0.01890 0.01912 0.02005 0.02110 Eigenvalues --- 0.02127 0.02185 0.02191 0.02218 0.02227 Eigenvalues --- 0.02229 0.02256 0.02256 0.02261 0.02279 Eigenvalues --- 0.02281 0.02299 0.02310 0.02320 0.02322 Eigenvalues --- 0.02336 0.02390 0.02463 0.02544 0.02596 Eigenvalues --- 0.03523 0.03958 0.04594 0.04997 0.05316 Eigenvalues --- 0.05512 0.05683 0.05716 0.05947 0.06382 Eigenvalues --- 0.07288 0.08155 0.08227 0.09705 0.12807 Eigenvalues --- 0.15715 0.15866 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16017 0.16155 0.16273 0.16416 0.17703 Eigenvalues --- 0.19122 0.19673 0.21837 0.22052 0.22380 Eigenvalues --- 0.22698 0.23019 0.23447 0.23539 0.23963 Eigenvalues --- 0.24375 0.24639 0.24864 0.24961 0.24993 Eigenvalues --- 0.25123 0.25186 0.25872 0.26394 0.27064 Eigenvalues --- 0.29493 0.29923 0.30512 0.30938 0.31181 Eigenvalues --- 0.32144 0.33620 0.34773 0.34978 0.35013 Eigenvalues --- 0.35075 0.35148 0.35435 0.35842 0.35949 Eigenvalues --- 0.35971 0.35984 0.36005 0.36015 0.36075 Eigenvalues --- 0.36336 0.36344 0.36456 0.36518 0.38138 Eigenvalues --- 0.39301 0.39972 0.41770 0.42200 0.42915 Eigenvalues --- 0.43662 0.44352 0.45523 0.46117 0.47209 Eigenvalues --- 0.47303 0.47643 0.47778 0.47994 0.48359 Eigenvalues --- 0.48824 0.49541 0.49751 0.50135 0.52988 Eigenvalues --- 0.53556 0.54318 0.55092 0.56499 0.60374 Eigenvalues --- 0.64486 0.71205 1.30068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.14326044D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40693 -0.04540 -0.43353 -0.02169 0.09370 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131611 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00005 -0.00002 0.00003 3.27474 R2 3.23696 0.00000 -0.00003 0.00001 -0.00002 3.23694 R3 2.56481 0.00001 -0.00003 0.00001 -0.00002 2.56479 R4 2.53576 -0.00000 0.00003 -0.00000 0.00003 2.53579 R5 2.65091 0.00002 0.00000 0.00005 0.00006 2.65097 R6 1.83467 -0.00000 -0.00001 0.00000 -0.00001 1.83466 R7 2.54786 0.00002 0.00000 0.00001 0.00002 2.54788 R8 2.54018 -0.00001 -0.00003 0.00000 -0.00002 2.54015 R9 2.72193 -0.00000 0.00005 -0.00003 0.00003 2.72195 R10 2.49179 0.00001 -0.00002 0.00001 -0.00001 2.49178 R11 2.56297 -0.00002 0.00004 -0.00003 0.00000 2.56297 R12 2.48788 0.00000 0.00002 -0.00001 0.00001 2.48788 R13 2.45812 -0.00002 -0.00002 -0.00002 -0.00004 2.45807 R14 2.60058 -0.00001 0.00003 -0.00002 0.00001 2.60060 R15 2.19012 -0.00002 0.00001 -0.00002 -0.00001 2.19012 R16 2.03555 0.00000 -0.00000 0.00000 -0.00000 2.03555 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92459 -0.00002 0.00000 -0.00006 -0.00006 2.92453 R19 2.05370 0.00001 -0.00000 0.00002 0.00002 2.05373 R20 2.05518 0.00000 -0.00001 0.00001 -0.00000 2.05518 R21 2.94997 -0.00003 0.00007 -0.00011 -0.00004 2.94994 R22 2.86652 -0.00000 -0.00005 0.00001 -0.00004 2.86648 R23 2.88936 0.00000 -0.00004 0.00002 -0.00002 2.88934 R24 2.83320 0.00000 -0.00001 0.00001 -0.00000 2.83320 R25 2.05978 0.00001 -0.00002 0.00004 0.00002 2.05980 R26 2.05628 0.00000 -0.00002 0.00001 -0.00001 2.05628 R27 2.05709 0.00000 0.00001 -0.00000 0.00001 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58359 0.00000 0.00000 0.00001 0.00001 2.58360 R30 2.03347 -0.00000 -0.00001 0.00000 -0.00001 2.03347 R31 2.77066 -0.00000 0.00002 -0.00001 0.00001 2.77066 R32 2.69791 0.00001 -0.00000 0.00002 0.00002 2.69793 R33 2.64238 -0.00001 0.00000 -0.00000 -0.00000 2.64238 R34 2.64128 -0.00001 -0.00001 -0.00000 -0.00001 2.64127 R35 2.61007 -0.00001 0.00002 -0.00002 -0.00000 2.61007 R36 2.04263 0.00000 -0.00001 0.00001 -0.00000 2.04262 R37 2.64237 -0.00001 -0.00002 0.00000 -0.00002 2.64235 R38 2.04134 0.00000 -0.00001 0.00001 -0.00000 2.04134 R39 2.64009 -0.00001 -0.00001 -0.00000 -0.00002 2.64007 R40 2.61245 -0.00000 0.00002 -0.00001 0.00000 2.61245 R41 2.04146 0.00000 -0.00001 0.00001 -0.00000 2.04146 R42 2.04046 0.00000 -0.00001 0.00000 -0.00001 2.04045 R43 2.62841 -0.00000 0.00001 -0.00001 0.00001 2.62842 R44 2.62618 -0.00001 -0.00001 -0.00001 -0.00002 2.62616 R45 2.61267 0.00000 -0.00003 0.00002 -0.00002 2.61266 R46 2.03735 -0.00001 0.00001 -0.00002 -0.00001 2.03734 R47 2.61231 -0.00001 0.00002 -0.00002 -0.00000 2.61231 R48 2.62250 0.00001 -0.00002 0.00002 0.00000 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D114 -0.00317 -0.00000 0.00002 -0.00000 0.00001 -0.00316 D115 0.00513 -0.00000 0.00007 -0.00005 0.00002 0.00515 D116 3.14024 -0.00000 0.00004 -0.00002 0.00002 3.14027 D117 -0.00544 0.00000 -0.00002 0.00003 0.00000 -0.00544 D118 3.13200 0.00000 -0.00004 0.00004 -0.00000 3.13200 D119 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D120 -0.00302 0.00000 -0.00002 0.00001 -0.00001 -0.00303 D121 3.12054 0.00000 -0.00009 0.00005 -0.00004 3.12050 D122 0.00164 -0.00000 -0.00004 0.00001 -0.00002 0.00161 D123 -0.01700 0.00000 -0.00007 0.00003 -0.00004 -0.01703 D124 -3.13590 -0.00000 -0.00002 -0.00000 -0.00002 -3.13592 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007893 0.000006 NO RMS Displacement 0.001316 0.000004 NO Predicted change in Energy=-5.474548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900024 8.093464 6.695237 2 9 0 -1.722343 11.016866 3.033536 3 9 0 2.312502 9.209679 -0.085328 4 8 0 1.182438 8.320635 4.471522 5 7 0 1.080752 11.279628 4.988744 6 7 0 2.355309 11.068606 5.374528 7 7 0 2.180414 13.006876 4.224403 8 7 0 -0.474632 7.322910 6.509525 9 7 0 3.564297 4.009235 12.040582 10 6 0 2.970616 12.131173 4.893867 11 6 0 0.998456 12.432244 4.302050 12 6 0 0.044668 10.309927 5.235628 13 6 0 0.064399 9.133038 4.230844 14 6 0 -1.252332 8.309507 4.388515 15 6 0 -1.246185 7.079284 3.480621 16 6 0 -1.420643 7.886201 5.816896 17 6 0 -2.168811 7.371282 8.065585 18 6 0 -0.873936 7.027549 7.792951 19 6 0 2.813586 4.522847 11.322373 20 6 0 0.071410 6.388430 8.713554 21 6 0 -0.191522 6.310595 10.084691 22 6 0 0.701339 5.698410 10.942424 23 6 0 1.886785 5.154158 10.438765 24 6 0 2.163181 5.231935 9.071522 25 6 0 1.260859 5.843801 8.221459 26 6 0 0.183999 9.635100 2.804469 27 6 0 1.217499 9.192271 1.985700 28 6 0 1.307100 9.652645 0.685124 29 6 0 0.400808 10.548396 0.149194 30 6 0 -0.631662 11.001367 0.958349 31 6 0 -0.717897 10.538932 2.255887 32 1 0 4.027243 12.282912 5.038092 33 1 0 0.069814 12.800590 3.898788 34 1 0 1.026676 7.880645 5.322827 35 1 0 -2.084029 8.959793 4.117394 36 1 0 -2.726604 7.224451 8.974004 37 1 0 -1.094439 6.745199 10.489940 38 1 0 0.493020 5.644367 12.000996 39 1 0 3.079817 4.811540 8.684116 40 1 0 1.467615 5.899413 7.163137 41 1 0 1.944881 8.496756 2.372361 42 1 0 0.507913 10.883752 -0.871416 43 1 0 -1.364755 11.708018 0.598641 44 1 0 -0.910349 10.827279 5.198330 45 1 0 0.190574 9.913630 6.237842 46 1 0 -0.388896 6.451737 3.715726 47 1 0 -2.156013 6.498141 3.620172 48 1 0 -1.182255 7.377803 2.435792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831280 0.000000 3 F 8.625104 5.410472 0.000000 4 O 4.654354 4.216067 4.778319 0.000000 5 N 5.376833 3.427714 5.616770 3.005578 0.000000 6 N 6.181769 4.702145 5.767796 3.121280 1.348278 7 N 7.487155 4.539804 5.745427 4.797695 2.185603 8 N 2.551621 5.223466 7.404059 2.809767 4.515264 9 N 9.329581 12.577056 13.253275 9.030619 10.428568 10 C 7.349316 5.169755 5.810389 4.230385 2.075022 11 C 6.304800 3.318911 5.600065 4.119211 1.344190 12 C 3.964137 2.910550 5.887800 2.415711 1.440396 13 C 3.992712 2.859161 4.867153 1.402832 2.493037 14 C 2.842980 3.063768 5.790822 2.436210 3.824288 15 C 3.754664 3.991386 5.469811 2.901904 5.033087 16 C 1.732919 4.199902 7.108038 2.962228 4.296296 17 C 1.712914 6.229859 9.481522 5.004940 5.941530 18 C 2.538934 6.267893 8.773959 4.114928 5.455690 19 C 8.173434 11.465241 12.343141 8.001124 9.421871 20 C 3.976200 7.543380 9.508010 4.791934 6.230312 21 C 4.690735 8.614592 10.867571 6.118471 7.230397 22 C 6.061740 9.834161 11.684869 6.998578 8.169470 23 C 6.750338 10.111112 11.286497 6.791956 8.238556 24 C 6.282604 9.220629 9.984621 5.626893 7.376673 25 C 4.970240 7.910414 9.024289 4.494761 6.327013 26 C 5.198646 2.365564 3.614199 2.346011 2.877446 27 C 6.351465 3.615215 2.342753 2.634443 3.659786 28 C 7.500161 4.068620 1.341882 4.015795 4.606458 29 C 7.731292 3.612017 2.345578 4.925078 4.941485 30 C 6.820062 2.344403 3.601043 4.776993 4.387924 31 C 5.518135 1.357229 4.053581 3.666218 3.354441 32 H 8.263452 6.219233 6.215667 4.910555 3.113008 33 H 6.228732 2.672481 5.813559 4.651446 2.126811 34 H 4.165066 4.757504 5.715577 0.970862 3.415790 35 H 2.839305 2.353107 6.087265 3.347198 4.019543 36 H 2.445002 7.118997 10.554866 6.062554 6.842712 37 H 4.413357 8.616226 11.380562 6.624765 7.453566 38 H 6.757359 10.685829 12.731897 8.020641 9.015169 39 H 7.105291 9.669326 9.840506 5.801702 7.712859 40 H 4.910098 7.308746 8.013235 3.631588 5.815871 41 H 6.505614 4.498515 2.585274 2.240272 3.916191 42 H 8.755226 4.498934 2.583989 5.964189 5.901385 43 H 7.251934 2.556222 4.497970 5.741234 5.043514 44 H 3.697740 2.319830 6.396909 3.345336 2.052567 45 H 3.615800 3.891523 6.706758 2.577074 2.053926 46 H 4.228300 4.804568 5.417731 2.555992 5.204706 47 H 3.543252 4.577236 6.407089 3.897632 5.933991 48 H 4.648201 3.727167 4.682429 3.259586 5.182953 6 7 8 9 10 6 N 0.000000 7 N 2.260590 0.000000 8 N 4.829805 6.676715 0.000000 9 N 9.784306 11.998555 7.608284 0.000000 10 C 1.318593 1.356265 6.131841 10.834845 0.000000 11 C 2.202446 1.316532 5.757450 11.722436 2.080938 12 C 2.435969 3.585739 3.288580 9.919370 3.463367 13 C 3.209782 4.414089 2.959646 9.974701 4.227825 14 C 4.647571 5.820306 2.465132 10.012312 5.717849 15 C 5.698450 6.887027 3.135109 10.287803 6.730547 16 C 4.957943 6.459486 1.300757 8.866497 6.176967 17 C 6.432701 8.088903 2.300849 7.744191 7.689608 18 C 5.710247 7.603679 1.376177 6.844743 7.016569 19 C 8.856288 11.079749 6.466547 1.158961 9.961776 20 C 6.186221 8.270683 2.455434 5.378657 7.481611 21 C 7.163145 9.209193 3.726492 4.819538 8.415634 22 C 7.910504 10.036590 4.865440 3.500827 9.116748 23 C 7.800430 10.018468 5.071361 2.586641 8.977713 24 C 6.911686 9.162127 4.230137 3.503347 8.105815 25 C 6.049910 8.254191 2.851388 4.822568 7.316227 26 C 3.657147 4.167824 4.416725 11.330603 4.284996 27 C 4.037251 4.526611 5.179074 11.553007 4.490879 28 C 5.009411 4.953790 6.521188 12.879808 5.159835 29 C 5.603107 5.081186 7.184982 13.934612 5.623257 30 C 5.331899 4.753624 6.661175 13.759065 5.453546 31 C 4.410337 4.285558 5.338109 12.518562 4.806172 32 H 2.093584 2.144059 6.858106 10.849097 1.077166 33 H 3.225068 2.145510 6.092401 12.481512 3.138941 34 H 3.454133 5.368044 1.993300 8.158159 4.693602 35 H 5.072987 5.880120 3.315394 10.917350 6.017474 36 H 7.318441 8.948406 3.339869 7.701750 8.554633 37 H 7.533925 9.444057 4.069596 5.620837 8.766379 38 H 8.763593 10.841091 5.823239 3.479650 9.936218 39 H 7.115417 9.373447 4.865176 3.484864 8.243479 40 H 5.541451 7.724006 2.495170 5.635452 6.800253 41 H 3.974401 4.881261 4.934378 10.781227 4.540827 42 H 6.516047 5.768214 8.253683 14.943901 6.392140 43 H 6.087431 5.234635 7.413504 14.645301 6.117472 44 H 3.279299 3.905380 3.766920 10.645402 4.105451 45 H 2.601030 4.193038 2.688520 8.939558 3.801631 46 H 5.621188 7.059034 2.927730 9.533980 6.703009 47 H 6.657247 7.844318 3.443203 10.479500 7.722413 48 H 5.896826 6.796554 4.135099 11.230717 6.773699 11 12 13 14 15 11 C 0.000000 12 C 2.507092 0.000000 13 C 3.429620 1.547594 0.000000 14 C 4.697924 2.530117 1.561039 0.000000 15 C 5.862367 3.896589 2.549190 1.528973 0.000000 16 C 5.367803 2.891272 2.505097 1.499263 2.477848 17 C 7.057557 4.641528 4.774542 3.903979 4.685979 18 C 6.700968 4.261190 4.242895 3.657429 4.328676 19 C 10.730247 8.843397 8.893913 8.885318 9.192942 20 C 7.539792 5.241643 5.256197 4.914142 5.440305 21 C 8.504680 6.289980 6.503784 6.129224 6.731785 22 C 9.461890 7.366466 7.566219 7.320409 7.834423 23 C 9.561326 7.553012 7.595451 7.511046 7.870031 24 C 8.714866 6.707323 6.561681 6.562601 6.804018 25 C 7.670606 5.508229 5.308070 5.204546 5.503384 26 C 3.275684 2.526923 1.516877 2.515839 3.005795 27 C 3.988845 3.631352 2.524642 3.557085 3.573407 28 C 4.572044 4.767897 3.792945 4.697853 4.577801 29 C 4.599161 5.104461 4.333160 5.071227 5.083870 30 C 3.985603 4.385274 3.832019 4.404245 4.703427 31 C 3.273726 3.084283 2.547347 3.131143 3.707860 32 H 3.120514 4.448887 5.126157 6.639564 7.570502 33 H 1.077347 2.826867 3.682557 4.707199 5.885580 34 H 4.664744 2.621708 1.920129 2.500148 3.033447 35 H 4.646905 2.757655 2.158385 1.090000 2.154943 36 H 7.926180 5.583508 5.824943 4.937361 5.691219 37 H 8.660985 6.450786 6.798600 6.300744 7.018917 38 H 10.276406 8.230351 8.528178 8.252218 8.813661 39 H 9.033809 7.164947 6.899256 7.032459 7.136759 40 H 7.147294 5.019233 4.585160 4.572220 4.724165 41 H 4.484137 3.885447 2.719380 3.784456 3.663383 42 H 5.422473 6.151411 5.412463 6.114906 6.040783 43 H 4.452472 5.044084 4.676099 5.091725 5.453902 44 H 2.650051 1.086785 2.180966 2.666820 4.136518 45 H 3.277710 1.087553 2.157147 2.841689 4.207144 46 H 6.167251 4.169378 2.767706 2.156264 1.088134 47 H 6.754940 4.688540 3.499404 2.165187 1.088571 48 H 5.812555 4.235773 2.803071 2.164743 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222828 1.367181 0.000000 19 C 7.716937 6.598827 5.685786 0.000000 20 C 3.586108 2.530702 1.466172 4.219699 0.000000 21 C 4.712467 3.018528 2.496354 3.709255 1.398288 22 C 5.963244 4.394595 3.763945 2.447018 2.416775 23 C 6.305935 5.195717 4.258111 1.427682 2.792019 24 C 5.521007 4.935065 3.752739 2.447889 2.416842 25 C 4.140505 3.757676 2.478352 3.711003 1.397700 26 C 3.835132 6.191925 5.727434 10.276407 6.743206 27 C 4.831529 7.193615 6.540969 10.560515 7.378283 28 C 6.074207 8.470997 7.884748 11.905268 8.754297 29 C 6.521335 8.908774 8.511660 12.921636 9.526914 30 C 5.825137 8.127309 7.909595 12.698580 9.050784 31 C 4.495733 6.774345 6.558447 11.439660 7.716938 32 H 7.043938 8.466458 7.696079 10.059014 7.993907 33 H 5.481953 7.200765 7.027316 11.452464 8.018589 34 H 2.496699 4.241852 3.231347 7.103689 3.825737 35 H 2.116834 4.256615 4.325230 9.776750 5.690564 36 H 3.480054 1.076065 2.205909 6.595999 2.931833 37 H 4.821373 2.724656 2.720679 4.572138 2.154538 38 H 6.850623 5.055199 4.635667 2.665213 3.396861 39 H 6.158623 5.872219 4.619202 2.667325 3.396757 40 H 3.755227 4.025469 2.674362 4.583210 2.142969 41 H 4.854313 7.113505 6.283875 9.831038 6.940148 42 H 7.578796 9.968565 9.583896 13.945097 10.595759 43 H 6.468353 8.672315 8.596848 13.567743 9.808792 44 H 3.048436 4.663560 4.601231 9.545546 5.746653 45 H 2.623677 3.920571 3.446884 7.860865 4.309337 46 H 2.745379 4.789043 4.146153 8.475705 5.019379 47 H 2.700569 4.530369 4.397281 9.376705 5.560215 48 H 3.427413 5.715585 5.377443 10.153267 6.477718 21 22 23 24 25 21 C 0.000000 22 C 1.381187 0.000000 23 C 2.404595 1.398272 0.000000 24 C 2.781123 2.419680 1.397067 0.000000 25 C 2.408099 2.781700 2.404961 1.382451 0.000000 26 C 8.012177 9.054915 9.014477 7.910814 6.699056 27 C 8.711088 9.627897 9.391944 8.172359 7.078052 28 C 10.087965 11.009775 10.756670 9.518783 8.444275 29 C 10.817759 11.836660 11.712439 10.534641 9.382663 30 C 10.270695 11.383321 11.419751 10.340264 9.106859 31 C 8.913252 10.044939 10.136057 9.105916 7.845239 32 H 8.884521 9.448727 9.196085 8.334240 7.697327 33 H 8.969600 10.022604 10.224510 9.403398 8.276532 34 H 5.159884 6.037206 5.860575 4.728638 3.550442 35 H 6.797681 8.060765 8.379139 7.515258 6.143373 36 H 2.914686 4.237248 5.264503 5.281062 4.286301 37 H 1.080910 2.127282 3.379604 3.861860 3.392042 38 H 2.141188 1.080228 2.150221 3.397257 3.861898 39 H 3.861403 3.397595 2.149304 1.080295 2.142013 40 H 3.384861 3.861424 3.385388 2.138054 1.079762 41 H 8.295996 9.100721 8.731736 7.455566 6.458947 42 H 11.892824 12.903178 12.753421 11.556166 10.423455 43 H 10.976966 12.139933 12.261878 11.232796 9.969466 44 H 6.692807 7.867493 8.214038 7.466999 6.220008 45 H 5.284516 6.337354 6.570957 5.817146 4.652285 46 H 6.373585 7.347195 7.215378 6.056861 4.836621 47 H 6.759023 7.900596 8.040132 7.069366 5.768450 48 H 7.786279 8.873054 8.855009 7.734960 6.464976 26 27 28 29 30 26 C 0.000000 27 C 1.390899 0.000000 28 C 2.398601 1.382560 0.000000 29 C 2.816310 2.424627 1.382373 0.000000 30 C 2.437241 2.783464 2.377499 1.387772 0.000000 31 C 1.389702 2.373237 2.711719 2.385320 1.380177 32 H 5.174021 5.173376 5.767652 6.329368 6.323927 33 H 3.351253 4.242293 4.665626 4.386501 3.517876 34 H 3.182820 3.590710 4.972617 5.854493 5.615840 35 H 2.706245 3.936782 4.874452 4.944157 4.031991 36 H 7.235054 8.262242 9.532703 9.935119 9.105196 37 H 8.309777 9.146327 10.505001 11.118952 10.448939 38 H 10.029834 10.649820 12.032373 12.826661 12.324870 39 H 8.137736 8.217531 9.516444 10.627018 10.572441 40 H 5.882263 6.140955 7.488470 8.482130 8.302788 41 H 2.140852 1.078115 2.142339 3.396448 3.861486 42 H 3.895662 3.395252 2.139425 1.079620 2.158820 43 H 3.400192 3.862765 3.372069 2.159616 1.079894 44 H 2.889543 4.185927 5.163902 5.224049 4.252695 45 H 3.444658 4.433468 5.669870 6.125256 5.452731 46 H 3.360417 3.617184 4.723005 5.488753 5.325523 47 H 3.997692 4.616321 5.527980 5.915200 5.448668 48 H 2.664201 3.041989 3.799558 4.217497 3.951735 31 32 33 34 35 31 C 0.000000 32 H 5.770484 0.000000 33 H 2.904257 4.150572 0.000000 34 H 4.417708 5.335207 5.210502 0.000000 35 H 2.797356 7.017011 4.408916 3.506297 0.000000 36 H 7.755886 9.310955 8.041834 5.277195 5.197208 37 H 9.073798 9.307015 9.025880 5.699773 6.818582 38 H 10.972249 10.249051 10.818337 7.062837 8.932213 39 H 9.409983 8.367348 9.786951 4.993301 8.045388 40 H 7.098077 7.198373 7.761190 2.739790 5.590765 41 H 3.357743 5.077137 4.936480 3.150864 4.414936 42 H 3.376617 7.018947 5.159559 6.903363 5.942054 43 H 2.128768 7.008057 3.760674 6.533427 4.522357 44 H 2.962795 5.150180 2.558024 3.528486 2.456309 45 H 4.131862 4.666147 3.717565 2.381039 3.252679 46 H 4.352532 7.433272 6.368034 2.574567 3.053713 47 H 4.500827 8.585262 6.689753 3.865211 2.512398 48 H 3.200114 7.613864 5.754533 3.669768 2.478644 36 37 38 39 40 36 H 0.000000 37 H 2.278532 0.000000 38 H 4.693115 2.452580 0.000000 39 H 6.294497 4.942110 4.287985 0.000000 40 H 4.756725 4.283350 4.941636 2.469016 0.000000 41 H 8.186771 8.843104 10.146657 7.396428 5.470421 42 H 10.990217 12.197358 13.897856 11.610110 9.503616 43 H 9.597068 11.069798 13.047333 11.519138 9.211668 44 H 5.525836 6.685685 8.666504 8.016311 5.813694 45 H 4.819563 5.456239 7.178582 6.353213 4.312882 46 H 5.806156 6.817175 8.371100 6.277508 3.954280 47 H 5.432920 6.955695 8.830885 7.476768 5.103112 48 H 6.719877 8.079430 9.864304 7.987022 5.617405 41 42 43 44 45 41 H 0.000000 42 H 4.276063 0.000000 43 H 4.940848 2.519398 0.000000 44 H 4.644328 6.233497 4.705245 0.000000 45 H 4.475161 7.182158 6.118779 1.768437 0.000000 46 H 3.381309 6.441188 6.188458 4.649236 4.322216 47 H 4.729570 6.819417 6.074418 4.773227 4.901452 48 H 3.321906 5.107443 4.707356 4.427690 4.771861 46 47 48 46 H 0.000000 47 H 1.770307 0.000000 48 H 1.767838 1.767701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393026 0.0703463 0.0656658 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.9018278238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8619983977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.001228 -0.000228 0.000408 Rot= 1.000000 0.000011 -0.000021 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2538 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2375 621. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026318 A.U. after 7 cycles NFock= 7 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 0.000005312 -0.000003218 -0.000005111 2 9 -0.000006456 0.000009171 0.000002906 3 9 -0.000009739 0.000004037 0.000005070 4 8 0.000013623 0.000008982 -0.000000642 5 7 -0.000024059 -0.000024309 0.000009781 6 7 0.000002280 0.000015831 0.000000294 7 7 0.000004253 -0.000021219 0.000021033 8 7 -0.000011292 0.000002589 0.000003346 9 7 -0.000006937 0.000018710 -0.000006889 10 6 0.000024894 0.000020804 -0.000016221 11 6 -0.000005872 -0.000011575 -0.000002642 12 6 0.000006707 0.000009519 -0.000001983 13 6 -0.000025829 -0.000010889 0.000004142 14 6 0.000041992 0.000024126 0.000007057 15 6 -0.000021186 -0.000006404 -0.000001542 16 6 -0.000020958 -0.000005035 0.000004159 17 6 0.000001806 -0.000001755 0.000002430 18 6 0.000002744 -0.000002928 0.000003074 19 6 0.000000804 -0.000042362 0.000003637 20 6 0.000001929 0.000000827 -0.000005508 21 6 0.000005247 -0.000009679 -0.000000026 22 6 -0.000008672 0.000007416 -0.000016784 23 6 0.000008323 0.000007780 0.000006750 24 6 -0.000015740 0.000006936 0.000000047 25 6 -0.000002406 -0.000000923 0.000001860 26 6 0.000008078 -0.000005505 -0.000010987 27 6 -0.000000149 -0.000009460 0.000011425 28 6 0.000001330 0.000006186 -0.000015705 29 6 0.000013575 -0.000005875 -0.000002078 30 6 -0.000001230 -0.000002326 0.000013712 31 6 0.000001157 0.000010868 -0.000014836 32 1 0.000005122 -0.000002222 0.000002487 33 1 0.000004392 0.000007196 -0.000002627 34 1 -0.000004604 -0.000001419 -0.000003318 35 1 0.000000186 0.000008161 -0.000001828 36 1 -0.000001665 0.000002285 -0.000000345 37 1 -0.000003023 0.000000613 0.000001082 38 1 0.000000756 -0.000002794 0.000002566 39 1 0.000001577 -0.000002953 0.000000121 40 1 0.000000323 -0.000002867 -0.000000687 41 1 -0.000001490 0.000004781 0.000004853 42 1 0.000002559 0.000000965 0.000002186 43 1 -0.000000175 0.000003365 0.000001509 44 1 -0.000001478 0.000002215 -0.000002851 45 1 0.000006637 -0.000007633 -0.000002051 46 1 0.000004994 0.000003671 0.000000327 47 1 0.000001725 -0.000001787 0.000000463 48 1 0.000000637 -0.000001900 -0.000001657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042362 RMS 0.000009974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028933 RMS 0.000005974 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= -4.20D-08 DEPred=-5.47D-08 R= 7.68D-01 Trust test= 7.68D-01 RLast= 4.39D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00101 0.00309 0.00399 0.00579 0.00811 Eigenvalues --- 0.01106 0.01214 0.01382 0.01691 0.01759 Eigenvalues --- 0.01846 0.01892 0.01952 0.02109 0.02121 Eigenvalues --- 0.02182 0.02191 0.02217 0.02226 0.02228 Eigenvalues --- 0.02253 0.02256 0.02260 0.02274 0.02281 Eigenvalues --- 0.02299 0.02309 0.02318 0.02320 0.02327 Eigenvalues --- 0.02387 0.02425 0.02536 0.02558 0.02630 Eigenvalues --- 0.03855 0.04588 0.04645 0.04998 0.05347 Eigenvalues --- 0.05513 0.05677 0.05712 0.05994 0.06537 Eigenvalues --- 0.07300 0.08140 0.08254 0.09730 0.12802 Eigenvalues --- 0.15711 0.15867 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16017 0.16151 0.16253 0.16439 0.17613 Eigenvalues --- 0.19169 0.19860 0.21746 0.22057 0.22421 Eigenvalues --- 0.22740 0.23023 0.23451 0.23553 0.23980 Eigenvalues --- 0.24305 0.24650 0.24932 0.24969 0.24993 Eigenvalues --- 0.25182 0.25385 0.25863 0.26329 0.26586 Eigenvalues --- 0.29557 0.29888 0.30621 0.31011 0.31366 Eigenvalues --- 0.33485 0.33618 0.34951 0.34981 0.35027 Eigenvalues --- 0.35104 0.35167 0.35612 0.35867 0.35950 Eigenvalues --- 0.35980 0.36003 0.36008 0.36048 0.36071 Eigenvalues --- 0.36326 0.36450 0.36459 0.36592 0.38170 Eigenvalues --- 0.39404 0.40600 0.41666 0.42191 0.42914 Eigenvalues --- 0.43588 0.44317 0.45782 0.46115 0.47263 Eigenvalues --- 0.47348 0.47625 0.47661 0.47949 0.48709 Eigenvalues --- 0.48841 0.49517 0.50097 0.50197 0.52987 Eigenvalues --- 0.53576 0.54403 0.54857 0.56819 0.60368 Eigenvalues --- 0.64464 0.70092 1.29533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.12936377D-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: 1.02002 0.39154 -0.64284 0.23128 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060267 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27474 -0.00001 0.00002 -0.00002 -0.00000 3.27474 R2 3.23694 0.00001 -0.00001 0.00001 0.00001 3.23694 R3 2.56479 0.00001 -0.00000 0.00000 0.00000 2.56479 R4 2.53579 -0.00001 0.00001 -0.00001 0.00001 2.53580 R5 2.65097 0.00000 0.00001 0.00003 0.00004 2.65101 R6 1.83466 -0.00000 -0.00001 0.00001 0.00000 1.83467 R7 2.54788 0.00002 0.00001 0.00001 0.00002 2.54790 R8 2.54015 -0.00000 -0.00001 -0.00000 -0.00001 2.54014 R9 2.72195 -0.00001 0.00001 -0.00000 0.00001 2.72196 R10 2.49178 0.00001 -0.00001 0.00001 0.00001 2.49179 R11 2.56297 -0.00002 0.00000 -0.00002 -0.00002 2.56295 R12 2.48788 0.00001 -0.00000 0.00001 0.00001 2.48789 R13 2.45807 -0.00000 -0.00002 0.00000 -0.00001 2.45806 R14 2.60060 -0.00000 0.00001 -0.00001 -0.00000 2.60060 R15 2.19012 -0.00002 -0.00001 -0.00000 -0.00001 2.19011 R16 2.03555 0.00000 -0.00000 0.00000 0.00000 2.03555 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92453 -0.00001 -0.00002 -0.00000 -0.00003 2.92450 R19 2.05373 0.00000 0.00001 -0.00000 0.00001 2.05373 R20 2.05518 0.00000 -0.00000 -0.00000 -0.00000 2.05517 R21 2.94994 -0.00001 -0.00002 -0.00004 -0.00006 2.94988 R22 2.86648 0.00001 -0.00002 0.00001 -0.00000 2.86648 R23 2.88934 0.00001 -0.00001 0.00004 0.00002 2.88936 R24 2.83320 0.00001 -0.00000 0.00001 0.00001 2.83321 R25 2.05980 0.00000 0.00001 0.00001 0.00002 2.05982 R26 2.05628 0.00000 -0.00001 0.00001 0.00001 2.05628 R27 2.05710 -0.00000 0.00001 -0.00001 0.00000 2.05710 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00001 0.00000 2.77067 R32 2.69793 0.00001 0.00002 -0.00001 0.00001 2.69794 R33 2.64238 -0.00000 -0.00001 0.00001 -0.00000 2.64238 R34 2.64127 -0.00000 -0.00001 0.00001 -0.00001 2.64127 R35 2.61007 -0.00001 0.00000 -0.00001 -0.00001 2.61006 R36 2.04262 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64235 -0.00000 -0.00001 0.00001 -0.00001 2.64234 R38 2.04134 0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64007 -0.00000 -0.00001 0.00000 -0.00001 2.64007 R40 2.61245 -0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04146 0.00000 -0.00000 0.00000 0.00000 2.04146 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62842 -0.00001 -0.00000 -0.00000 -0.00001 2.62841 R44 2.62616 0.00001 0.00001 -0.00000 0.00001 2.62616 R45 2.61266 0.00001 -0.00001 0.00001 0.00000 2.61266 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00001 2.03734 R47 2.61231 -0.00001 -0.00001 -0.00001 -0.00001 2.61229 R48 2.62251 0.00001 0.00000 0.00001 0.00001 2.62252 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60816 -0.00001 0.00000 -0.00001 -0.00001 2.60815 R51 2.04070 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56143 0.00000 -0.00000 -0.00001 -0.00001 1.56142 A2 1.85983 -0.00001 -0.00002 0.00001 -0.00002 1.85981 A3 1.91586 -0.00002 0.00001 -0.00004 -0.00002 1.91584 A4 2.12418 0.00002 -0.00005 0.00006 0.00000 2.12418 A5 2.24055 -0.00001 0.00004 -0.00002 0.00002 2.24057 A6 1.78309 0.00002 -0.00002 0.00004 0.00002 1.78310 A7 1.78456 0.00002 -0.00001 0.00002 0.00001 1.78458 A8 1.95899 0.00001 0.00001 0.00001 0.00003 1.95901 A9 2.01347 -0.00002 0.00002 -0.00004 -0.00002 2.01346 A10 2.12052 0.00001 0.00000 0.00001 0.00001 2.12053 A11 2.14916 0.00001 -0.00002 0.00003 0.00001 2.14917 A12 1.92776 -0.00000 0.00000 0.00001 0.00001 1.92777 A13 2.13787 0.00001 0.00001 0.00003 0.00004 2.13791 A14 2.21750 -0.00001 -0.00001 -0.00004 -0.00005 2.21745 A15 1.97306 0.00000 0.00000 0.00000 0.00001 1.97307 A16 1.88150 -0.00000 0.00003 -0.00002 0.00001 1.88152 A17 1.88259 0.00000 -0.00008 0.00004 -0.00004 1.88255 A18 1.92936 -0.00000 0.00004 -0.00002 0.00002 1.92938 A19 1.89599 -0.00000 -0.00002 -0.00002 -0.00004 1.89595 A20 1.89968 0.00000 0.00002 0.00002 0.00004 1.89972 A21 1.91683 -0.00000 -0.00003 -0.00001 -0.00004 1.91678 A22 1.92774 0.00001 -0.00003 0.00007 0.00004 1.92778 A23 1.86520 -0.00001 -0.00004 0.00004 -0.00000 1.86520 A24 1.90165 -0.00000 0.00001 -0.00001 -0.00000 1.90165 A25 1.93887 0.00001 0.00007 -0.00003 0.00004 1.93891 A26 1.91357 0.00000 0.00002 -0.00005 -0.00003 1.91354 A27 1.94025 0.00000 0.00000 0.00003 0.00004 1.94029 A28 1.91758 0.00002 0.00002 0.00007 0.00008 1.91766 A29 1.87942 -0.00001 0.00000 -0.00004 -0.00004 1.87939 A30 1.91665 -0.00002 -0.00002 -0.00006 -0.00008 1.91657 A31 1.91282 0.00001 0.00001 -0.00000 0.00000 1.91282 A32 1.89627 -0.00000 -0.00001 0.00000 -0.00001 1.89626 A33 1.91655 -0.00001 0.00000 -0.00003 -0.00003 1.91651 A34 1.92844 0.00000 0.00000 0.00002 0.00002 1.92846 A35 1.92788 0.00001 -0.00000 0.00003 0.00003 1.92790 A36 1.89959 0.00000 -0.00000 -0.00001 -0.00001 1.89959 A37 1.89577 -0.00000 -0.00000 -0.00002 -0.00002 1.89575 A38 1.89499 -0.00000 -0.00000 0.00001 0.00000 1.89499 A39 1.98534 -0.00000 -0.00001 0.00000 -0.00000 1.98534 A40 2.14714 0.00001 -0.00004 0.00003 -0.00001 2.14713 A41 2.15068 -0.00001 0.00005 -0.00004 0.00001 2.15070 A42 1.92919 -0.00000 0.00000 0.00001 0.00002 1.92921 A43 2.10787 -0.00000 -0.00000 -0.00002 -0.00002 2.10785 A44 2.24591 0.00000 -0.00000 0.00001 0.00001 2.24592 A45 1.98977 -0.00000 -0.00001 -0.00002 -0.00003 1.98974 A46 2.08524 -0.00000 -0.00000 0.00001 0.00000 2.08524 A47 2.20813 0.00001 0.00001 0.00002 0.00003 2.20816 A48 2.11616 -0.00000 0.00001 -0.00001 0.00000 2.11616 A49 2.09150 0.00000 0.00000 0.00002 0.00002 2.09152 A50 2.07552 -0.00000 -0.00001 -0.00001 -0.00002 2.07551 A51 2.10839 0.00000 0.00000 0.00001 0.00001 2.10840 A52 2.09709 -0.00000 0.00000 0.00000 0.00001 2.09709 A53 2.07759 -0.00000 -0.00001 -0.00001 -0.00002 2.07758 A54 2.09080 0.00000 0.00001 0.00000 0.00001 2.09081 A55 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A56 2.09094 -0.00001 -0.00001 -0.00001 -0.00001 2.09092 A57 2.09387 0.00001 0.00001 0.00001 0.00001 2.09388 A58 2.09657 0.00000 0.00001 0.00000 0.00001 2.09658 A59 2.09274 -0.00001 -0.00001 -0.00001 -0.00002 2.09272 A60 2.09126 0.00001 0.00001 0.00001 0.00002 2.09127 A61 2.09112 -0.00001 -0.00001 -0.00001 -0.00001 2.09110 A62 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A63 2.10763 -0.00000 0.00000 -0.00000 0.00000 2.10764 A64 2.08056 0.00000 -0.00000 0.00002 0.00001 2.08057 A65 2.09497 -0.00000 -0.00000 -0.00002 -0.00002 2.09496 A66 2.10221 -0.00002 -0.00003 0.00002 -0.00001 2.10220 A67 2.13565 0.00002 0.00002 -0.00003 -0.00000 2.13564 A68 2.04532 0.00000 0.00000 0.00001 0.00001 2.04533 A69 2.08966 -0.00000 -0.00000 -0.00001 -0.00001 2.08965 A70 2.08931 -0.00000 0.00001 -0.00001 0.00000 2.08931 A71 2.10420 0.00001 -0.00001 0.00002 0.00001 2.10421 A72 2.07002 0.00000 -0.00000 -0.00000 -0.00000 2.07002 A73 2.07433 -0.00000 -0.00001 0.00000 -0.00001 2.07432 A74 2.13883 0.00000 0.00001 -0.00000 0.00001 2.13885 A75 2.06373 0.00000 -0.00001 0.00000 -0.00001 2.06372 A76 2.09756 -0.00000 0.00001 -0.00000 0.00001 2.09756 A77 2.12188 0.00000 0.00000 -0.00000 0.00000 2.12188 A78 2.07747 0.00000 0.00001 -0.00000 0.00000 2.07748 A79 2.12284 0.00000 -0.00000 0.00001 0.00000 2.12284 A80 2.08287 -0.00000 -0.00001 -0.00000 -0.00001 2.08286 A81 2.07504 0.00001 0.00002 -0.00002 -0.00001 2.07503 A82 2.05660 -0.00000 -0.00001 0.00002 0.00001 2.05661 A83 2.15134 -0.00000 -0.00001 0.00000 -0.00001 2.15133 A84 3.14032 -0.00001 -0.00004 -0.00001 -0.00004 3.14027 A85 3.14333 -0.00003 -0.00018 -0.00052 -0.00070 3.14263 D1 -0.00002 0.00000 0.00007 -0.00016 -0.00009 -0.00011 D2 3.13490 -0.00000 -0.00000 -0.00024 -0.00024 3.13465 D3 0.00568 -0.00000 -0.00008 0.00018 0.00010 0.00578 D4 -3.11559 -0.00000 -0.00009 0.00005 -0.00003 -3.11562 D5 1.20399 0.00000 -0.00016 0.00017 0.00001 1.20400 D6 -0.89387 0.00000 -0.00013 0.00015 0.00002 -0.89386 D7 -2.97436 0.00000 -0.00012 0.00015 0.00003 -2.97433 D8 0.00638 -0.00000 -0.00001 -0.00001 -0.00002 0.00637 D9 3.07665 -0.00000 -0.00005 0.00000 -0.00005 3.07660 D10 -0.00840 -0.00000 -0.00003 0.00005 0.00001 -0.00839 D11 -3.13925 0.00000 0.00005 0.00001 0.00006 -3.13919 D12 -3.07258 -0.00000 0.00002 0.00003 0.00005 -3.07253 D13 0.07977 -0.00000 0.00010 -0.00000 0.00010 0.07986 D14 -1.37661 -0.00000 -0.00028 -0.00011 -0.00040 -1.37701 D15 2.76869 0.00000 -0.00036 -0.00007 -0.00044 2.76826 D16 0.72001 -0.00000 -0.00036 -0.00011 -0.00047 0.71954 D17 1.67933 -0.00000 -0.00033 -0.00010 -0.00044 1.67889 D18 -0.45855 -0.00000 -0.00042 -0.00006 -0.00048 -0.45903 D19 -2.50724 -0.00001 -0.00042 -0.00010 -0.00051 -2.50775 D20 -0.00256 0.00000 0.00004 -0.00003 0.00001 -0.00255 D21 3.13090 -0.00000 -0.00003 0.00003 0.00001 3.13091 D22 -0.00224 -0.00000 -0.00006 0.00006 -0.00000 -0.00224 D23 -3.13555 0.00000 0.00001 -0.00001 0.00000 -3.13555 D24 0.00625 0.00000 0.00005 -0.00006 -0.00001 0.00625 D25 3.13649 0.00000 -0.00003 -0.00002 -0.00005 3.13644 D26 -0.00567 -0.00000 -0.00004 0.00010 0.00006 -0.00562 D27 -3.14057 0.00000 0.00003 0.00018 0.00021 -3.14036 D28 0.01030 0.00000 -0.00003 0.00005 0.00002 0.01032 D29 -3.14084 0.00000 0.00001 -0.00002 -0.00001 -3.14084 D30 1.23312 -0.00000 -0.00031 0.00016 -0.00015 1.23296 D31 -2.93644 0.00000 -0.00036 0.00023 -0.00013 -2.93657 D32 -0.82656 0.00000 -0.00029 0.00014 -0.00014 -0.82670 D33 -2.93912 -0.00000 -0.00024 0.00012 -0.00012 -2.93923 D34 -0.82548 0.00000 -0.00029 0.00019 -0.00009 -0.82558 D35 1.28439 0.00000 -0.00021 0.00010 -0.00011 1.28428 D36 -0.85582 -0.00000 -0.00020 0.00012 -0.00008 -0.85590 D37 1.25781 0.00000 -0.00024 0.00019 -0.00005 1.25776 D38 -2.91550 0.00000 -0.00017 0.00010 -0.00007 -2.91557 D39 -0.97064 0.00000 -0.00005 -0.00004 -0.00009 -0.97073 D40 1.15461 -0.00000 -0.00006 -0.00005 -0.00010 1.15450 D41 -3.06614 0.00000 -0.00006 -0.00003 -0.00009 -3.06623 D42 -3.07759 0.00001 0.00000 -0.00006 -0.00006 -3.07765 D43 -0.95234 -0.00000 -0.00000 -0.00007 -0.00007 -0.95242 D44 1.11010 0.00000 -0.00000 -0.00005 -0.00006 1.11004 D45 1.08028 0.00000 -0.00010 0.00002 -0.00008 1.08020 D46 -3.07765 -0.00001 -0.00011 0.00001 -0.00010 -3.07775 D47 -1.01521 -0.00000 -0.00011 0.00003 -0.00008 -1.01530 D48 0.07599 0.00000 -0.00007 0.00012 0.00004 0.07603 D49 -3.07040 0.00001 -0.00009 0.00011 0.00002 -3.07038 D50 2.16669 -0.00000 -0.00010 0.00011 0.00001 2.16670 D51 -0.97970 0.00000 -0.00011 0.00010 -0.00002 -0.97972 D52 -2.01365 0.00000 -0.00003 0.00004 0.00001 -2.01364 D53 1.12314 0.00000 -0.00004 0.00003 -0.00002 1.12313 D54 1.01774 0.00000 0.00007 -0.00024 -0.00017 1.01757 D55 3.11331 0.00000 0.00007 -0.00025 -0.00018 3.11312 D56 -1.07273 0.00001 0.00007 -0.00021 -0.00015 -1.07288 D57 -1.10805 -0.00001 0.00005 -0.00030 -0.00025 -1.10830 D58 0.98752 -0.00001 0.00006 -0.00032 -0.00026 0.98725 D59 3.08466 -0.00001 0.00005 -0.00028 -0.00023 3.08444 D60 3.09332 -0.00000 0.00007 -0.00027 -0.00019 3.09313 D61 -1.09430 -0.00000 0.00008 -0.00028 -0.00020 -1.09450 D62 1.00285 0.00000 0.00007 -0.00024 -0.00017 1.00268 D63 2.29588 0.00000 0.00028 0.00023 0.00051 2.29640 D64 -0.85302 0.00000 0.00020 0.00015 0.00034 -0.85267 D65 -1.84803 0.00001 0.00028 0.00028 0.00056 -1.84746 D66 1.28626 0.00000 0.00020 0.00019 0.00040 1.28665 D67 0.24390 0.00000 0.00027 0.00024 0.00051 0.24441 D68 -2.90500 -0.00000 0.00019 0.00015 0.00035 -2.90465 D69 -0.01012 0.00000 0.00008 -0.00017 -0.00009 -0.01021 D70 -3.14138 0.00000 0.00004 -0.00010 -0.00006 -3.14144 D71 3.10910 0.00000 0.00009 -0.00003 0.00006 3.10915 D72 -0.02215 0.00000 0.00004 0.00005 0.00009 -0.02207 D73 2.91804 0.00000 0.00028 0.00015 0.00043 2.91847 D74 -0.22335 0.00000 0.00028 0.00014 0.00041 -0.22294 D75 -0.23441 0.00000 0.00032 0.00007 0.00040 -0.23401 D76 2.90739 0.00000 0.00032 0.00006 0.00038 2.90777 D77 3.13390 0.00000 0.00001 -0.00001 0.00001 3.13391 D78 -0.02436 -0.00000 0.00002 -0.00000 0.00002 -0.02434 D79 -0.00789 0.00000 0.00002 0.00001 0.00002 -0.00787 D80 3.11703 -0.00000 0.00002 0.00001 0.00004 3.11707 D81 -3.13691 -0.00000 -0.00001 0.00001 -0.00000 -3.13691 D82 -0.00250 -0.00000 -0.00001 0.00000 -0.00000 -0.00250 D83 0.00488 -0.00000 -0.00001 -0.00001 -0.00001 0.00486 D84 3.13929 -0.00000 -0.00001 -0.00001 -0.00002 3.13927 D85 0.00536 -0.00000 -0.00001 -0.00001 -0.00003 0.00534 D86 3.13858 0.00000 -0.00000 0.00000 0.00000 3.13858 D87 -3.11974 -0.00000 -0.00002 -0.00002 -0.00004 -3.11978 D88 0.01348 0.00000 -0.00001 -0.00000 -0.00001 0.01347 D89 3.13944 0.00000 0.00002 0.00003 0.00004 3.13948 D90 0.00024 0.00000 0.00001 0.00001 0.00002 0.00026 D91 0.00617 0.00000 0.00001 0.00001 0.00002 0.00619 D92 -3.13303 0.00000 -0.00000 -0.00000 -0.00001 -3.13303 D93 3.14079 -0.00000 -0.00001 -0.00003 -0.00004 3.14075 D94 0.00167 -0.00000 -0.00001 -0.00002 -0.00003 0.00164 D95 -0.00320 -0.00000 -0.00000 -0.00001 -0.00001 -0.00322 D96 3.14087 -0.00000 0.00000 -0.00001 -0.00001 3.14086 D97 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D98 -3.13375 0.00000 0.00000 0.00001 0.00001 -3.13374 D99 3.13970 0.00000 -0.00000 0.00001 0.00000 3.13970 D100 0.00535 0.00000 -0.00000 0.00001 0.00001 0.00536 D101 3.13394 -0.00000 -0.00002 -0.00001 -0.00003 3.13391 D102 -0.01314 -0.00000 -0.00003 -0.00003 -0.00006 -0.01319 D103 -0.00310 -0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13301 -0.00000 -0.00001 -0.00002 -0.00003 3.13298 D105 0.03030 0.00000 0.00007 -0.00007 0.00000 0.03030 D106 -3.13423 -0.00000 0.00003 0.00000 0.00003 -3.13419 D107 -3.11594 0.00000 0.00006 -0.00008 -0.00002 -3.11597 D108 0.00272 0.00000 0.00002 -0.00001 0.00001 0.00273 D109 -3.14055 0.00000 -0.00001 0.00002 0.00001 -3.14055 D110 -0.00079 0.00000 -0.00001 0.00000 -0.00000 -0.00079 D111 0.00657 0.00000 -0.00000 0.00004 0.00004 0.00661 D112 -3.13685 0.00000 0.00000 0.00002 0.00003 -3.13683 D113 -3.13828 -0.00000 0.00001 -0.00001 -0.00001 -3.13828 D114 -0.00316 -0.00000 0.00001 -0.00001 -0.00001 -0.00316 D115 0.00515 -0.00000 0.00001 -0.00000 0.00001 0.00515 D116 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D117 -0.00544 -0.00000 0.00000 -0.00001 -0.00000 -0.00544 D118 3.13200 -0.00000 -0.00001 0.00002 0.00000 3.13200 D119 -3.14047 0.00000 0.00001 -0.00001 0.00000 -3.14047 D120 -0.00303 -0.00000 -0.00001 0.00002 0.00001 -0.00302 D121 3.12050 -0.00000 -0.00006 0.00008 0.00002 3.12053 D122 0.00161 0.00000 -0.00002 0.00001 -0.00001 0.00161 D123 -0.01703 -0.00000 -0.00004 0.00006 0.00002 -0.01702 D124 -3.13592 0.00000 0.00000 -0.00001 -0.00001 -3.13594 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003278 0.000006 NO RMS Displacement 0.000603 0.000004 NO Predicted change in Energy=-2.861186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900289 8.093040 6.695143 2 9 0 -1.722318 11.017051 3.033606 3 9 0 2.312102 9.209342 -0.085505 4 8 0 1.182388 8.320674 4.471497 5 7 0 1.081080 11.279550 4.988774 6 7 0 2.355508 11.068501 5.375006 7 7 0 2.181214 13.006407 4.224211 8 7 0 -0.474663 7.323208 6.509638 9 7 0 3.564743 4.010138 12.040741 10 6 0 2.971108 12.130829 4.894180 11 6 0 0.999151 12.431956 4.301697 12 6 0 0.044812 10.310031 5.235622 13 6 0 0.064363 9.133144 4.230854 14 6 0 -1.252414 8.309762 4.388618 15 6 0 -1.246538 7.079549 3.480688 16 6 0 -1.420730 7.886342 5.816972 17 6 0 -2.169094 7.370697 8.065419 18 6 0 -0.874056 7.027446 7.792943 19 6 0 2.813723 4.523111 11.322404 20 6 0 0.071358 6.388426 8.713548 21 6 0 -0.191983 6.309765 10.084559 22 6 0 0.700945 5.697693 10.942300 23 6 0 1.886869 5.154354 10.438793 24 6 0 2.163668 5.232958 9.071683 25 6 0 1.261284 5.844711 8.221604 26 6 0 0.183900 9.635132 2.804450 27 6 0 1.217292 9.192160 1.985628 28 6 0 1.306810 9.652450 0.685014 29 6 0 0.400553 10.548235 0.149100 30 6 0 -0.631811 11.001348 0.958323 31 6 0 -0.717971 10.539011 2.255896 32 1 0 4.027715 12.282477 5.038665 33 1 0 0.070692 12.800358 3.898065 34 1 0 1.026634 7.880718 5.322822 35 1 0 -2.084049 8.960183 4.117594 36 1 0 -2.726986 7.223547 8.973723 37 1 0 -1.095295 6.743626 10.489726 38 1 0 0.492300 5.643012 12.000777 39 1 0 3.080677 4.813274 8.684386 40 1 0 1.468380 5.900929 7.163382 41 1 0 1.944662 8.496633 2.372280 42 1 0 0.507594 10.883513 -0.871540 43 1 0 -1.364884 11.708033 0.598637 44 1 0 -0.910119 10.827551 5.198332 45 1 0 0.190692 9.913682 6.237817 46 1 0 -0.389196 6.451990 3.715587 47 1 0 -2.156336 6.498408 3.620450 48 1 0 -1.182841 7.378061 2.435844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831594 0.000000 3 F 8.625099 5.410472 0.000000 4 O 4.654533 4.216076 4.778310 0.000000 5 N 5.377438 3.427919 5.616893 3.005460 0.000000 6 N 6.182195 4.702496 5.768495 3.121393 1.348289 7 N 7.487880 4.540114 5.745301 4.797384 2.185609 8 N 2.551610 5.223401 7.404018 2.809765 4.515086 9 N 9.329638 12.576897 13.253177 9.030493 10.427999 10 C 7.349865 5.170154 5.810907 4.230303 2.075050 11 C 6.305586 3.319097 5.599698 4.118865 1.344183 12 C 3.964703 2.910584 5.887827 2.415680 1.440400 13 C 3.992956 2.859150 4.867144 1.402853 2.493033 14 C 2.842977 3.063703 5.790751 2.436237 3.824267 15 C 3.754301 3.991262 5.469705 2.902030 5.033104 16 C 1.732918 4.199930 7.107995 2.962291 4.296373 17 C 1.712916 6.230140 9.481524 5.005114 5.942096 18 C 2.538952 6.267997 8.773951 4.115022 5.455851 19 C 8.173486 11.465212 12.343127 8.001104 9.421591 20 C 3.976224 7.543420 9.507988 4.791969 6.230295 21 C 4.690750 8.614894 10.867759 6.118751 7.230939 22 C 6.061758 9.834389 11.685032 6.998793 8.169828 23 C 6.750384 10.111095 11.286479 6.791944 8.238327 24 C 6.282648 9.220357 9.984376 5.626598 7.375867 25 C 4.970287 7.910139 9.024025 4.494432 6.326226 26 C 5.198823 2.365561 3.614191 2.346023 2.877553 27 C 6.351541 3.615217 2.342754 2.634436 3.659869 28 C 7.500206 4.068616 1.341885 4.015789 4.606600 29 C 7.731379 3.612028 2.345569 4.925080 4.941699 30 C 6.820216 2.344409 3.601039 4.776999 4.388158 31 C 5.518351 1.357229 4.053581 3.666234 3.354640 32 H 8.263930 6.219682 6.216478 4.910545 3.113038 33 H 6.229705 2.672519 5.812757 4.651050 2.126826 34 H 4.165221 4.757503 5.715564 0.970863 3.415642 35 H 2.839356 2.352994 6.087221 3.347212 4.019509 36 H 2.444990 7.119341 10.554876 6.062750 6.843416 37 H 4.413364 8.616788 11.380932 6.625255 7.454642 38 H 6.757370 10.686205 12.732188 8.020982 9.015842 39 H 7.105344 9.668863 9.840077 5.801188 7.711592 40 H 4.910180 7.308235 8.012729 3.630867 5.814506 41 H 6.505657 4.498511 2.585281 2.240253 3.916177 42 H 8.755290 4.498945 2.583979 5.964188 5.901611 43 H 7.252105 2.556226 4.497970 5.741241 5.043773 44 H 3.698482 2.319831 6.396893 3.345342 2.052582 45 H 3.616359 3.891529 6.706778 2.577019 2.053897 46 H 4.228048 4.804383 5.417407 2.556024 5.204618 47 H 3.542605 4.577214 6.407043 3.897693 5.934011 48 H 4.647844 3.727010 4.682459 3.259864 5.183089 6 7 8 9 10 6 N 0.000000 7 N 2.260572 0.000000 8 N 4.829542 6.676497 0.000000 9 N 9.783392 11.997714 7.608307 0.000000 10 C 1.318597 1.356255 6.131579 10.833807 0.000000 11 C 2.202433 1.316537 5.757295 11.721864 2.080944 12 C 2.435985 3.585750 3.288477 9.919083 3.463394 13 C 3.209990 4.413985 2.959607 9.974577 4.227918 14 C 4.647655 5.820248 2.465139 10.012330 5.717891 15 C 5.698676 6.886940 3.135235 10.288062 6.730671 16 C 4.957967 6.459562 1.300749 8.866522 6.177010 17 C 6.433047 8.089578 2.300827 7.744251 7.690077 18 C 5.710221 7.603847 1.376176 6.844770 7.016597 19 C 8.855712 11.079292 6.466586 1.158957 9.961135 20 C 6.185976 8.270629 2.455438 5.378681 7.481398 21 C 7.163461 9.209818 3.726531 4.819536 8.416054 22 C 7.910620 10.036991 4.865474 3.500822 9.116942 23 C 7.799916 10.018104 5.071392 2.586644 8.977166 24 C 6.910555 9.161047 4.230131 3.503371 8.104574 25 C 6.048837 8.253200 2.851367 4.822592 7.315089 26 C 3.657620 4.167790 4.416687 11.330478 4.285324 27 C 4.037831 4.526464 5.179031 11.552887 4.491250 28 C 5.010089 4.953738 6.521140 12.879693 5.160362 29 C 5.603805 5.081328 7.184932 13.934488 5.623891 30 C 5.332511 4.753882 6.661119 13.758927 5.454148 31 C 4.410837 4.285742 5.338063 12.518427 4.806635 32 H 2.093595 2.144056 6.857807 10.847812 1.077168 33 H 3.225070 2.145491 6.092365 12.481168 3.138938 34 H 3.454068 5.367745 1.993299 8.158053 4.693416 35 H 5.073042 5.880115 3.315371 10.917328 6.017532 36 H 7.318892 8.949288 3.339851 7.701848 8.555254 37 H 7.534782 9.445348 4.069668 5.620815 8.767424 38 H 8.764035 10.841909 5.823287 3.479624 9.936799 39 H 7.113770 9.371745 4.865156 3.484892 8.241618 40 H 5.539772 7.722348 2.495130 5.635465 6.798464 41 H 3.974879 4.880949 4.934348 10.781115 4.541030 42 H 6.516775 5.768393 8.253629 14.943777 6.392827 43 H 6.088023 5.235014 7.413442 14.645155 6.118111 44 H 3.279267 3.905466 3.766904 10.645191 4.105480 45 H 2.600861 4.193057 2.688334 8.939239 3.801554 46 H 5.621321 7.058759 2.927977 9.534384 6.702980 47 H 6.657398 7.844292 3.443215 10.479673 7.722515 48 H 5.897282 6.796573 4.135254 11.231051 6.774033 11 12 13 14 15 11 C 0.000000 12 C 2.507099 0.000000 13 C 3.429433 1.547580 0.000000 14 C 4.697827 2.530076 1.561008 0.000000 15 C 5.862204 3.896587 2.549208 1.528985 0.000000 16 C 5.367913 2.891375 2.505151 1.499269 2.477797 17 C 7.058309 4.642070 4.774770 3.903973 4.685684 18 C 6.701226 4.261405 4.243002 3.657447 4.328625 19 C 10.729997 8.843315 8.893900 8.885358 9.193128 20 C 7.539860 5.241723 5.256241 4.914155 5.440342 21 C 8.505382 6.290500 6.504079 6.129294 6.731698 22 C 9.462390 7.366840 7.566443 7.320468 7.834402 23 C 9.561145 7.552958 7.595446 7.511080 7.870187 24 C 8.714037 6.706831 6.561414 6.562578 6.804309 25 C 7.669823 5.507720 5.307777 5.204511 5.503660 26 C 3.275455 2.526941 1.516875 2.515789 3.005737 27 C 3.988488 3.631364 2.524633 3.557026 3.573344 28 C 4.571728 4.767923 3.792933 4.697778 4.577685 29 C 4.598999 5.104508 4.333155 5.071151 5.083716 30 C 3.985577 4.385319 3.832011 4.404169 4.703267 31 C 3.273691 3.084321 2.547346 3.131083 3.707745 32 H 3.120523 4.448916 5.126306 6.639637 7.570700 33 H 1.077347 2.826917 3.682289 4.707091 5.885317 34 H 4.664463 2.621667 1.920138 2.500175 3.033585 35 H 4.646850 2.757557 2.158336 1.090008 2.154961 36 H 7.927134 5.584142 5.825203 4.937348 5.690860 37 H 8.662304 6.451720 6.799123 6.300872 7.018713 38 H 10.277280 8.230955 8.528531 8.252305 8.813575 39 H 9.032443 7.164132 6.898795 7.032406 7.137175 40 H 7.145889 5.018264 4.584560 4.572145 4.724633 41 H 4.483682 3.885430 2.719369 3.784420 3.663393 42 H 5.422332 6.151461 5.412456 6.114825 6.040613 43 H 4.452570 5.044134 4.676089 5.091645 5.453723 44 H 2.650166 1.086790 2.180973 2.666845 4.136544 45 H 3.277784 1.087552 2.157104 2.841593 4.207101 46 H 6.166930 4.169334 2.767635 2.156255 1.088137 47 H 6.754864 4.688529 3.499418 2.165217 1.088573 48 H 5.812431 4.235840 2.803194 2.164772 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425171 0.000000 18 C 2.222840 1.367183 0.000000 19 C 7.716974 6.598875 5.685816 0.000000 20 C 3.586117 2.530722 1.466175 4.219727 0.000000 21 C 4.712506 3.018521 2.496356 3.709267 1.398287 22 C 5.963277 4.394600 3.763950 2.447029 2.416780 23 C 6.305966 5.195760 4.258134 1.427688 2.792040 24 C 5.521005 4.935111 3.752749 2.447897 2.416842 25 C 4.140496 3.757728 2.478364 3.711018 1.397697 26 C 3.835152 6.192095 5.727509 10.276394 6.743234 27 C 4.831513 7.193691 6.540996 10.560493 7.378279 28 C 6.074175 8.471050 7.884762 11.905250 8.754288 29 C 6.521312 8.908869 8.511693 12.921619 9.526917 30 C 5.825128 8.127464 7.909653 12.698560 9.050802 31 C 4.495752 6.774550 6.558532 11.439645 7.716973 32 H 7.043956 8.466833 7.696022 10.058177 7.993583 33 H 5.482162 7.201715 7.027741 11.452417 8.018838 34 H 2.496758 4.242008 3.231438 7.103675 3.825769 35 H 2.116840 4.256644 4.325245 9.776761 5.690563 36 H 3.480040 1.076064 2.205912 6.596068 2.931868 37 H 4.821446 2.724615 2.720688 4.572140 2.154543 38 H 6.850668 5.055191 4.635672 2.665215 3.396867 39 H 6.158610 5.872276 4.619214 2.667321 3.396757 40 H 3.755215 4.025556 2.674395 4.583208 2.142974 41 H 4.854298 7.113546 6.283889 9.831015 6.940135 42 H 7.578763 9.968639 9.583917 13.945079 10.595755 43 H 6.468343 8.672489 8.596909 13.567721 9.808812 44 H 3.048631 4.664230 4.601533 9.545534 5.746814 45 H 2.623719 3.921159 3.447095 7.860762 4.309399 46 H 2.745404 4.788851 4.146211 8.476021 5.019538 47 H 2.700404 4.529768 4.397024 9.376747 5.560069 48 H 3.427385 5.715319 5.377433 10.153532 6.477805 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.404596 1.398268 0.000000 24 C 2.781101 2.419658 1.397063 0.000000 25 C 2.408083 2.781686 2.404970 1.382452 0.000000 26 C 8.012449 9.055129 9.014470 7.910552 6.698777 27 C 8.711311 9.628078 9.391923 8.172092 7.077765 28 C 10.088180 11.009954 10.756651 9.518526 8.444000 29 C 10.817998 11.836856 11.712424 10.534384 9.382394 30 C 10.270958 11.383531 11.419737 10.340001 9.106589 31 C 8.913538 10.045163 10.136051 9.105657 7.844971 32 H 8.884830 9.448793 9.195366 8.332804 7.696043 33 H 8.970480 10.023289 10.224530 9.402788 8.275961 34 H 5.160141 6.037400 5.860565 4.728365 3.550116 35 H 6.797742 8.060809 8.379146 7.515205 6.143315 36 H 2.914652 4.237244 5.264566 5.281149 4.286394 37 H 1.080911 2.127270 3.379598 3.861839 3.392033 38 H 2.141190 1.080230 2.150210 3.397235 3.861886 39 H 3.861383 3.397573 2.149293 1.080297 2.142014 40 H 3.384853 3.861409 3.385385 2.138042 1.079761 41 H 8.296197 9.100886 8.731712 7.455302 6.458660 42 H 11.893052 12.903369 12.753404 11.555909 10.423188 43 H 10.977236 12.140148 12.261863 11.232533 9.969199 44 H 6.693379 7.867918 8.214058 7.466625 6.219635 45 H 5.285081 6.337750 6.570877 5.816580 4.651678 46 H 6.373612 7.347295 7.215666 6.057303 4.837051 47 H 6.758622 7.900296 8.040137 7.069635 5.768714 48 H 7.786264 8.873110 8.855235 7.735305 6.465286 26 27 28 29 30 26 C 0.000000 27 C 1.390896 0.000000 28 C 2.398590 1.382562 0.000000 29 C 2.816306 2.424631 1.382366 0.000000 30 C 2.437235 2.783468 2.377493 1.387778 0.000000 31 C 1.389705 2.373245 2.711715 2.385324 1.380172 32 H 5.174462 5.173932 5.768417 6.330225 6.324686 33 H 3.350741 4.241603 4.664870 4.385842 3.517390 34 H 3.182824 3.590696 4.972605 5.854488 5.615837 35 H 2.706196 3.936743 4.874399 4.944098 4.031915 36 H 7.235256 8.262339 9.532774 9.935241 9.105392 37 H 8.310272 9.146752 10.505415 11.119405 10.449433 38 H 10.030182 10.650130 12.032685 12.826998 12.325225 39 H 8.137277 8.217068 9.515996 10.626568 10.571985 40 H 5.881704 6.140389 7.487941 8.481619 8.302278 41 H 2.140849 1.078112 2.142344 3.396451 3.861487 42 H 3.895656 3.395254 2.139421 1.079618 2.158825 43 H 3.400186 3.862770 3.372066 2.159626 1.079896 44 H 2.889535 4.185911 5.163882 5.224043 4.252686 45 H 3.444655 4.433465 5.669884 6.125290 5.452759 46 H 3.360209 3.616918 4.722685 5.488420 5.325225 47 H 3.997699 4.616309 5.527942 5.915154 5.448629 48 H 2.664249 3.042086 3.799554 4.217385 3.951571 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903860 4.150566 0.000000 34 H 4.417715 5.335046 5.210242 0.000000 35 H 2.797282 7.017098 4.408860 3.506304 0.000000 36 H 7.756136 9.311468 8.043018 5.277368 5.197236 37 H 9.074320 9.307963 9.027377 5.700215 6.818711 38 H 10.972614 10.249520 10.819395 7.063138 8.932288 39 H 9.409531 8.365235 9.785826 4.992836 8.045299 40 H 7.097559 7.196441 7.760022 2.739044 5.590671 41 H 3.357747 5.077532 4.935771 3.150845 4.414919 42 H 3.376618 7.019891 5.158906 6.903355 5.941992 43 H 2.128760 7.008849 3.760356 6.533424 4.522271 44 H 2.962787 5.150195 2.558252 3.528503 2.456251 45 H 4.131876 4.666037 3.717760 2.380957 3.252530 46 H 4.352301 7.433318 6.367619 2.574693 3.053714 47 H 4.500819 8.585410 6.689641 3.865249 2.512512 48 H 3.200014 7.614320 5.754194 3.670026 2.478623 36 37 38 39 40 36 H 0.000000 37 H 2.278378 0.000000 38 H 4.693075 2.452567 0.000000 39 H 6.294608 4.942091 4.287962 0.000000 40 H 4.756863 4.283355 4.941624 2.468998 0.000000 41 H 8.186824 8.843489 10.146943 7.395968 5.469842 42 H 10.990317 12.197798 13.898188 11.609663 9.503116 43 H 9.597291 11.070305 13.047698 11.518683 9.211173 44 H 5.526611 6.686672 8.667150 8.015645 5.812941 45 H 4.820255 5.457266 7.179227 6.352313 4.311768 46 H 5.805907 6.817081 8.371132 6.278087 3.954940 47 H 5.432218 6.955062 8.830450 7.477261 5.103715 48 H 6.719533 8.079306 9.864301 7.987490 5.617874 41 42 43 44 45 41 H 0.000000 42 H 4.276065 0.000000 43 H 4.940850 2.519410 0.000000 44 H 4.644300 6.233489 4.705237 0.000000 45 H 4.475133 7.182197 6.118813 1.768466 0.000000 46 H 3.381114 6.440835 6.188161 4.649240 4.322179 47 H 4.729589 6.819358 6.074368 4.773285 4.901352 48 H 3.322125 5.107304 4.707136 4.427720 4.771894 46 47 48 46 H 0.000000 47 H 1.770307 0.000000 48 H 1.767829 1.767703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392885 0.0703493 0.0656641 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8885424876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8487133460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000227 -0.000188 0.000257 Rot= 1.000000 0.000008 -0.000006 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3194 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2754 394. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026321 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003966 -0.000011350 -0.000004612 2 9 -0.000004456 0.000012336 0.000001015 3 9 -0.000010448 0.000004813 0.000006667 4 8 0.000004081 0.000010354 -0.000003485 5 7 -0.000009980 -0.000022849 0.000010801 6 7 0.000001761 0.000007798 -0.000001443 7 7 -0.000002573 -0.000015368 0.000017402 8 7 -0.000002223 -0.000002629 0.000000859 9 7 -0.000012360 -0.000007692 -0.000006652 10 6 0.000016553 0.000011498 -0.000011535 11 6 -0.000003014 0.000000492 -0.000006583 12 6 0.000007957 0.000016419 0.000001717 13 6 -0.000011720 -0.000017213 0.000006263 14 6 0.000026522 0.000018868 0.000007326 15 6 -0.000014538 -0.000004846 -0.000002560 16 6 -0.000016836 0.000003933 0.000003250 17 6 0.000003770 0.000005772 0.000008291 18 6 -0.000003087 -0.000005471 -0.000001672 19 6 0.000012868 0.000008096 0.000005483 20 6 -0.000001238 0.000000189 -0.000005045 21 6 0.000003623 -0.000004749 0.000002832 22 6 -0.000011042 0.000003927 -0.000009937 23 6 0.000001252 -0.000012539 0.000001664 24 6 -0.000011744 0.000002496 -0.000002876 25 6 0.000000730 -0.000000324 0.000000754 26 6 0.000009032 -0.000004055 -0.000008081 27 6 -0.000001781 -0.000003948 0.000009116 28 6 0.000008138 0.000000621 -0.000018021 29 6 0.000006957 -0.000001986 0.000002672 30 6 -0.000001544 0.000000206 0.000009025 31 6 0.000001937 0.000004140 -0.000013149 32 1 0.000003691 -0.000003133 0.000003069 33 1 0.000002777 0.000003268 -0.000001918 34 1 -0.000005686 0.000001119 -0.000004270 35 1 0.000002274 0.000001704 -0.000000544 36 1 -0.000001984 0.000002720 0.000000514 37 1 -0.000001946 0.000000343 0.000000570 38 1 -0.000000848 -0.000002713 0.000001367 39 1 0.000000251 -0.000003181 -0.000001052 40 1 0.000000144 -0.000002267 -0.000000738 41 1 -0.000001034 0.000002304 0.000004497 42 1 0.000002626 0.000001209 0.000000994 43 1 0.000000951 0.000002808 0.000000913 44 1 0.000000015 -0.000000584 -0.000001795 45 1 0.000002745 -0.000004128 -0.000000885 46 1 0.000003751 0.000003078 0.000000657 47 1 0.000001882 0.000000659 0.000000794 48 1 -0.000000168 -0.000000144 -0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026522 RMS 0.000007281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020868 RMS 0.000004528 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= -2.77D-08 DEPred=-2.86D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 2.10D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00113 0.00236 0.00393 0.00565 0.00830 Eigenvalues --- 0.01110 0.01214 0.01357 0.01688 0.01759 Eigenvalues --- 0.01844 0.01880 0.01941 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02246 0.02256 0.02260 0.02267 0.02281 Eigenvalues --- 0.02300 0.02309 0.02316 0.02320 0.02328 Eigenvalues --- 0.02384 0.02458 0.02545 0.02589 0.03665 Eigenvalues --- 0.04281 0.04622 0.04973 0.05363 0.05503 Eigenvalues --- 0.05632 0.05704 0.05942 0.06014 0.06577 Eigenvalues --- 0.07335 0.08134 0.08236 0.09669 0.12782 Eigenvalues --- 0.15651 0.15847 0.15885 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16015 0.16038 0.16182 0.16407 0.17180 Eigenvalues --- 0.19118 0.19867 0.21255 0.22041 0.22403 Eigenvalues --- 0.22592 0.22955 0.23484 0.23558 0.23975 Eigenvalues --- 0.24280 0.24607 0.24783 0.24952 0.24991 Eigenvalues --- 0.25021 0.25233 0.25867 0.26350 0.26588 Eigenvalues --- 0.29456 0.29893 0.30459 0.31033 0.31352 Eigenvalues --- 0.33483 0.33950 0.34975 0.34987 0.35051 Eigenvalues --- 0.35134 0.35173 0.35383 0.35844 0.35950 Eigenvalues --- 0.35973 0.35996 0.36009 0.36038 0.36125 Eigenvalues --- 0.36323 0.36451 0.36492 0.36899 0.37739 Eigenvalues --- 0.39034 0.40685 0.41504 0.42184 0.42915 Eigenvalues --- 0.43647 0.44316 0.46107 0.46341 0.47121 Eigenvalues --- 0.47287 0.47426 0.47705 0.47907 0.48416 Eigenvalues --- 0.48868 0.49685 0.50162 0.51641 0.53015 Eigenvalues --- 0.53355 0.53651 0.54514 0.56850 0.60376 Eigenvalues --- 0.64539 0.68692 1.28943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.34684890D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65389 -0.40091 -0.25298 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075495 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27474 -0.00000 0.00001 -0.00001 -0.00001 3.27473 R2 3.23694 0.00000 -0.00000 0.00000 0.00000 3.23695 R3 2.56479 0.00001 -0.00000 0.00001 0.00001 2.56480 R4 2.53580 -0.00001 0.00001 -0.00001 -0.00000 2.53579 R5 2.65101 -0.00001 0.00004 -0.00002 0.00002 2.65103 R6 1.83467 -0.00000 -0.00000 -0.00000 -0.00000 1.83466 R7 2.54790 0.00001 0.00002 0.00001 0.00002 2.54792 R8 2.54014 0.00000 -0.00001 0.00001 -0.00001 2.54013 R9 2.72196 -0.00001 0.00001 -0.00001 -0.00000 2.72196 R10 2.49179 0.00001 0.00000 0.00001 0.00001 2.49180 R11 2.56295 -0.00001 -0.00001 -0.00001 -0.00002 2.56293 R12 2.48789 -0.00000 0.00001 -0.00000 0.00001 2.48790 R13 2.45806 0.00000 -0.00002 0.00001 -0.00001 2.45805 R14 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R15 2.19011 -0.00001 -0.00001 -0.00000 -0.00001 2.19010 R16 2.03555 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92450 -0.00000 -0.00003 0.00002 -0.00001 2.92449 R19 2.05373 0.00000 0.00001 -0.00000 0.00001 2.05374 R20 2.05517 0.00000 -0.00000 0.00000 -0.00000 2.05517 R21 2.94988 -0.00001 -0.00005 -0.00002 -0.00007 2.94981 R22 2.86648 0.00001 -0.00001 0.00002 0.00001 2.86649 R23 2.88936 0.00001 0.00001 0.00002 0.00003 2.88939 R24 2.83321 0.00001 0.00001 0.00001 0.00002 2.83323 R25 2.05982 -0.00000 0.00002 -0.00001 0.00001 2.05983 R26 2.05628 0.00000 0.00000 0.00001 0.00001 2.05629 R27 2.05710 -0.00000 0.00000 -0.00000 0.00000 2.05711 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77067 -0.00000 0.00000 -0.00001 -0.00000 2.77067 R32 2.69794 0.00000 0.00001 -0.00000 0.00001 2.69795 R33 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R34 2.64127 -0.00000 -0.00001 -0.00000 -0.00001 2.64126 R35 2.61006 -0.00001 -0.00000 -0.00001 -0.00001 2.61005 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64234 0.00000 -0.00001 0.00000 -0.00000 2.64234 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64007 0.00000 -0.00001 0.00000 -0.00001 2.64006 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04146 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62841 -0.00001 -0.00000 -0.00001 -0.00001 2.62840 R44 2.62616 0.00001 -0.00000 0.00002 0.00002 2.62618 R45 2.61266 0.00001 -0.00000 0.00001 0.00001 2.61267 R46 2.03734 -0.00000 -0.00001 0.00000 -0.00000 2.03733 R47 2.61229 -0.00001 -0.00001 -0.00001 -0.00002 2.61228 R48 2.62252 0.00000 0.00001 0.00000 0.00001 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60815 -0.00001 -0.00000 -0.00001 -0.00001 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56142 0.00000 -0.00001 0.00001 0.00000 1.56143 A2 1.85981 -0.00001 -0.00001 -0.00005 -0.00006 1.85976 A3 1.91584 -0.00001 -0.00001 -0.00001 -0.00002 1.91582 A4 2.12418 0.00002 -0.00002 0.00003 0.00001 2.12419 A5 2.24057 -0.00001 0.00003 -0.00002 0.00001 2.24058 A6 1.78310 0.00001 0.00000 0.00002 0.00002 1.78313 A7 1.78458 0.00001 0.00000 0.00002 0.00003 1.78460 A8 1.95901 0.00000 0.00002 0.00001 0.00003 1.95904 A9 2.01346 -0.00001 -0.00000 -0.00002 -0.00003 2.01343 A10 2.12053 0.00000 0.00001 -0.00000 0.00001 2.12054 A11 2.14917 0.00001 -0.00000 0.00002 0.00002 2.14919 A12 1.92777 -0.00000 0.00001 -0.00001 -0.00000 1.92777 A13 2.13791 0.00001 0.00003 0.00002 0.00005 2.13795 A14 2.21745 -0.00000 -0.00004 -0.00001 -0.00005 2.21740 A15 1.97307 0.00000 0.00000 0.00001 0.00002 1.97309 A16 1.88152 0.00000 0.00002 0.00001 0.00003 1.88154 A17 1.88255 0.00000 -0.00006 0.00000 -0.00006 1.88249 A18 1.92938 -0.00000 0.00003 0.00000 0.00003 1.92942 A19 1.89595 -0.00000 -0.00003 -0.00003 -0.00006 1.89588 A20 1.89972 0.00000 0.00004 0.00000 0.00004 1.89976 A21 1.91678 -0.00000 -0.00003 -0.00004 -0.00007 1.91671 A22 1.92778 0.00000 0.00002 -0.00001 0.00001 1.92780 A23 1.86520 -0.00001 0.00001 -0.00007 -0.00006 1.86513 A24 1.90165 -0.00000 -0.00001 0.00002 0.00001 1.90166 A25 1.93891 0.00000 0.00003 0.00006 0.00009 1.93900 A26 1.91354 0.00000 -0.00002 0.00004 0.00002 1.91356 A27 1.94029 -0.00000 0.00003 0.00000 0.00003 1.94032 A28 1.91766 0.00001 0.00005 0.00004 0.00010 1.91776 A29 1.87939 -0.00000 -0.00003 0.00001 -0.00002 1.87936 A30 1.91657 -0.00001 -0.00005 -0.00005 -0.00010 1.91647 A31 1.91282 0.00000 0.00000 -0.00001 -0.00000 1.91282 A32 1.89626 -0.00000 -0.00001 0.00000 -0.00001 1.89626 A33 1.91651 -0.00001 -0.00002 -0.00003 -0.00005 1.91647 A34 1.92846 0.00000 0.00002 0.00001 0.00003 1.92849 A35 1.92790 0.00000 0.00002 0.00001 0.00003 1.92793 A36 1.89959 0.00000 -0.00000 0.00000 -0.00000 1.89958 A37 1.89575 -0.00000 -0.00001 -0.00001 -0.00002 1.89573 A38 1.89499 -0.00000 -0.00000 0.00001 0.00001 1.89500 A39 1.98534 -0.00000 -0.00000 -0.00001 -0.00001 1.98532 A40 2.14713 0.00001 -0.00002 0.00003 0.00001 2.14714 A41 2.15070 -0.00001 0.00003 -0.00002 0.00000 2.15070 A42 1.92921 -0.00000 0.00002 -0.00001 0.00001 1.92922 A43 2.10785 0.00000 -0.00003 -0.00000 -0.00003 2.10781 A44 2.24592 0.00000 0.00001 0.00001 0.00002 2.24594 A45 1.98974 0.00000 -0.00003 0.00000 -0.00003 1.98971 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20816 0.00000 0.00003 -0.00000 0.00003 2.20819 A48 2.11616 -0.00000 0.00001 -0.00001 0.00000 2.11616 A49 2.09152 0.00000 0.00001 0.00001 0.00002 2.09154 A50 2.07551 -0.00000 -0.00002 -0.00000 -0.00002 2.07548 A51 2.10840 0.00000 0.00001 0.00000 0.00001 2.10841 A52 2.09709 0.00000 0.00002 -0.00000 0.00001 2.09711 A53 2.07758 -0.00000 -0.00003 -0.00000 -0.00003 2.07755 A54 2.09081 0.00000 0.00001 0.00000 0.00001 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D79 -0.00787 -0.00000 0.00004 -0.00001 0.00003 -0.00783 D80 3.11707 -0.00000 0.00007 -0.00001 0.00006 3.11713 D81 -3.13691 0.00000 -0.00002 -0.00000 -0.00002 -3.13693 D82 -0.00250 -0.00000 -0.00002 -0.00001 -0.00002 -0.00253 D83 0.00486 -0.00000 -0.00003 0.00000 -0.00003 0.00484 D84 3.13927 -0.00000 -0.00003 -0.00000 -0.00003 3.13924 D85 0.00534 0.00000 -0.00003 0.00001 -0.00002 0.00532 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.11978 0.00000 -0.00006 0.00001 -0.00005 -3.11983 D88 0.01347 0.00000 -0.00003 0.00000 -0.00003 0.01344 D89 3.13948 -0.00000 0.00002 -0.00002 0.00000 3.13949 D90 0.00026 -0.00000 0.00001 -0.00001 -0.00001 0.00025 D91 0.00619 -0.00000 -0.00000 -0.00001 -0.00001 0.00617 D92 -3.13303 -0.00000 -0.00002 -0.00000 -0.00002 -3.13306 D93 3.14075 0.00000 -0.00001 0.00002 0.00001 3.14075 D94 0.00164 0.00000 -0.00001 0.00001 -0.00001 0.00163 D95 -0.00322 0.00000 0.00001 0.00001 0.00001 -0.00320 D96 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D97 0.00061 -0.00000 0.00001 -0.00000 0.00000 0.00061 D98 -3.13374 0.00000 0.00001 0.00000 0.00001 -3.13373 D99 3.13970 0.00000 0.00001 0.00001 0.00001 3.13972 D100 0.00536 0.00000 0.00001 0.00001 0.00002 0.00538 D101 3.13391 0.00000 -0.00003 0.00000 -0.00002 3.13389 D102 -0.01319 -0.00000 -0.00005 -0.00001 -0.00006 -0.01325 D103 -0.00310 -0.00000 -0.00000 -0.00001 -0.00002 -0.00312 D104 3.13298 -0.00000 -0.00002 -0.00003 -0.00005 3.13293 D105 0.03030 0.00000 0.00002 0.00003 0.00006 0.03035 D106 -3.13419 -0.00000 0.00004 -0.00002 0.00002 -3.13418 D107 -3.11597 0.00000 -0.00000 0.00005 0.00005 -3.11592 D108 0.00273 0.00000 0.00001 -0.00000 0.00001 0.00274 D109 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14053 D110 -0.00079 0.00000 -0.00001 0.00002 0.00002 -0.00078 D111 0.00661 0.00000 0.00002 0.00002 0.00005 0.00665 D112 -3.13683 0.00000 0.00001 0.00004 0.00005 -3.13678 D113 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D114 -0.00316 -0.00000 -0.00000 -0.00001 -0.00001 -0.00318 D115 0.00515 -0.00000 0.00001 -0.00001 -0.00000 0.00515 D116 3.14027 -0.00000 0.00001 -0.00002 -0.00002 3.14026 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D118 3.13200 -0.00000 0.00000 -0.00002 -0.00001 3.13199 D119 -3.14047 0.00000 -0.00000 0.00001 0.00001 -3.14046 D120 -0.00302 -0.00000 0.00000 -0.00001 -0.00000 -0.00302 D121 3.12053 -0.00000 0.00001 -0.00004 -0.00004 3.12049 D122 0.00161 0.00000 -0.00001 0.00001 0.00000 0.00161 D123 -0.01702 -0.00000 0.00000 -0.00003 -0.00003 -0.01704 D124 -3.13594 0.00000 -0.00001 0.00002 0.00001 -3.13592 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004448 0.000006 NO RMS Displacement 0.000755 0.000004 NO Predicted change in Energy=-2.118865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900669 8.092459 6.695092 2 9 0 -1.722179 11.017631 3.033413 3 9 0 2.311697 9.208470 -0.085566 4 8 0 1.182158 8.320832 4.471500 5 7 0 1.081321 11.279487 4.988906 6 7 0 2.355592 11.068269 5.375610 7 7 0 2.182089 13.005940 4.224350 8 7 0 -0.474775 7.323500 6.509731 9 7 0 3.565127 4.010585 12.040625 10 6 0 2.971598 12.130337 4.894715 11 6 0 0.999880 12.431739 4.301523 12 6 0 0.044773 10.310233 5.235610 13 6 0 0.064142 9.133337 4.230861 14 6 0 -1.252641 8.310056 4.388747 15 6 0 -1.246992 7.079842 3.480793 16 6 0 -1.420922 7.886494 5.817073 17 6 0 -2.169352 7.370197 8.065349 18 6 0 -0.874192 7.027349 7.792938 19 6 0 2.814146 4.523626 11.322302 20 6 0 0.071351 6.388464 8.713505 21 6 0 -0.192459 6.308727 10.084364 22 6 0 0.700602 5.696820 10.942074 23 6 0 1.887147 5.154703 10.438717 24 6 0 2.164396 5.234367 9.071764 25 6 0 1.261881 5.845952 8.221705 26 6 0 0.183697 9.635166 2.804395 27 6 0 1.216960 9.191842 1.985612 28 6 0 1.306539 9.651926 0.684925 29 6 0 0.400488 10.547844 0.148911 30 6 0 -0.631745 11.001320 0.958108 31 6 0 -0.717985 10.539192 2.255743 32 1 0 4.028187 12.281800 5.039534 33 1 0 0.071653 12.800317 3.897516 34 1 0 1.026338 7.880889 5.322820 35 1 0 -2.084252 8.960560 4.117831 36 1 0 -2.727284 7.222825 8.973591 37 1 0 -1.096280 6.741592 10.489466 38 1 0 0.491581 5.641309 12.000436 39 1 0 3.081882 4.815628 8.684566 40 1 0 1.469370 5.902957 7.163603 41 1 0 1.944195 8.496231 2.372365 42 1 0 0.507585 10.882958 -0.871774 43 1 0 -1.364657 11.708140 0.598350 44 1 0 -0.910035 10.827985 5.198267 45 1 0 0.190527 9.913802 6.237789 46 1 0 -0.389509 6.452369 3.715426 47 1 0 -2.156685 6.498608 3.620853 48 1 0 -1.183644 7.378337 2.435922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832532 0.000000 3 F 8.625054 5.410476 0.000000 4 O 4.654674 4.216158 4.778139 0.000000 5 N 5.378147 3.428138 5.617224 3.005248 0.000000 6 N 6.182617 4.702835 5.769335 3.121342 1.348302 7 N 7.488744 4.540375 5.745690 4.796998 2.185607 8 N 2.551590 5.223734 7.403747 2.809712 4.514884 9 N 9.329680 12.577129 13.252683 9.030417 10.427510 10 C 7.350465 5.170503 5.811711 4.230075 2.075082 11 C 6.306569 3.319248 5.599721 4.118456 1.344178 12 C 3.965380 2.910704 5.887932 2.415621 1.440398 13 C 3.993240 2.859263 4.867103 1.402865 2.493040 14 C 2.842987 3.064042 5.790607 2.436229 3.824276 15 C 3.753899 3.991507 5.469391 2.902124 5.033137 16 C 1.732914 4.200421 7.107827 2.962303 4.296450 17 C 1.712918 6.230900 9.481374 5.005205 5.942552 18 C 2.538963 6.268533 8.773711 4.115048 5.455942 19 C 8.173539 11.465427 12.342595 8.000978 9.421053 20 C 3.976240 7.543830 9.507641 4.791925 6.230151 21 C 4.690763 8.615668 10.867695 6.119018 7.231505 22 C 6.061773 9.835030 11.684869 6.998976 8.170149 23 C 6.750431 10.111364 11.286001 6.791838 8.237887 24 C 6.282685 9.220265 9.983581 5.626143 7.374704 25 C 4.970327 7.910072 9.023269 4.493931 6.325100 26 C 5.199114 2.365590 3.614185 2.345983 2.877779 27 C 6.351592 3.615236 2.342755 2.634295 3.660115 28 C 7.500310 4.068621 1.341884 4.015648 4.606944 29 C 7.731690 3.612030 2.345554 4.924974 4.942103 30 C 6.820739 2.344398 3.601031 4.776943 4.388543 31 C 5.518916 1.357232 4.053582 3.666231 3.354955 32 H 8.264412 6.220076 6.217584 4.910378 3.113072 33 H 6.230976 2.672541 5.812410 4.650641 2.126848 34 H 4.165246 4.757612 5.715353 0.970863 3.415404 35 H 2.839438 2.353423 6.087231 3.347203 4.019583 36 H 2.444971 7.120148 10.554736 6.062852 6.843953 37 H 4.413381 8.617945 11.381173 6.625797 7.455910 38 H 6.757379 10.687052 12.732200 8.021323 9.016563 39 H 7.105388 9.668473 9.838976 5.800460 7.709839 40 H 4.910260 7.307827 8.011640 3.629880 5.812655 41 H 6.505514 4.498526 2.585298 2.240052 3.916293 42 H 8.755601 4.498941 2.583961 5.964069 5.902032 43 H 7.252776 2.556200 4.497963 5.741203 5.044159 44 H 3.699488 2.319944 6.396975 3.345337 2.052604 45 H 3.616892 3.891646 6.706838 2.576948 2.053854 46 H 4.227792 4.804452 5.416655 2.555961 5.204437 47 H 3.541866 4.577712 6.406819 3.897688 5.934059 48 H 4.647437 3.727127 4.682382 3.260198 5.183316 6 7 8 9 10 6 N 0.000000 7 N 2.260547 0.000000 8 N 4.829130 6.676228 0.000000 9 N 9.782449 11.996807 7.608352 0.000000 10 C 1.318602 1.356243 6.131186 10.832667 0.000000 11 C 2.202423 1.316541 5.757160 11.721350 2.080959 12 C 2.436001 3.585750 3.288448 9.919007 3.463421 13 C 3.210164 4.413932 2.959593 9.974563 4.228003 14 C 4.647686 5.820285 2.465145 10.012372 5.717932 15 C 5.698815 6.886952 3.135307 10.288225 6.730763 16 C 4.957886 6.459658 1.300742 8.866565 6.176987 17 C 6.433160 8.090112 2.300808 7.744293 7.690332 18 C 5.709992 7.603895 1.376176 6.844798 7.016429 19 C 8.854703 11.078360 6.466618 1.158953 9.959955 20 C 6.185457 8.270352 2.455436 5.378709 7.480888 21 C 7.163670 9.210370 3.726590 4.819530 8.416345 22 C 7.910562 10.037224 4.865519 3.500815 9.116914 23 C 7.799023 10.017349 5.071419 2.586645 8.976161 24 C 6.908873 9.159426 4.230097 3.503402 8.102698 25 C 6.047235 8.251731 2.851312 4.822621 7.313377 26 C 3.658150 4.167968 4.416661 11.330399 4.285756 27 C 4.038509 4.526673 5.178834 11.552602 4.491814 28 C 5.010894 4.954142 6.520966 12.879358 5.161131 29 C 5.604610 5.081883 7.184880 13.934259 5.624726 30 C 5.333197 4.754419 6.661195 13.758863 5.454873 31 C 4.411391 4.286104 5.338187 12.518454 4.807176 32 H 2.093605 2.144058 6.857324 10.846322 1.077170 33 H 3.225077 2.145469 6.092435 12.480944 3.138942 34 H 3.453852 5.367359 1.993183 8.158040 4.693092 35 H 5.073131 5.880315 3.315352 10.917344 6.017695 36 H 7.319053 8.949953 3.339841 7.701923 8.555592 37 H 7.535720 9.446769 4.069788 5.620784 8.768548 38 H 8.764403 10.842654 5.823355 3.479592 9.937265 39 H 7.111414 9.369332 4.865094 3.484933 8.238938 40 H 5.537396 7.720074 2.495034 5.635478 6.795940 41 H 3.975439 4.880975 4.934016 10.780710 4.541424 42 H 6.517613 5.769012 8.253568 14.943498 6.393725 43 H 6.088670 5.235605 7.413594 14.645163 6.118832 44 H 3.279253 3.905539 3.767068 10.645275 4.105525 45 H 2.600702 4.193039 2.688167 8.939173 3.801477 46 H 5.621239 7.058429 2.928187 9.534695 6.702767 47 H 6.657448 7.844395 3.443091 10.479597 7.722589 48 H 5.897758 6.796804 4.135386 11.231335 6.774452 11 12 13 14 15 11 C 0.000000 12 C 2.507097 0.000000 13 C 3.429294 1.547572 0.000000 14 C 4.697843 2.530053 1.560973 0.000000 15 C 5.862153 3.896597 2.549219 1.528999 0.000000 16 C 5.368094 2.891517 2.505215 1.499279 2.477730 17 C 7.059011 4.642584 4.774982 3.903985 4.685425 18 C 6.701459 4.261661 4.243118 3.657469 4.328549 19 C 10.729453 8.843194 8.893846 8.885381 9.193278 20 C 7.539823 5.241826 5.256280 4.914164 5.440341 21 C 8.506128 6.291165 6.504442 6.129385 6.731554 22 C 9.462856 7.367322 7.566711 7.320537 7.834322 23 C 9.560735 7.552891 7.595417 7.511103 7.870305 24 C 8.712833 6.706214 6.561050 6.562519 6.804580 25 C 7.668707 5.507079 5.307383 5.204440 5.503923 26 C 3.275419 2.527018 1.516882 2.515781 3.005672 27 C 3.988421 3.631434 2.524590 3.556900 3.573118 28 C 4.571781 4.768034 3.792907 4.697692 4.577446 29 C 4.599186 5.104654 4.333159 5.071167 5.083568 30 C 3.985815 4.385465 3.832040 4.404282 4.703239 31 C 3.273838 3.084450 2.547399 3.131231 3.707789 32 H 3.120543 4.448945 5.126444 6.639685 7.570836 33 H 1.077347 2.826965 3.682108 4.707176 5.885263 34 H 4.664116 2.621600 1.920109 2.500084 3.033606 35 H 4.647010 2.757498 2.158292 1.090013 2.154976 36 H 7.927974 5.584702 5.825428 4.937352 5.690566 37 H 8.663850 6.452922 6.799791 6.301056 7.018449 38 H 10.278209 8.231730 8.528967 8.252414 8.813418 39 H 9.030557 7.163101 6.898178 7.032295 7.137581 40 H 7.144013 5.017043 4.583775 4.572012 4.725121 41 H 4.483481 3.885432 2.719285 3.784206 3.663119 42 H 5.422553 6.151613 5.412458 6.114843 6.040453 43 H 4.452877 5.044285 4.676132 5.091820 5.453757 44 H 2.650274 1.086793 2.180992 2.666959 4.136645 45 H 3.277833 1.087550 2.157049 2.841424 4.206996 46 H 6.166586 4.169254 2.767501 2.156237 1.088142 47 H 6.754943 4.688533 3.499425 2.165248 1.088573 48 H 5.812497 4.235950 2.803355 2.164806 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.425171 0.000000 18 C 2.222856 1.367184 0.000000 19 C 7.717009 6.598937 5.685849 0.000000 20 C 3.586125 2.530742 1.466174 4.219760 0.000000 21 C 4.712562 3.018484 2.496359 3.709279 1.398288 22 C 5.963320 4.394585 3.763953 2.447044 2.416785 23 C 6.305997 5.195813 4.258162 1.427693 2.792067 24 C 5.520987 4.935181 3.752758 2.447907 2.416842 25 C 4.140470 3.757809 2.478375 3.711035 1.397694 26 C 3.835216 6.192298 5.727600 10.276276 6.743239 27 C 4.831403 7.193657 6.540871 10.560162 7.378069 28 C 6.074103 8.471054 7.884658 11.904878 8.754083 29 C 6.521378 8.909068 8.511747 12.921362 9.526859 30 C 5.825331 8.127863 7.909876 12.698473 9.050910 31 C 4.495998 6.774992 6.558809 11.439645 7.717142 32 H 7.043868 8.466929 7.695701 10.056656 7.992874 33 H 5.482530 7.202717 7.028235 11.452175 8.019077 34 H 2.496677 4.242017 3.231413 7.103609 3.825713 35 H 2.116848 4.256688 4.325270 9.776763 5.690564 36 H 3.480035 1.076063 2.205925 6.596178 2.931921 37 H 4.821561 2.724513 2.720706 4.572135 2.154553 38 H 6.850731 5.055149 4.635675 2.665219 3.396874 39 H 6.158569 5.872368 4.619224 2.667320 3.396756 40 H 3.755176 4.025697 2.674434 4.583203 2.142981 41 H 4.854050 7.113318 6.283593 9.830554 6.939761 42 H 7.578826 9.968834 9.583959 13.944778 10.595676 43 H 6.468633 8.673025 8.597236 13.567711 9.809017 44 H 3.048982 4.665012 4.602003 9.545589 5.747117 45 H 2.623690 3.921598 3.447278 7.860639 4.309452 46 H 2.745441 4.788745 4.146279 8.476321 5.019688 47 H 2.700177 4.529168 4.396664 9.376675 5.559800 48 H 3.427346 5.715079 5.377413 10.153789 6.477878 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404599 1.398266 0.000000 24 C 2.781074 2.419631 1.397059 0.000000 25 C 2.408063 2.781670 2.404980 1.382451 0.000000 26 C 8.012780 9.055363 9.014387 7.910128 6.698348 27 C 8.711407 9.628086 9.391626 8.171463 7.077136 28 C 10.088281 11.009956 10.756327 9.517868 8.443368 29 C 10.818268 11.837013 11.712226 10.533837 9.381886 30 C 10.271415 11.383869 11.419707 10.339612 9.106233 31 C 8.914052 10.045562 10.136099 9.105352 7.844684 32 H 8.884919 9.448533 9.194061 8.330601 7.694076 33 H 8.971487 10.024023 10.224419 9.401915 8.275170 34 H 5.160375 6.037573 5.860503 4.727985 3.549646 35 H 6.797839 8.060875 8.379150 7.515116 6.143221 36 H 2.914572 4.237219 5.264665 5.281300 4.286554 37 H 1.080912 2.127249 3.379589 3.861814 3.392025 38 H 2.141189 1.080232 2.150199 3.397209 3.861872 39 H 3.861358 3.397549 2.149282 1.080299 2.142011 40 H 3.384844 3.861391 3.385380 2.138025 1.079759 41 H 8.296108 9.100723 8.731272 7.454542 6.457887 42 H 11.893301 12.903500 12.753169 11.555326 10.422655 43 H 10.977804 12.140589 12.261917 11.232217 9.968926 44 H 6.694218 7.868566 8.214175 7.466235 6.219247 45 H 5.285772 6.338250 6.570794 5.815899 4.650927 46 H 6.373604 7.347356 7.215937 6.057749 4.837497 47 H 6.758048 7.899825 8.040020 7.069829 5.768915 48 H 7.786217 8.873134 8.855452 7.735656 6.465606 26 27 28 29 30 26 C 0.000000 27 C 1.390891 0.000000 28 C 2.398585 1.382565 0.000000 29 C 2.816305 2.424631 1.382357 0.000000 30 C 2.437232 2.783467 2.377487 1.387784 0.000000 31 C 1.389717 2.373255 2.711717 2.385329 1.380165 32 H 5.175000 5.174677 5.769421 6.331271 6.325554 33 H 3.350470 4.241250 4.664553 4.385636 3.517283 34 H 3.182765 3.590528 4.972439 5.854371 5.615785 35 H 2.706252 3.936732 4.874453 4.944262 4.032162 36 H 7.235481 8.262321 9.532798 9.935476 9.105838 37 H 8.310922 9.147149 10.505836 11.120024 10.450256 38 H 10.030596 10.650313 12.032871 12.827355 12.325770 39 H 8.136574 8.216153 9.515034 10.625704 10.571281 40 H 5.880904 6.139387 7.486958 8.480766 8.301576 41 H 2.140835 1.078110 2.142355 3.396453 3.861484 42 H 3.895653 3.395253 2.139412 1.079616 2.158831 43 H 3.400185 3.862771 3.372062 2.159634 1.079898 44 H 2.889583 4.185956 5.163969 5.224169 4.252816 45 H 3.444689 4.433487 5.669952 6.125400 5.452876 46 H 3.359872 3.616312 4.722042 5.487899 5.324889 47 H 3.997748 4.616168 5.527840 5.915220 5.448860 48 H 2.664333 3.042118 3.799501 4.217306 3.951524 31 32 33 34 35 31 C 0.000000 32 H 5.771684 0.000000 33 H 2.903728 4.150569 0.000000 34 H 4.417714 5.334732 5.209959 0.000000 35 H 2.797523 7.017270 4.409104 3.506202 0.000000 36 H 7.756614 9.311629 8.044191 5.277391 5.197270 37 H 9.075190 9.308911 9.029176 5.700678 6.818917 38 H 10.973211 10.249774 10.820584 7.063445 8.932402 39 H 9.408929 8.362146 9.784303 4.992237 8.045152 40 H 7.096921 7.193668 7.758512 2.738061 5.590518 41 H 3.357751 5.078125 4.935347 3.150602 4.414820 42 H 3.376620 7.021037 5.158724 6.903225 5.942171 43 H 2.128750 7.009705 3.760364 6.533400 4.522584 44 H 2.962893 5.150224 2.558468 3.528516 2.456299 45 H 4.131973 4.665926 3.717926 2.380857 3.252309 46 H 4.352091 7.433140 6.367281 2.574686 3.053704 47 H 4.501078 8.585488 6.689811 3.865103 2.512656 48 H 3.200048 7.614849 5.754120 3.670252 2.478577 36 37 38 39 40 36 H 0.000000 37 H 2.278077 0.000000 38 H 4.692981 2.452541 0.000000 39 H 6.294802 4.942068 4.287937 0.000000 40 H 4.757101 4.283366 4.941608 2.468969 0.000000 41 H 8.186603 8.843674 10.146942 7.394935 5.468683 42 H 10.990549 12.198404 13.898523 11.608753 9.502249 43 H 9.597889 11.071260 13.048358 11.518043 9.210560 44 H 5.527445 6.688055 8.668082 8.014868 5.812057 45 H 4.820746 5.458529 7.180037 6.351223 4.310388 46 H 5.805781 6.816948 8.371113 6.278680 3.955655 47 H 5.431563 6.954231 8.829818 7.477713 5.104327 48 H 6.719235 8.079148 9.864257 7.987974 5.618380 41 42 43 44 45 41 H 0.000000 42 H 4.276067 0.000000 43 H 4.940849 2.519420 0.000000 44 H 4.644290 6.233625 4.705380 0.000000 45 H 4.475083 7.182317 6.118948 1.768494 0.000000 46 H 3.380438 6.440287 6.187908 4.649277 4.322068 47 H 4.729317 6.819425 6.074707 4.773455 4.901154 48 H 3.322213 5.107199 4.707084 4.427808 4.771910 46 47 48 46 H 0.000000 47 H 1.770309 0.000000 48 H 1.767822 1.767709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392613 0.0703531 0.0656636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8661911217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8263626803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000379 -0.000219 0.000256 Rot= 1.000000 0.000008 -0.000008 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2908 2706. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026322 A.U. after 7 cycles NFock= 7 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 0.000005585 0.000000890 0.000000920 2 9 -0.000000768 0.000001315 0.000004962 3 9 -0.000008034 0.000004081 0.000006276 4 8 -0.000002634 0.000004879 0.000002432 5 7 0.000004331 -0.000021385 0.000003016 6 7 0.000000566 -0.000003050 -0.000005581 7 7 -0.000004339 -0.000011575 -0.000002383 8 7 0.000007098 -0.000001429 0.000001927 9 7 -0.000000420 -0.000003733 -0.000001003 10 6 0.000001245 0.000007480 0.000005797 11 6 0.000001214 0.000015407 0.000000376 12 6 0.000006192 0.000016219 0.000002788 13 6 0.000007518 -0.000018066 0.000005123 14 6 0.000007567 0.000011332 0.000004568 15 6 -0.000006154 -0.000002583 -0.000005659 16 6 -0.000016270 -0.000000135 -0.000000260 17 6 0.000000334 -0.000002297 0.000004930 18 6 -0.000003477 0.000002299 -0.000003375 19 6 -0.000008400 -0.000000713 -0.000002715 20 6 -0.000002814 0.000000869 -0.000002920 21 6 -0.000000186 -0.000002221 0.000005249 22 6 -0.000009166 0.000002614 -0.000001051 23 6 0.000006606 -0.000005763 -0.000000252 24 6 -0.000004351 0.000000038 -0.000004126 25 6 0.000002041 -0.000003079 -0.000001553 26 6 0.000000096 0.000007136 -0.000002816 27 6 -0.000001622 -0.000000166 0.000001354 28 6 0.000012621 -0.000004098 -0.000015599 29 6 -0.000000670 0.000002098 0.000005279 30 6 0.000000085 0.000002352 0.000002212 31 6 0.000005063 0.000000480 -0.000004196 32 1 0.000002031 -0.000003941 0.000002202 33 1 0.000001255 -0.000000880 -0.000000876 34 1 -0.000000668 -0.000000845 -0.000000884 35 1 0.000001079 0.000003094 -0.000002310 36 1 -0.000002576 0.000000526 -0.000000239 37 1 -0.000000861 -0.000000546 -0.000000134 38 1 -0.000002098 -0.000001660 -0.000000128 39 1 -0.000001040 -0.000002372 -0.000002006 40 1 -0.000000344 -0.000001650 -0.000000777 41 1 -0.000001314 0.000000915 0.000001598 42 1 0.000002274 0.000001494 -0.000000419 43 1 0.000001993 0.000002075 0.000000753 44 1 0.000001876 -0.000001431 -0.000001543 45 1 -0.000002166 -0.000000811 0.000000885 46 1 0.000001345 0.000002309 0.000000626 47 1 0.000001539 0.000003200 0.000000800 48 1 -0.000001180 0.000001324 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021385 RMS 0.000005057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013401 RMS 0.000002739 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.63D-08 DEPred=-2.12D-08 R= 7.71D-01 Trust test= 7.71D-01 RLast= 2.47D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00123 0.00242 0.00379 0.00552 0.00807 Eigenvalues --- 0.01101 0.01217 0.01363 0.01688 0.01764 Eigenvalues --- 0.01843 0.01872 0.01941 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02229 Eigenvalues --- 0.02249 0.02257 0.02260 0.02264 0.02281 Eigenvalues --- 0.02300 0.02307 0.02313 0.02321 0.02345 Eigenvalues --- 0.02382 0.02479 0.02545 0.02602 0.03771 Eigenvalues --- 0.04552 0.04699 0.05011 0.05347 0.05509 Eigenvalues --- 0.05596 0.05707 0.05952 0.06163 0.06752 Eigenvalues --- 0.07383 0.08165 0.08301 0.09555 0.12771 Eigenvalues --- 0.15421 0.15723 0.15879 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16015 0.16086 0.16223 0.16432 0.17127 Eigenvalues --- 0.19042 0.19707 0.20865 0.22036 0.22352 Eigenvalues --- 0.22657 0.22936 0.23492 0.23556 0.23883 Eigenvalues --- 0.24455 0.24561 0.24811 0.24973 0.24994 Eigenvalues --- 0.25000 0.25345 0.25878 0.26346 0.26857 Eigenvalues --- 0.29415 0.29950 0.30565 0.31039 0.31635 Eigenvalues --- 0.33406 0.34405 0.34775 0.34993 0.35023 Eigenvalues --- 0.35073 0.35173 0.35300 0.35843 0.35950 Eigenvalues --- 0.35971 0.35997 0.36010 0.36059 0.36157 Eigenvalues --- 0.36336 0.36455 0.36497 0.36978 0.37736 Eigenvalues --- 0.39161 0.40278 0.41653 0.42179 0.42918 Eigenvalues --- 0.43709 0.44442 0.46106 0.46376 0.47005 Eigenvalues --- 0.47308 0.47521 0.47818 0.47927 0.48331 Eigenvalues --- 0.48871 0.50124 0.50629 0.51268 0.52774 Eigenvalues --- 0.53229 0.53657 0.54586 0.56629 0.60424 Eigenvalues --- 0.64546 0.69820 1.29171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.51288868D-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: 0.89385 0.10615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022222 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27473 -0.00000 0.00000 -0.00002 -0.00002 3.27472 R2 3.23695 -0.00000 -0.00000 0.00001 0.00001 3.23695 R3 2.56480 0.00000 -0.00000 0.00001 0.00001 2.56481 R4 2.53579 -0.00001 0.00000 -0.00002 -0.00002 2.53577 R5 2.65103 -0.00000 -0.00000 -0.00001 -0.00001 2.65102 R6 1.83466 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54792 -0.00000 -0.00000 -0.00000 -0.00000 2.54792 R8 2.54013 0.00001 0.00000 0.00001 0.00001 2.54014 R9 2.72196 -0.00001 0.00000 -0.00003 -0.00003 2.72193 R10 2.49180 0.00000 -0.00000 0.00001 0.00000 2.49180 R11 2.56293 0.00000 0.00000 -0.00001 -0.00001 2.56292 R12 2.48790 -0.00001 -0.00000 -0.00001 -0.00001 2.48789 R13 2.45805 0.00000 0.00000 0.00001 0.00001 2.45806 R14 2.60060 -0.00000 -0.00000 -0.00001 -0.00001 2.60059 R15 2.19010 0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03556 -0.00000 -0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92449 -0.00000 0.00000 0.00000 0.00000 2.92449 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05517 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94981 -0.00000 0.00001 -0.00003 -0.00003 2.94979 R22 2.86649 0.00001 -0.00000 0.00002 0.00002 2.86651 R23 2.88939 0.00000 -0.00000 0.00002 0.00001 2.88940 R24 2.83323 0.00000 -0.00000 0.00001 0.00001 2.83324 R25 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R26 2.05629 0.00000 -0.00000 0.00001 0.00000 2.05629 R27 2.05711 -0.00000 -0.00000 -0.00001 -0.00001 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77067 -0.00000 0.00000 -0.00001 -0.00001 2.77066 R32 2.69795 -0.00000 -0.00000 -0.00000 -0.00001 2.69794 R33 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61005 -0.00001 0.00000 -0.00001 -0.00001 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 0.00000 2.04263 R37 2.64234 0.00001 0.00000 0.00001 0.00001 2.64235 R38 2.04134 0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00001 -0.00001 2.61245 R41 2.04147 0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00001 -0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 0.00000 2.62618 R45 2.61267 0.00001 -0.00000 0.00001 0.00001 2.61268 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61227 R48 2.62253 0.00000 -0.00000 0.00001 0.00000 2.62254 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00001 -0.00001 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56143 0.00000 -0.00000 0.00001 0.00001 1.56144 A2 1.85976 0.00000 0.00001 -0.00001 -0.00001 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12419 0.00001 -0.00000 0.00004 0.00004 2.12423 A5 2.24058 -0.00001 -0.00000 -0.00004 -0.00004 2.24053 A6 1.78313 -0.00000 -0.00000 0.00000 0.00000 1.78313 A7 1.78460 0.00000 -0.00000 0.00002 0.00002 1.78462 A8 1.95904 -0.00000 -0.00000 -0.00000 -0.00000 1.95904 A9 2.01343 -0.00000 0.00000 -0.00001 -0.00001 2.01342 A10 2.12054 -0.00000 -0.00000 -0.00001 -0.00001 2.12052 A11 2.14919 0.00000 -0.00000 0.00002 0.00002 2.14921 A12 1.92777 -0.00000 0.00000 -0.00001 -0.00001 1.92776 A13 2.13795 0.00000 -0.00000 0.00002 0.00002 2.13797 A14 2.21740 0.00000 0.00000 -0.00001 -0.00000 2.21740 A15 1.97309 -0.00001 -0.00000 -0.00001 -0.00001 1.97308 A16 1.88154 0.00000 -0.00000 -0.00001 -0.00002 1.88153 A17 1.88249 0.00001 0.00001 0.00005 0.00005 1.88254 A18 1.92942 -0.00000 -0.00000 -0.00002 -0.00003 1.92939 A19 1.89588 0.00000 0.00001 -0.00001 -0.00001 1.89588 A20 1.89976 -0.00000 -0.00000 0.00001 0.00001 1.89977 A21 1.91671 0.00000 0.00001 -0.00000 0.00000 1.91672 A22 1.92780 0.00000 -0.00000 0.00004 0.00004 1.92783 A23 1.86513 0.00000 0.00001 0.00002 0.00003 1.86516 A24 1.90166 -0.00000 -0.00000 -0.00002 -0.00002 1.90164 A25 1.93900 -0.00001 -0.00001 -0.00002 -0.00003 1.93897 A26 1.91356 -0.00000 -0.00000 -0.00002 -0.00002 1.91354 A27 1.94032 -0.00000 -0.00000 -0.00000 -0.00001 1.94032 A28 1.91776 0.00001 -0.00001 0.00005 0.00004 1.91779 A29 1.87936 -0.00000 0.00000 -0.00002 -0.00001 1.87935 A30 1.91647 -0.00000 0.00001 -0.00003 -0.00002 1.91645 A31 1.91282 0.00000 0.00000 -0.00001 -0.00001 1.91281 A32 1.89626 -0.00000 0.00000 0.00001 0.00002 1.89627 A33 1.91647 -0.00000 0.00000 -0.00004 -0.00003 1.91644 A34 1.92849 -0.00000 -0.00000 0.00001 0.00000 1.92849 A35 1.92793 0.00000 -0.00000 0.00002 0.00001 1.92795 A36 1.89958 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89573 0.00000 0.00000 -0.00000 -0.00000 1.89573 A38 1.89500 0.00000 -0.00000 0.00001 0.00001 1.89502 A39 1.98532 -0.00000 0.00000 -0.00001 -0.00001 1.98532 A40 2.14714 0.00001 -0.00000 0.00005 0.00004 2.14718 A41 2.15070 -0.00000 -0.00000 -0.00004 -0.00004 2.15066 A42 1.92922 -0.00000 -0.00000 -0.00002 -0.00002 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00001 2.10782 A44 2.24594 0.00000 -0.00000 0.00001 0.00001 2.24595 A45 1.98971 0.00000 0.00000 0.00001 0.00002 1.98973 A46 2.08524 -0.00000 0.00000 -0.00001 -0.00001 2.08524 A47 2.20819 -0.00000 -0.00000 -0.00001 -0.00001 2.20818 A48 2.11616 -0.00000 -0.00000 -0.00001 -0.00001 2.11615 A49 2.09154 -0.00000 -0.00000 0.00000 -0.00000 2.09154 A50 2.07548 0.00000 0.00000 0.00001 0.00001 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09711 0.00000 -0.00000 -0.00000 -0.00001 2.09710 A53 2.07755 0.00000 0.00000 0.00001 0.00001 2.07756 A54 2.09082 -0.00000 -0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 -0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 -0.00001 -0.00000 2.09090 A57 2.09390 -0.00000 -0.00000 0.00000 0.00000 2.09390 A58 2.09659 0.00000 -0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00001 -0.00000 2.09269 A60 2.09129 -0.00000 -0.00000 0.00001 0.00000 2.09130 A61 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10080 A63 2.10764 -0.00000 -0.00000 -0.00001 -0.00001 2.10763 A64 2.08059 0.00000 -0.00000 0.00001 0.00001 2.08060 A65 2.09493 -0.00000 0.00000 -0.00000 0.00000 2.09493 A66 2.10214 0.00001 0.00001 -0.00000 0.00001 2.10214 A67 2.13570 -0.00001 -0.00001 -0.00000 -0.00001 2.13569 A68 2.04534 0.00000 -0.00000 0.00000 0.00000 2.04534 A69 2.08964 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08930 -0.00000 0.00000 -0.00002 -0.00002 2.08928 A71 2.10423 0.00000 -0.00000 0.00002 0.00002 2.10425 A72 2.07002 0.00000 0.00000 0.00001 0.00001 2.07003 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13886 -0.00000 -0.00000 -0.00001 -0.00001 2.13884 A75 2.06372 0.00000 0.00000 0.00001 0.00001 2.06373 A76 2.09757 -0.00000 -0.00000 -0.00001 -0.00001 2.09755 A77 2.12188 -0.00000 -0.00000 0.00000 0.00000 2.12189 A78 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 -0.00000 0.00000 0.00000 2.12284 A80 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A81 2.07505 -0.00000 -0.00000 -0.00000 -0.00001 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00001 2.05661 A83 2.15132 0.00000 0.00000 -0.00000 0.00000 2.15132 A84 3.14022 0.00000 0.00001 0.00001 0.00001 3.14023 A85 3.14290 -0.00000 -0.00003 -0.00000 -0.00003 3.14287 D1 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D2 3.13452 -0.00000 0.00001 -0.00003 -0.00001 3.13451 D3 0.00564 0.00000 0.00001 0.00001 0.00002 0.00566 D4 -3.11578 0.00000 0.00002 0.00002 0.00004 -3.11574 D5 1.20409 0.00000 -0.00001 0.00014 0.00013 1.20422 D6 -0.89375 0.00000 -0.00001 0.00014 0.00013 -0.89362 D7 -2.97421 -0.00000 -0.00001 0.00013 0.00011 -2.97410 D8 0.00635 0.00000 0.00000 0.00004 0.00004 0.00639 D9 3.07655 0.00000 0.00001 0.00006 0.00007 3.07661 D10 -0.00844 0.00000 0.00001 0.00001 0.00002 -0.00842 D11 -3.13913 -0.00000 -0.00001 -0.00005 -0.00005 -3.13918 D12 -3.07254 0.00000 0.00000 -0.00002 -0.00002 -3.07255 D13 0.07996 -0.00000 -0.00001 -0.00008 -0.00009 0.07987 D14 -1.37730 -0.00000 0.00003 0.00011 0.00014 -1.37716 D15 2.76789 0.00000 0.00004 0.00015 0.00019 2.76808 D16 0.71914 -0.00000 0.00004 0.00012 0.00017 0.71930 D17 1.67855 -0.00000 0.00004 0.00014 0.00018 1.67873 D18 -0.45944 0.00000 0.00004 0.00018 0.00023 -0.45921 D19 -2.50820 -0.00000 0.00005 0.00015 0.00020 -2.50800 D20 -0.00247 -0.00000 -0.00001 -0.00008 -0.00009 -0.00256 D21 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00235 0.00000 0.00001 0.00008 0.00010 -0.00225 D23 -3.13555 0.00000 -0.00000 0.00001 0.00001 -3.13554 D24 0.00634 -0.00000 -0.00001 -0.00005 -0.00006 0.00628 D25 3.13641 -0.00000 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-0.00025 -1.09504 D62 1.00243 -0.00000 0.00003 -0.00025 -0.00022 1.00221 D63 2.29698 0.00000 -0.00006 0.00009 0.00003 2.29701 D64 -0.85237 0.00000 -0.00003 0.00007 0.00004 -0.85233 D65 -1.84684 -0.00000 -0.00007 0.00010 0.00003 -1.84681 D66 1.28699 0.00000 -0.00004 0.00007 0.00004 1.28703 D67 0.24497 -0.00000 -0.00006 0.00008 0.00002 0.24499 D68 -2.90438 -0.00000 -0.00003 0.00005 0.00002 -2.90435 D69 -0.01009 -0.00000 -0.00001 -0.00000 -0.00001 -0.01011 D70 -3.14138 -0.00000 -0.00001 0.00000 -0.00000 -3.14139 D71 3.10930 -0.00000 -0.00002 -0.00002 -0.00004 3.10926 D72 -0.02199 -0.00000 -0.00001 -0.00002 -0.00003 -0.02202 D73 2.91915 0.00000 -0.00007 -0.00015 -0.00023 2.91892 D74 -0.22227 0.00000 -0.00007 -0.00015 -0.00023 -0.22250 D75 -0.23326 -0.00000 -0.00008 -0.00016 -0.00024 -0.23349 D76 2.90851 -0.00000 -0.00008 -0.00016 -0.00024 2.90828 D77 3.13393 -0.00000 -0.00000 -0.00001 -0.00001 3.13392 D78 -0.02429 -0.00000 -0.00001 -0.00002 -0.00003 -0.02432 D79 -0.00783 -0.00000 -0.00000 -0.00001 -0.00001 -0.00785 D80 3.11713 0.00000 -0.00001 -0.00002 -0.00003 3.11710 D81 -3.13693 0.00000 0.00000 0.00001 0.00001 -3.13692 D82 -0.00253 0.00000 0.00000 0.00000 0.00001 -0.00252 D83 0.00484 -0.00000 0.00000 0.00001 0.00001 0.00485 D84 3.13924 -0.00000 0.00000 0.00000 0.00001 3.13925 D85 0.00532 0.00000 0.00000 0.00001 0.00001 0.00533 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.11983 -0.00000 0.00001 0.00002 0.00002 -3.11980 D88 0.01344 0.00000 0.00000 0.00001 0.00002 0.01345 D89 3.13949 0.00000 -0.00000 0.00000 0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00617 0.00000 0.00000 0.00001 0.00001 0.00619 D92 -3.13306 -0.00000 0.00000 0.00001 0.00001 -3.13305 D93 3.14075 -0.00000 -0.00000 -0.00001 -0.00001 3.14074 D94 0.00163 -0.00000 0.00000 -0.00001 -0.00001 0.00163 D95 -0.00320 -0.00000 -0.00000 -0.00001 -0.00001 -0.00321 D96 3.14086 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D97 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00062 D98 -3.13373 0.00000 -0.00000 0.00001 0.00000 -3.13373 D99 3.13972 0.00000 -0.00000 0.00000 0.00000 3.13972 D100 0.00538 0.00000 -0.00000 0.00000 0.00000 0.00538 D101 3.13389 0.00000 0.00000 0.00001 0.00001 3.13389 D102 -0.01325 0.00000 0.00001 -0.00002 -0.00002 -0.01327 D103 -0.00312 0.00000 0.00000 0.00001 0.00001 -0.00311 D104 3.13293 -0.00000 0.00001 -0.00002 -0.00001 3.13292 D105 0.03035 -0.00000 -0.00001 -0.00002 -0.00003 0.03032 D106 -3.13418 -0.00000 -0.00000 -0.00003 -0.00003 -3.13421 D107 -3.11592 -0.00000 -0.00001 -0.00003 -0.00003 -3.11595 D108 0.00274 -0.00000 -0.00000 -0.00003 -0.00003 0.00270 D109 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D110 -0.00078 0.00000 -0.00000 0.00002 0.00002 -0.00076 D111 0.00665 0.00000 -0.00000 0.00003 0.00002 0.00668 D112 -3.13678 0.00000 -0.00001 0.00005 0.00004 -3.13673 D113 -3.13828 -0.00000 0.00000 -0.00001 -0.00001 -3.13830 D114 -0.00318 0.00000 0.00000 -0.00001 -0.00000 -0.00318 D115 0.00515 -0.00000 0.00000 -0.00003 -0.00003 0.00512 D116 3.14026 -0.00000 0.00000 -0.00003 -0.00002 3.14023 D117 -0.00545 0.00000 0.00000 0.00001 0.00001 -0.00544 D118 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D119 -3.14046 0.00000 -0.00000 0.00001 0.00000 -3.14045 D120 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00302 D121 3.12049 -0.00000 0.00000 0.00002 0.00002 3.12051 D122 0.00161 0.00000 -0.00000 0.00002 0.00002 0.00163 D123 -0.01704 -0.00000 0.00000 0.00002 0.00002 -0.01702 D124 -3.13592 0.00000 -0.00000 0.00002 0.00002 -3.13590 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001123 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-6.227283D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900647 8.092462 6.695135 2 9 0 -1.722047 11.017627 3.033492 3 9 0 2.311754 9.208382 -0.085544 4 8 0 1.182263 8.320837 4.471622 5 7 0 1.081272 11.279596 4.988785 6 7 0 2.355645 11.068502 5.375210 7 7 0 2.181678 13.006217 4.224108 8 7 0 -0.474760 7.323507 6.509782 9 7 0 3.565011 4.010354 12.040605 10 6 0 2.971420 12.130703 4.894307 11 6 0 0.999549 12.431894 4.301495 12 6 0 0.044856 10.310263 5.235633 13 6 0 0.064254 9.133324 4.230931 14 6 0 -1.252549 8.310098 4.388805 15 6 0 -1.246925 7.079873 3.480852 16 6 0 -1.420903 7.886517 5.817123 17 6 0 -2.169366 7.370140 8.065382 18 6 0 -0.874201 7.027315 7.792970 19 6 0 2.814034 4.523419 11.322295 20 6 0 0.071323 6.388397 8.713523 21 6 0 -0.192392 6.308854 10.084413 22 6 0 0.700640 5.696901 10.942115 23 6 0 1.887066 5.154549 10.438720 24 6 0 2.164221 5.234034 9.071736 25 6 0 1.261734 5.845661 8.221681 26 6 0 0.183812 9.635141 2.804449 27 6 0 1.217048 9.191782 1.985654 28 6 0 1.306632 9.651865 0.684960 29 6 0 0.400613 10.547834 0.148978 30 6 0 -0.631605 11.001334 0.958184 31 6 0 -0.717855 10.539189 2.255808 32 1 0 4.028020 12.282274 5.038940 33 1 0 0.071210 12.800378 3.897660 34 1 0 1.026367 7.880838 5.322899 35 1 0 -2.084122 8.960635 4.117850 36 1 0 -2.727324 7.222708 8.973601 37 1 0 -1.096108 6.741922 10.489534 38 1 0 0.491697 5.641535 12.000501 39 1 0 3.081617 4.815118 8.684511 40 1 0 1.469151 5.902522 7.163557 41 1 0 1.944264 8.496162 2.372422 42 1 0 0.507723 10.882962 -0.871703 43 1 0 -1.364493 11.708185 0.598438 44 1 0 -0.910001 10.827924 5.198304 45 1 0 0.190686 9.913877 6.237822 46 1 0 -0.389337 6.452501 3.715383 47 1 0 -2.156534 6.498548 3.621061 48 1 0 -1.183749 7.378354 2.435967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832527 0.000000 3 F 8.625079 5.410481 0.000000 4 O 4.654709 4.216149 4.778205 0.000000 5 N 5.378209 3.427885 5.617190 3.005314 0.000000 6 N 6.182849 4.702532 5.769038 3.121372 1.348299 7 N 7.488724 4.539948 5.745744 4.797174 2.185599 8 N 2.551582 5.223681 7.403765 2.809713 4.515010 9 N 9.329651 12.577080 13.252684 9.030352 10.427800 10 C 7.350615 5.170127 5.811543 4.230227 2.075083 11 C 6.306482 3.318896 5.599913 4.118631 1.344186 12 C 3.965447 2.910625 5.887945 2.415621 1.440382 13 C 3.993285 2.859254 4.867119 1.402858 2.493021 14 C 2.843017 3.063987 5.790593 2.436243 3.824215 15 C 3.753897 3.991463 5.469362 2.902167 5.033094 16 C 1.732905 4.200374 7.107850 2.962344 4.296512 17 C 1.712921 6.230905 9.481411 5.005232 5.942722 18 C 2.538949 6.268498 8.773730 4.115045 5.456119 19 C 8.173510 11.465384 12.342607 8.000924 9.421346 20 C 3.976221 7.543786 9.507650 4.791892 6.230369 21 C 4.690747 8.615560 10.867659 6.118919 7.231592 22 C 6.061750 9.834930 11.684838 6.998877 8.170282 23 C 6.750405 10.111320 11.286011 6.791788 8.238162 24 C 6.282653 9.220272 9.983635 5.626157 7.375100 25 C 4.970299 7.910088 9.023326 4.493969 6.325492 26 C 5.199151 2.365592 3.614183 2.346011 2.877671 27 C 6.351624 3.615239 2.342758 2.634349 3.660082 28 C 7.500342 4.068636 1.341873 4.015708 4.606865 29 C 7.731710 3.612037 2.345547 4.925012 4.941913 30 C 6.820754 2.344404 3.601029 4.776969 4.388293 31 C 5.518938 1.357239 4.053579 3.666247 3.354732 32 H 8.264619 6.219681 6.217291 4.910516 3.113069 33 H 6.230752 2.672220 5.812777 4.650823 2.126865 34 H 4.165244 4.757585 5.715404 0.970863 3.415583 35 H 2.839513 2.353327 6.087169 3.347203 4.019431 36 H 2.444979 7.120175 10.554776 6.062884 6.844159 37 H 4.413364 8.617773 11.381090 6.625647 7.455851 38 H 6.757363 10.686921 12.732143 8.021194 9.016624 39 H 7.105356 9.668522 9.839070 5.800521 7.710334 40 H 4.910233 7.307906 8.011751 3.630023 5.813176 41 H 6.505534 4.498515 2.585324 2.240095 3.916327 42 H 8.755621 4.498950 2.583949 5.964110 5.901829 43 H 7.252788 2.556208 4.497959 5.741223 5.043867 44 H 3.699449 2.319875 6.397005 3.345313 2.052578 45 H 3.617046 3.891599 6.706832 2.576909 2.053881 46 H 4.227892 4.804317 5.416439 2.555876 5.204334 47 H 3.541778 4.577782 6.406849 3.897660 5.934010 48 H 4.647386 3.727078 4.682474 3.260396 5.183328 6 7 8 9 10 6 N 0.000000 7 N 2.260540 0.000000 8 N 4.829434 6.676389 0.000000 9 N 9.783021 11.997366 7.608334 0.000000 10 C 1.318604 1.356239 6.131480 10.833373 0.000000 11 C 2.202430 1.316535 5.757234 11.721679 2.080965 12 C 2.436012 3.585717 3.288490 9.919072 3.463421 13 C 3.210104 4.413937 2.959583 9.974524 4.227998 14 C 4.647671 5.820187 2.465129 10.012328 5.717908 15 C 5.698795 6.886893 3.135285 10.288151 6.730763 16 C 4.958087 6.459692 1.300747 8.866550 6.177152 17 C 6.433555 8.090262 2.300816 7.744265 7.690667 18 C 5.710400 7.604107 1.376174 6.844784 7.016810 19 C 8.855284 11.078899 6.466602 1.158953 9.960651 20 C 6.185939 8.270670 2.455425 5.378700 7.481380 21 C 7.164031 9.210541 3.726558 4.819530 8.416699 22 C 7.910978 10.037489 4.865489 3.500821 9.117358 23 C 7.799586 10.017829 5.071406 2.586642 8.976807 24 C 6.909556 9.160057 4.230098 3.503397 8.103488 25 C 6.047902 8.252300 2.851322 4.822615 7.314109 26 C 3.657895 4.167860 4.416657 11.330371 4.285568 27 C 4.038264 4.526711 5.178842 11.552583 4.491697 28 C 5.010562 4.954085 6.520978 12.879348 5.160888 29 C 5.604172 5.081587 7.184872 13.934233 5.624293 30 C 5.332756 4.753985 6.661175 13.758831 5.454386 31 C 4.411037 4.285759 5.338165 12.518422 4.806803 32 H 2.093600 2.144067 6.857681 10.847228 1.077170 33 H 3.225087 2.145463 6.092404 12.481134 3.138947 34 H 3.454116 5.367643 1.993161 8.157998 4.693428 35 H 5.073026 5.880058 3.315354 10.917327 6.017535 36 H 7.319503 8.950137 3.339851 7.701897 8.555976 37 H 7.535927 9.446737 4.069734 5.620793 8.768711 38 H 8.764745 10.842826 5.823321 3.479600 9.937621 39 H 7.112195 9.370122 4.865108 3.484923 8.239876 40 H 5.538178 7.720787 2.495077 5.635471 6.796804 41 H 3.975287 4.881158 4.934019 10.780680 4.541458 42 H 6.517143 5.768676 8.253563 14.943475 6.393241 43 H 6.088199 5.235045 7.413569 14.645129 6.118264 44 H 3.279271 3.905445 3.767008 10.645284 4.105494 45 H 2.600828 4.193049 2.688270 8.939236 3.801556 46 H 5.621158 7.058336 2.928244 9.534688 6.702725 47 H 6.657422 7.844329 3.442910 10.479309 7.722579 48 H 5.897767 6.796793 4.135413 11.231350 6.774488 11 12 13 14 15 11 C 0.000000 12 C 2.507065 0.000000 13 C 3.429333 1.547575 0.000000 14 C 4.697741 2.530027 1.560959 0.000000 15 C 5.862101 3.896584 2.549209 1.529007 0.000000 16 C 5.368069 2.891560 2.505239 1.499285 2.477721 17 C 7.059053 4.642691 4.775027 3.904010 4.685410 18 C 6.701553 4.261735 4.243123 3.657460 4.328515 19 C 10.729770 8.843267 8.893816 8.885343 9.193208 20 C 7.539990 5.241893 5.256263 4.914138 5.440291 21 C 8.506144 6.291122 6.504363 6.129344 6.731532 22 C 9.462944 7.367299 7.566635 7.320492 7.834287 23 C 9.561013 7.552962 7.595389 7.511068 7.870242 24 C 8.713257 6.706377 6.561076 6.562494 6.804485 25 C 7.669098 5.507263 5.307426 5.204422 5.503827 26 C 3.275424 2.527005 1.516893 2.515761 3.005648 27 C 3.988578 3.631446 2.524603 3.556882 3.573085 28 C 4.571891 4.768039 3.792928 4.697682 4.577423 29 C 4.599109 5.104612 4.333165 5.071148 5.083553 30 C 3.985586 4.385402 3.832043 4.404258 4.703225 31 C 3.273630 3.084396 2.547404 3.131202 3.707764 32 H 3.120552 4.448946 5.126423 6.639674 7.570843 33 H 1.077347 2.826931 3.682174 4.707035 5.885183 34 H 4.664343 2.621657 1.920098 2.500051 3.033569 35 H 4.646762 2.757441 2.158270 1.090014 2.154978 36 H 7.928037 5.584834 5.825485 4.937381 5.690542 37 H 8.663682 6.452776 6.799658 6.300995 7.018445 38 H 10.278209 8.231654 8.528863 8.252365 8.813401 39 H 9.031119 7.163330 6.898243 7.032280 7.137469 40 H 7.144552 5.017339 4.583897 4.572015 4.724991 41 H 4.483726 3.885446 2.719278 3.784182 3.663083 42 H 5.422459 6.151567 5.412464 6.114829 6.040447 43 H 4.452537 5.044207 4.676134 5.091798 5.453751 44 H 2.650164 1.086792 2.180975 2.666848 4.136550 45 H 3.277809 1.087552 2.157048 2.841460 4.207039 46 H 6.166496 4.169173 2.767371 2.156223 1.088144 47 H 6.754883 4.688510 3.499411 2.165255 1.088570 48 H 5.812509 4.235999 2.803449 2.164823 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425183 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.716997 6.598908 5.685835 0.000000 20 C 3.586117 2.530730 1.466169 4.219751 0.000000 21 C 4.712539 3.018483 2.496350 3.709276 1.398289 22 C 5.963296 4.394571 3.763939 2.447046 2.416780 23 C 6.305987 5.195789 4.258151 1.427690 2.792062 24 C 5.520986 4.935147 3.752747 2.447907 2.416835 25 C 4.140476 3.757780 2.478370 3.711033 1.397694 26 C 3.835231 6.192341 5.727607 10.276258 6.743230 27 C 4.831424 7.193697 6.540884 10.560154 7.378067 28 C 6.074125 8.471095 7.884675 11.904878 8.754087 29 C 6.521380 8.909095 8.511746 12.921347 9.526845 30 C 5.825321 8.127887 7.909866 12.698449 9.050888 31 C 4.495988 6.775021 6.558801 11.439621 7.717122 32 H 7.044076 8.467350 7.696172 10.057543 7.993485 33 H 5.482405 7.202609 7.028193 11.452351 8.019104 34 H 2.496682 4.242020 3.231395 7.103574 3.825679 35 H 2.116865 4.256753 4.325291 9.776751 5.690568 36 H 3.480047 1.076064 2.205931 6.596149 2.931918 37 H 4.821516 2.724528 2.720689 4.572139 2.154551 38 H 6.850704 5.055145 4.635664 2.665219 3.396872 39 H 6.158579 5.872332 4.619216 2.667320 3.396751 40 H 3.755201 4.025667 2.674438 4.583202 2.142987 41 H 4.854069 7.113345 6.283598 9.830536 6.939751 42 H 7.578830 9.968862 9.583959 13.944764 10.595664 43 H 6.468616 8.673045 8.597221 13.567685 9.808991 44 H 3.048906 4.665019 4.601978 9.545600 5.747100 45 H 2.623813 3.921788 3.447421 7.860717 4.309565 46 H 2.745513 4.788847 4.146350 8.476324 5.019733 47 H 2.700055 4.528998 4.396452 9.376390 5.559555 48 H 3.427344 5.715052 5.377409 10.153805 6.477881 21 22 23 24 25 21 C 0.000000 22 C 1.381175 0.000000 23 C 2.404600 1.398270 0.000000 24 C 2.781075 2.419635 1.397061 0.000000 25 C 2.408070 2.781675 2.404982 1.382448 0.000000 26 C 8.012714 9.055299 9.014371 7.910161 6.698394 27 C 8.711354 9.628035 9.391619 8.171503 7.077186 28 C 10.088236 11.009913 10.756328 9.517915 8.443422 29 C 10.818201 11.836949 11.712210 10.533869 9.381924 30 C 10.271335 11.383793 11.419683 10.339638 9.106266 31 C 8.913972 10.045487 10.136075 9.105378 7.844720 32 H 8.885405 9.449131 9.194878 8.331560 7.694945 33 H 8.971359 10.023967 10.224554 9.402198 8.275421 34 H 5.160283 6.037488 5.860467 4.728008 3.549687 35 H 6.797827 8.060859 8.379142 7.515116 6.143228 36 H 2.914603 4.237224 5.264642 5.281256 4.286517 37 H 1.080913 2.127252 3.379595 3.861816 3.392029 38 H 2.141188 1.080233 2.150202 3.397213 3.861878 39 H 3.861361 3.397554 2.149283 1.080301 2.142009 40 H 3.384853 3.861397 3.385382 2.138024 1.079760 41 H 8.296048 9.100665 8.731255 7.454574 6.457928 42 H 11.893237 12.903438 12.753155 11.555360 10.422694 43 H 10.977719 12.140509 12.261889 11.232240 9.968956 44 H 6.694103 7.868476 8.214178 7.466319 6.219340 45 H 5.285755 6.338242 6.570880 5.816085 4.651153 46 H 6.373693 7.347424 7.215952 6.057709 4.837459 47 H 6.757866 7.899614 8.039746 7.069496 5.768580 48 H 7.786228 8.873148 8.855466 7.735661 6.465603 26 27 28 29 30 26 C 0.000000 27 C 1.390888 0.000000 28 C 2.398591 1.382572 0.000000 29 C 2.816299 2.424628 1.382355 0.000000 30 C 2.437228 2.783467 2.377494 1.387787 0.000000 31 C 1.389717 2.373255 2.711725 2.385325 1.380161 32 H 5.174766 5.174482 5.769068 6.330726 6.324988 33 H 3.350599 4.241542 4.664852 4.385781 3.517247 34 H 3.182777 3.590563 4.972481 5.854391 5.615791 35 H 2.706197 3.936675 4.874397 4.944194 4.032090 36 H 7.235535 8.262368 9.532846 9.935513 9.105875 37 H 8.310802 9.147047 10.505741 11.119902 10.450119 38 H 10.030506 10.650237 12.032802 12.827262 12.325665 39 H 8.136647 8.216233 9.515120 10.625777 10.571349 40 H 5.881017 6.139501 7.487069 8.480861 8.301669 41 H 2.140821 1.078109 2.142370 3.396456 3.861484 42 H 3.895647 3.395249 2.139405 1.079617 2.158834 43 H 3.400183 3.862771 3.372068 2.159636 1.079898 44 H 2.889585 4.185979 5.163996 5.224161 4.252787 45 H 3.444675 4.433483 5.669943 6.125356 5.452825 46 H 3.359687 3.616088 4.721832 5.487715 5.324727 47 H 3.997785 4.616179 5.527893 5.915325 5.448982 48 H 2.664412 3.042224 3.799588 4.217360 3.951543 31 32 33 34 35 31 C 0.000000 32 H 5.771265 0.000000 33 H 2.903667 4.150577 0.000000 34 H 4.417714 5.335091 5.210135 0.000000 35 H 2.797449 7.017120 4.408805 3.506173 0.000000 36 H 7.756659 9.312112 8.044089 5.277400 5.197347 37 H 9.075051 9.309198 9.028860 5.700539 6.818886 38 H 10.973107 10.250285 10.820438 7.063336 8.932382 39 H 9.408996 8.363270 9.784726 4.992306 8.045158 40 H 7.097019 7.194655 7.758914 2.738213 5.590540 41 H 3.357743 5.078091 4.935682 3.150631 4.414765 42 H 3.376617 7.020417 5.158861 6.903248 5.942107 43 H 2.128747 7.009053 3.760186 6.533401 4.522517 44 H 2.962866 5.150202 2.558325 3.528507 2.456157 45 H 4.131936 4.666022 3.717865 2.380902 3.252337 46 H 4.351930 7.433108 6.367171 2.574582 3.053688 47 H 4.501165 8.585486 6.689724 3.864950 2.512750 48 H 3.200061 7.614883 5.754113 3.670352 2.478511 36 37 38 39 40 36 H 0.000000 37 H 2.278173 0.000000 38 H 4.693009 2.452549 0.000000 39 H 6.294748 4.942071 4.287941 0.000000 40 H 4.757053 4.283371 4.941615 2.468966 0.000000 41 H 8.186634 8.843570 10.146859 7.395007 5.468791 42 H 10.990586 12.198286 13.898433 11.608827 9.502343 43 H 9.597925 11.071114 13.048246 11.518109 9.210648 44 H 5.527486 6.687836 8.667945 8.015016 5.812243 45 H 4.820960 5.458406 7.179971 6.351465 4.310734 46 H 5.805881 6.817068 8.371205 6.278597 3.955548 47 H 5.431380 6.954110 8.829644 7.477345 5.103931 48 H 6.719189 8.079150 9.864278 7.987980 5.618369 41 42 43 44 45 41 H 0.000000 42 H 4.276073 0.000000 43 H 4.940848 2.519424 0.000000 44 H 4.644303 6.233615 4.705337 0.000000 45 H 4.475072 7.182268 6.118886 1.768499 0.000000 46 H 3.380205 6.440112 6.187769 4.649136 4.322065 47 H 4.729281 6.819550 6.074857 4.773367 4.901157 48 H 3.322348 5.107253 4.707081 4.427751 4.772007 46 47 48 46 H 0.000000 47 H 1.770311 0.000000 48 H 1.767823 1.767715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392651 0.0703513 0.0656633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8682621901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8284335509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000063 0.000009 -0.000031 Rot= 1.000000 -0.000001 0.000002 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2906 895. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 6 cycles NFock= 6 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 -0.000000246 0.000001352 -0.000000451 2 9 0.000000585 0.000001879 0.000000751 3 9 -0.000002382 0.000001426 0.000002420 4 8 -0.000002700 0.000001655 -0.000001300 5 7 0.000005486 -0.000008111 0.000000364 6 7 -0.000002424 0.000001074 0.000004067 7 7 -0.000000754 0.000002398 0.000003965 8 7 0.000003232 -0.000001499 0.000000756 9 7 -0.000000387 -0.000005230 0.000000044 10 6 0.000001145 -0.000004119 -0.000004167 11 6 0.000005502 0.000005491 -0.000001312 12 6 0.000002031 0.000006641 0.000002289 13 6 0.000004249 -0.000007114 0.000002192 14 6 -0.000002014 0.000003306 0.000001015 15 6 -0.000001526 -0.000000780 -0.000002975 16 6 -0.000004023 0.000002710 -0.000000318 17 6 0.000000284 0.000000226 0.000000434 18 6 -0.000001612 0.000001295 -0.000002027 19 6 -0.000006360 0.000001043 -0.000003020 20 6 -0.000001863 -0.000000154 -0.000001300 21 6 -0.000001607 -0.000000972 0.000002285 22 6 -0.000003879 -0.000000646 0.000001260 23 6 0.000001151 -0.000004106 -0.000001428 24 6 -0.000000643 -0.000002381 -0.000001775 25 6 0.000000333 -0.000001735 -0.000001327 26 6 0.000000091 0.000002739 0.000000413 27 6 -0.000001090 0.000001731 0.000000122 28 6 0.000006651 -0.000001895 -0.000004370 29 6 -0.000001732 0.000002222 0.000002965 30 6 0.000000766 0.000002717 -0.000000196 31 6 0.000003248 -0.000000300 -0.000000203 32 1 0.000001580 -0.000002490 0.000001093 33 1 0.000001793 -0.000001216 0.000001190 34 1 0.000000183 -0.000000661 0.000000482 35 1 0.000001072 0.000001078 0.000000127 36 1 -0.000001341 0.000000931 -0.000000857 37 1 -0.000000526 -0.000000994 -0.000000459 38 1 -0.000001994 -0.000001560 -0.000000876 39 1 -0.000002009 -0.000002164 -0.000001516 40 1 -0.000001089 -0.000001261 -0.000000322 41 1 -0.000000044 -0.000000717 0.000000390 42 1 0.000001486 0.000001583 0.000000013 43 1 0.000002112 0.000001958 0.000000545 44 1 0.000002452 -0.000000680 0.000000987 45 1 -0.000001061 0.000000158 0.000000605 46 1 -0.000000562 0.000000942 -0.000000156 47 1 -0.000000191 0.000002388 -0.000000270 48 1 -0.000001374 0.000001843 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008111 RMS 0.000002371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004649 RMS 0.000000988 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.85D-09 DEPred=-6.23D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.09D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00248 0.00328 0.00537 0.00797 Eigenvalues --- 0.01095 0.01216 0.01374 0.01683 0.01760 Eigenvalues --- 0.01843 0.01883 0.01935 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02216 0.02227 0.02228 Eigenvalues --- 0.02252 0.02257 0.02258 0.02263 0.02281 Eigenvalues --- 0.02296 0.02302 0.02313 0.02321 0.02370 Eigenvalues --- 0.02392 0.02540 0.02588 0.02827 0.03776 Eigenvalues --- 0.04588 0.04946 0.05075 0.05314 0.05526 Eigenvalues --- 0.05651 0.05712 0.05955 0.06309 0.06739 Eigenvalues --- 0.07472 0.08074 0.08218 0.09541 0.12774 Eigenvalues --- 0.15511 0.15712 0.15895 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16021 0.16130 0.16214 0.16475 0.17204 Eigenvalues --- 0.19049 0.19726 0.21027 0.22037 0.22301 Eigenvalues --- 0.22704 0.22952 0.23397 0.23559 0.24137 Eigenvalues --- 0.24520 0.24579 0.24856 0.24987 0.24993 Eigenvalues --- 0.25056 0.25435 0.25882 0.26226 0.26385 Eigenvalues --- 0.29338 0.29887 0.30685 0.30979 0.31664 Eigenvalues --- 0.33476 0.34533 0.34594 0.35002 0.35022 Eigenvalues --- 0.35082 0.35176 0.35350 0.35850 0.35951 Eigenvalues --- 0.35971 0.35998 0.36010 0.36057 0.36162 Eigenvalues --- 0.36375 0.36458 0.36502 0.36975 0.38128 Eigenvalues --- 0.39335 0.40101 0.41668 0.42203 0.42917 Eigenvalues --- 0.43666 0.44337 0.46109 0.46468 0.47009 Eigenvalues --- 0.47321 0.47583 0.47778 0.47958 0.48453 Eigenvalues --- 0.48924 0.50160 0.50198 0.51596 0.52869 Eigenvalues --- 0.53537 0.53661 0.54591 0.56307 0.60428 Eigenvalues --- 0.64572 0.70209 1.29429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.49639494D-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: 1.32414 -0.19075 -0.13339 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012605 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 3.27472 -0.00000 -0.00001 -0.00000 -0.00001 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00001 0.00000 0.00001 2.56481 R4 2.53577 -0.00000 -0.00001 -0.00000 -0.00001 2.53576 R5 2.65102 -0.00000 -0.00000 -0.00001 -0.00001 2.65101 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54792 -0.00000 0.00000 -0.00001 -0.00001 2.54791 R8 2.54014 0.00000 0.00000 0.00001 0.00001 2.54015 R9 2.72193 -0.00000 -0.00001 -0.00000 -0.00001 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 -0.00001 0.00000 -0.00000 2.56292 R12 2.48789 -0.00000 -0.00000 -0.00000 -0.00001 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00001 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19010 0.00000 -0.00000 0.00000 0.00000 2.19010 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92449 0.00000 -0.00000 0.00001 0.00001 2.92450 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94979 0.00000 -0.00002 0.00001 -0.00001 2.94978 R22 2.86651 0.00000 0.00001 0.00000 0.00001 2.86652 R23 2.88940 0.00000 0.00001 0.00000 0.00001 2.88941 R24 2.83324 -0.00000 0.00001 -0.00001 0.00000 2.83324 R25 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R26 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 -0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00001 -0.00001 2.69794 R33 2.64238 0.00000 0.00000 0.00000 0.00001 2.64239 R34 2.64126 0.00000 -0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00001 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 0.00000 2.04135 R39 2.64006 0.00000 -0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 -0.00000 0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61268 0.00000 0.00001 0.00000 0.00001 2.61269 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61227 0.00000 -0.00000 0.00000 0.00000 2.61227 R48 2.62254 -0.00000 0.00000 -0.00000 0.00000 2.62254 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 -0.00000 0.00000 -0.00000 2.60812 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.85975 0.00000 -0.00001 0.00001 0.00000 1.85975 A3 1.91582 0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12423 0.00000 0.00001 0.00001 0.00002 2.12425 A5 2.24053 -0.00000 -0.00001 -0.00000 -0.00001 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78462 -0.00000 0.00001 -0.00001 -0.00000 1.78462 A8 1.95904 -0.00000 0.00000 -0.00001 -0.00000 1.95903 A9 2.01342 0.00000 -0.00001 0.00001 0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00001 2.12052 A11 2.14921 -0.00000 0.00001 -0.00000 0.00001 2.14922 A12 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13797 -0.00000 0.00001 -0.00002 -0.00001 2.13796 A14 2.21740 0.00000 -0.00001 0.00001 0.00000 2.21741 A15 1.97308 -0.00000 -0.00000 0.00000 -0.00000 1.97308 A16 1.88153 0.00000 -0.00000 -0.00000 -0.00001 1.88152 A17 1.88254 0.00000 0.00001 0.00002 0.00003 1.88257 A18 1.92939 0.00000 -0.00000 -0.00001 -0.00001 1.92938 A19 1.89588 0.00000 -0.00001 0.00001 -0.00000 1.89588 A20 1.89977 -0.00000 0.00001 -0.00001 -0.00001 1.89976 A21 1.91672 0.00000 -0.00001 0.00001 0.00001 1.91672 A22 1.92783 0.00000 0.00001 0.00000 0.00002 1.92785 A23 1.86516 0.00000 0.00000 0.00001 0.00001 1.86517 A24 1.90164 0.00000 -0.00000 -0.00000 -0.00001 1.90164 A25 1.93897 -0.00000 0.00000 -0.00002 -0.00001 1.93896 A26 1.91354 0.00000 -0.00000 -0.00000 -0.00001 1.91353 A27 1.94032 -0.00000 0.00000 -0.00000 -0.00000 1.94032 A28 1.91779 -0.00000 0.00002 -0.00002 0.00001 1.91780 A29 1.87935 0.00000 -0.00001 0.00001 -0.00000 1.87935 A30 1.91645 0.00000 -0.00002 0.00002 -0.00000 1.91644 A31 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A32 1.89627 -0.00000 0.00000 -0.00000 0.00000 1.89628 A33 1.91644 -0.00000 -0.00002 0.00001 -0.00001 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 0.00000 1.92849 A35 1.92795 -0.00000 0.00001 -0.00001 0.00000 1.92795 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89573 0.00000 -0.00000 0.00001 0.00000 1.89574 A38 1.89502 0.00000 0.00001 -0.00000 0.00000 1.89502 A39 1.98532 0.00000 -0.00000 0.00001 0.00000 1.98532 A40 2.14718 -0.00000 0.00002 -0.00000 0.00001 2.14719 A41 2.15066 -0.00000 -0.00001 -0.00000 -0.00001 2.15065 A42 1.92920 0.00000 -0.00000 0.00000 -0.00000 1.92920 A43 2.10782 -0.00000 -0.00000 -0.00001 -0.00001 2.10781 A44 2.24595 0.00000 0.00001 0.00001 0.00001 2.24596 A45 1.98973 0.00000 0.00000 -0.00000 0.00000 1.98973 A46 2.08524 0.00000 -0.00000 -0.00000 -0.00000 2.08523 A47 2.20818 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 -0.00000 0.00000 0.00000 2.11615 A49 2.09154 0.00000 0.00000 -0.00000 0.00000 2.09154 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 2.09710 0.00000 -0.00000 0.00000 0.00000 2.09710 A53 2.07756 -0.00000 -0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A57 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A59 2.09269 0.00000 -0.00000 0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 0.00000 2.09130 A61 2.09109 0.00000 -0.00000 0.00001 0.00000 2.09109 A62 2.10080 -0.00000 -0.00000 -0.00000 -0.00000 2.10080 A63 2.10763 0.00000 -0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 0.00000 2.08060 A65 2.09493 -0.00000 -0.00000 -0.00000 -0.00001 2.09493 A66 2.10214 0.00000 -0.00001 0.00001 0.00000 2.10215 A67 2.13569 0.00000 0.00000 -0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08928 -0.00000 -0.00001 -0.00000 -0.00001 2.08927 A71 2.10425 -0.00000 0.00001 -0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13884 -0.00000 -0.00000 -0.00001 -0.00001 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00001 2.06373 A76 2.09755 -0.00000 -0.00000 -0.00000 -0.00001 2.09755 A77 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08285 0.00000 -0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07504 A82 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A83 2.15132 0.00000 -0.00000 0.00000 0.00000 2.15132 A84 3.14023 0.00000 -0.00000 0.00002 0.00001 3.14024 A85 3.14287 0.00000 0.00003 0.00000 0.00003 3.14290 D1 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 -0.00003 D2 3.13451 -0.00000 -0.00002 -0.00001 -0.00003 3.13448 D3 0.00566 0.00000 -0.00001 0.00004 0.00003 0.00569 D4 -3.11574 0.00000 -0.00001 0.00001 0.00001 -3.11573 D5 1.20422 0.00000 0.00005 -0.00000 0.00005 1.20427 D6 -0.89362 -0.00000 0.00006 -0.00001 0.00004 -0.89357 D7 -2.97410 -0.00000 0.00005 -0.00001 0.00004 -2.97406 D8 0.00639 -0.00000 0.00001 -0.00008 -0.00007 0.00633 D9 3.07661 -0.00000 0.00001 -0.00004 -0.00002 3.07659 D10 -0.00842 -0.00000 -0.00000 0.00002 0.00001 -0.00841 D11 -3.13918 0.00000 -0.00001 0.00002 0.00001 -3.13917 D12 -3.07255 -0.00000 -0.00001 -0.00003 -0.00004 -3.07259 D13 0.07987 -0.00000 -0.00002 -0.00002 -0.00004 0.07984 D14 -1.37716 -0.00000 0.00001 0.00002 0.00003 -1.37713 D15 2.76808 -0.00000 0.00001 0.00004 0.00005 2.76813 D16 0.71930 0.00000 -0.00000 0.00005 0.00005 0.71935 D17 1.67873 0.00000 0.00001 0.00007 0.00009 1.67881 D18 -0.45921 0.00000 0.00002 0.00009 0.00010 -0.45911 D19 -2.50800 0.00000 0.00001 0.00010 0.00010 -2.50790 D20 -0.00256 0.00000 -0.00002 0.00012 0.00010 -0.00246 D21 3.13088 0.00000 -0.00000 0.00001 0.00001 3.13088 D22 -0.00225 -0.00000 0.00002 -0.00011 -0.00009 -0.00235 D23 -3.13554 -0.00000 0.00000 -0.00000 0.00000 -3.13553 D24 0.00628 0.00000 -0.00001 0.00005 0.00004 0.00632 D25 3.13642 0.00000 0.00000 0.00004 0.00004 3.13646 D26 -0.00568 0.00000 -0.00001 0.00002 0.00002 -0.00566 D27 -3.14018 0.00000 0.00003 -0.00001 0.00002 -3.14016 D28 0.01029 0.00000 -0.00000 0.00001 0.00000 0.01030 D29 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D30 1.23283 0.00000 0.00001 0.00006 0.00007 1.23291 D31 -2.93668 0.00000 0.00002 0.00007 0.00009 -2.93658 D32 -0.82678 0.00000 0.00001 0.00006 0.00007 -0.82671 D33 -2.93934 -0.00000 0.00001 0.00005 0.00006 -2.93928 D34 -0.82566 0.00000 0.00002 0.00006 0.00008 -0.82559 D35 1.28423 0.00000 0.00001 0.00005 0.00006 1.28429 D36 -0.85598 -0.00000 0.00001 0.00004 0.00004 -0.85594 D37 1.25769 0.00000 0.00002 0.00005 0.00006 1.25775 D38 -2.91560 -0.00000 0.00001 0.00003 0.00004 -2.91556 D39 -0.97088 -0.00000 -0.00003 0.00001 -0.00002 -0.97089 D40 1.15431 0.00000 -0.00003 0.00001 -0.00002 1.15429 D41 -3.06636 0.00000 -0.00002 0.00001 -0.00001 -3.06637 D42 -3.07774 -0.00000 -0.00002 -0.00001 -0.00003 -3.07777 D43 -0.95255 -0.00000 -0.00003 -0.00000 -0.00003 -0.95258 D44 1.10997 -0.00000 -0.00001 -0.00001 -0.00003 1.10994 D45 1.08004 0.00000 -0.00002 0.00001 -0.00001 1.08004 D46 -3.07796 0.00000 -0.00003 0.00002 -0.00001 -3.07796 D47 -1.01544 0.00000 -0.00001 0.00001 0.00000 -1.01544 D48 0.07625 0.00000 0.00004 -0.00002 0.00002 0.07628 D49 -3.07017 0.00000 0.00004 -0.00002 0.00002 -3.07016 D50 2.16685 0.00000 0.00003 -0.00001 0.00002 2.16687 D51 -0.97958 0.00000 0.00003 -0.00001 0.00002 -0.97956 D52 -2.01346 -0.00000 0.00002 -0.00002 0.00000 -2.01346 D53 1.12330 -0.00000 0.00002 -0.00003 -0.00000 1.12329 D54 1.01709 -0.00000 -0.00010 -0.00001 -0.00011 1.01698 D55 3.11262 -0.00000 -0.00011 -0.00001 -0.00012 3.11250 D56 -1.07331 -0.00000 -0.00009 -0.00002 -0.00011 -1.07342 D57 -1.10888 0.00000 -0.00012 0.00000 -0.00012 -1.10899 D58 0.98665 -0.00000 -0.00013 0.00001 -0.00012 0.98653 D59 3.08390 -0.00000 -0.00011 -0.00000 -0.00012 3.08379 D60 3.09262 -0.00000 -0.00011 -0.00000 -0.00012 3.09250 D61 -1.09504 -0.00000 -0.00012 -0.00000 -0.00012 -1.09516 D62 1.00221 -0.00000 -0.00010 -0.00001 -0.00012 1.00210 D63 2.29701 0.00000 0.00009 -0.00005 0.00003 2.29704 D64 -0.85233 0.00000 0.00005 -0.00002 0.00003 -0.85230 D65 -1.84681 0.00000 0.00009 -0.00006 0.00003 -1.84678 D66 1.28703 0.00000 0.00006 -0.00002 0.00003 1.28706 D67 0.24499 0.00000 0.00008 -0.00005 0.00003 0.24502 D68 -2.90435 0.00000 0.00004 -0.00002 0.00003 -2.90433 D69 -0.01011 -0.00000 0.00001 -0.00004 -0.00002 -0.01013 D70 -3.14139 -0.00000 0.00001 -0.00002 -0.00001 -3.14140 D71 3.10926 -0.00000 0.00001 -0.00001 -0.00000 3.10926 D72 -0.02202 -0.00000 0.00000 0.00001 0.00001 -0.02201 D73 2.91892 0.00000 0.00002 0.00012 0.00014 2.91906 D74 -0.22250 0.00000 0.00002 0.00012 0.00014 -0.22236 D75 -0.23349 0.00000 0.00002 0.00010 0.00013 -0.23337 D76 2.90828 0.00000 0.00002 0.00010 0.00013 2.90840 D77 3.13392 -0.00000 -0.00000 0.00001 0.00000 3.13392 D78 -0.02432 0.00000 -0.00000 0.00002 0.00001 -0.02430 D79 -0.00785 0.00000 -0.00000 0.00001 0.00001 -0.00784 D80 3.11710 0.00000 -0.00000 0.00002 0.00002 3.11712 D81 -3.13692 0.00000 0.00000 -0.00000 -0.00000 -3.13692 D82 -0.00252 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D83 0.00485 -0.00000 -0.00000 -0.00001 -0.00001 0.00484 D84 3.13925 -0.00000 -0.00000 -0.00000 -0.00001 3.13924 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D87 -3.11980 -0.00000 0.00000 -0.00001 -0.00001 -3.11981 D88 0.01345 -0.00000 0.00000 -0.00001 -0.00001 0.01345 D89 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00619 -0.00000 0.00000 -0.00001 -0.00001 0.00618 D92 -3.13305 -0.00000 -0.00000 -0.00001 -0.00001 -3.13306 D93 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 D94 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 D95 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D96 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D97 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13373 0.00000 0.00000 -0.00000 0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13389 -0.00000 -0.00000 0.00000 0.00000 3.13390 D102 -0.01327 0.00000 -0.00001 0.00001 -0.00000 -0.01327 D103 -0.00311 0.00000 0.00000 0.00001 0.00001 -0.00310 D104 3.13292 0.00000 -0.00001 0.00002 0.00000 3.13292 D105 0.03032 -0.00000 -0.00000 -0.00001 -0.00001 0.03031 D106 -3.13421 -0.00000 -0.00001 -0.00000 -0.00001 -3.13421 D107 -3.11595 -0.00000 -0.00000 -0.00001 -0.00002 -3.11597 D108 0.00270 -0.00000 -0.00001 -0.00001 -0.00001 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00001 -0.00000 0.00000 -0.00075 D111 0.00668 -0.00000 0.00001 -0.00001 0.00001 0.00668 D112 -3.13673 -0.00000 0.00002 -0.00001 0.00001 -3.13673 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00001 -3.13830 D114 -0.00318 -0.00000 -0.00000 -0.00000 -0.00001 -0.00319 D115 0.00512 -0.00000 -0.00001 0.00000 -0.00001 0.00511 D116 3.14023 -0.00000 -0.00001 0.00000 -0.00001 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 0.00000 -0.00543 D118 3.13200 0.00000 0.00000 0.00000 0.00001 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12051 0.00000 0.00000 0.00001 0.00001 3.12053 D122 0.00163 0.00000 0.00001 0.00000 0.00001 0.00164 D123 -0.01702 0.00000 0.00000 0.00001 0.00001 -0.01701 D124 -3.13590 0.00000 0.00001 -0.00000 0.00001 -3.13590 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000694 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-1.293173D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900645 8.092516 6.695181 2 9 0 -1.721962 11.017659 3.033523 3 9 0 2.311746 9.208247 -0.085538 4 8 0 1.182280 8.320806 4.471671 5 7 0 1.081292 11.279632 4.988714 6 7 0 2.355703 11.068591 5.375028 7 7 0 2.181549 13.006331 4.223995 8 7 0 -0.474765 7.323540 6.509819 9 7 0 3.564986 4.010262 12.040573 10 6 0 2.971401 12.130800 4.894040 11 6 0 0.999456 12.431955 4.301471 12 6 0 0.044920 10.310280 5.235647 13 6 0 0.064293 9.133312 4.230969 14 6 0 -1.252539 8.310143 4.388850 15 6 0 -1.246971 7.079915 3.480892 16 6 0 -1.420910 7.886563 5.817166 17 6 0 -2.169382 7.370140 8.065410 18 6 0 -0.874214 7.027325 7.792999 19 6 0 2.814013 4.523363 11.322285 20 6 0 0.071307 6.388386 8.713542 21 6 0 -0.192488 6.308670 10.084409 22 6 0 0.700542 5.696704 10.942100 23 6 0 1.887049 5.154506 10.438719 24 6 0 2.164280 5.234158 9.071760 25 6 0 1.261794 5.845798 8.221715 26 6 0 0.183856 9.635116 2.804476 27 6 0 1.217064 9.191708 1.985673 28 6 0 1.306657 9.651777 0.684971 29 6 0 0.400669 10.547784 0.149000 30 6 0 -0.631525 11.001330 0.958212 31 6 0 -0.717784 10.539190 2.255835 32 1 0 4.028010 12.282400 5.038573 33 1 0 0.071061 12.800408 3.897736 34 1 0 1.026360 7.880791 5.322936 35 1 0 -2.084086 8.960714 4.117894 36 1 0 -2.727354 7.222695 8.973617 37 1 0 -1.096269 6.741606 10.489523 38 1 0 0.491535 5.641202 12.000466 39 1 0 3.081736 4.815363 8.684544 40 1 0 1.469275 5.902784 7.163610 41 1 0 1.944252 8.496063 2.372447 42 1 0 0.507786 10.882905 -0.871683 43 1 0 -1.364387 11.708207 0.598466 44 1 0 -0.909949 10.827916 5.198340 45 1 0 0.190788 9.913918 6.237839 46 1 0 -0.389339 6.452573 3.715348 47 1 0 -2.156547 6.498564 3.621192 48 1 0 -1.183903 7.378395 2.436000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832546 0.000000 3 F 8.625082 5.410482 0.000000 4 O 4.654717 4.216148 4.778222 0.000000 5 N 5.378249 3.427774 5.617179 3.005359 0.000000 6 N 6.182962 4.702403 5.768934 3.121426 1.348296 7 N 7.488728 4.539762 5.745823 4.797294 2.185601 8 N 2.551583 5.223662 7.403750 2.809695 4.515057 9 N 9.329651 12.577058 13.252631 9.030302 10.427905 10 C 7.350699 5.169938 5.811425 4.230295 2.075081 11 C 6.306454 3.318740 5.600022 4.118730 1.344191 12 C 3.965486 2.910602 5.887953 2.415627 1.440376 13 C 3.993301 2.859256 4.867124 1.402854 2.493021 14 C 2.843023 3.063970 5.790585 2.436251 3.824195 15 C 3.753885 3.991439 5.469341 2.902191 5.033086 16 C 1.732900 4.200365 7.107847 2.962351 4.296541 17 C 1.712921 6.230928 9.481408 5.005233 5.942816 18 C 2.538948 6.268497 8.773717 4.115031 5.456201 19 C 8.173509 11.465361 12.342562 8.000877 9.421444 20 C 3.976221 7.543778 9.507628 4.791866 6.230465 21 C 4.690744 8.615617 10.867684 6.118946 7.231810 22 C 6.061747 9.834972 11.684850 6.998888 8.170487 23 C 6.750407 10.111303 11.285973 6.791747 8.238263 24 C 6.282659 9.220198 9.983548 5.626059 7.375085 25 C 4.970306 7.910011 9.023243 4.493864 6.325459 26 C 5.199168 2.365593 3.614183 2.346018 2.877624 27 C 6.351631 3.615240 2.342759 2.634363 3.660071 28 C 7.500354 4.068644 1.341867 4.015725 4.606833 29 C 7.731721 3.612038 2.345546 4.925021 4.941830 30 C 6.820772 2.344406 3.601029 4.776975 4.388183 31 C 5.518957 1.357242 4.053578 3.666251 3.354632 32 H 8.264729 6.219483 6.217113 4.910578 3.113066 33 H 6.230649 2.672076 5.812983 4.650918 2.126866 34 H 4.165243 4.757586 5.715414 0.970864 3.415676 35 H 2.839532 2.353300 6.087155 3.347206 4.019369 36 H 2.444972 7.120202 10.554774 6.062888 6.844266 37 H 4.413361 8.617892 11.381161 6.625723 7.456162 38 H 6.757356 10.686998 12.732183 8.021232 9.016894 39 H 7.105362 9.668403 9.838936 5.800376 7.710234 40 H 4.910249 7.307774 8.011617 3.629840 5.813020 41 H 6.505530 4.498511 2.585333 2.240103 3.916352 42 H 8.755633 4.498952 2.583946 5.964120 5.901742 43 H 7.252810 2.556212 4.497957 5.741229 5.043739 44 H 3.699435 2.319870 6.397032 3.345305 2.052567 45 H 3.617130 3.891593 6.706828 2.576900 2.053895 46 H 4.227940 4.804246 5.416303 2.555838 5.204298 47 H 3.541719 4.577820 6.406861 3.897646 5.933998 48 H 4.647343 3.727034 4.682529 3.260508 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260541 0.000000 8 N 4.829566 6.676460 0.000000 9 N 9.783244 11.997585 7.608327 0.000000 10 C 1.318605 1.356238 6.131602 10.833670 0.000000 11 C 2.202429 1.316532 5.757259 11.721799 2.080962 12 C 2.436017 3.585709 3.288496 9.919078 3.463420 13 C 3.210100 4.413966 2.959564 9.974488 4.227987 14 C 4.647687 5.820165 2.465122 10.012312 5.717893 15 C 5.698820 6.886898 3.135292 10.288141 6.730757 16 C 4.958184 6.459716 1.300750 8.866547 6.177224 17 C 6.433746 8.090347 2.300817 7.744267 7.690846 18 C 5.710585 7.604209 1.376173 6.844783 7.016991 19 C 8.855502 11.079101 6.466597 1.158953 9.960933 20 C 6.186151 8.270813 2.455423 5.378699 7.481608 21 C 7.164384 9.210818 3.726571 4.819530 8.417085 22 C 7.911322 10.037777 4.865496 3.500825 9.117753 23 C 7.799808 10.018018 5.071403 2.586639 8.977079 24 C 6.909636 9.160120 4.230085 3.503391 8.103607 25 C 6.047961 8.252330 2.851306 4.822609 7.314193 26 C 3.657801 4.167842 4.416642 11.330335 4.285455 27 C 4.038183 4.526772 5.178826 11.552538 4.491610 28 C 5.010439 4.954105 6.520967 12.879302 5.160735 29 C 5.603995 5.081492 7.184856 13.934188 5.624056 30 C 5.332572 4.753815 6.661160 13.758796 5.454130 31 C 4.410891 4.285624 5.338150 12.518391 4.806603 32 H 2.093596 2.144069 6.857831 10.847611 1.077170 33 H 3.225085 2.145463 6.092371 12.481185 3.138944 34 H 3.454263 5.367802 1.993138 8.157957 4.693582 35 H 5.072993 5.879959 3.315351 10.917317 6.017458 36 H 7.319715 8.950234 3.339854 7.701915 8.556182 37 H 7.536377 9.447101 4.069761 5.620792 8.769195 38 H 8.765164 10.843190 5.823332 3.479609 9.938103 39 H 7.112165 9.370101 4.865088 3.484917 8.239885 40 H 5.538082 7.720690 2.495052 5.635460 6.796728 41 H 3.975260 4.881297 4.933995 10.780624 4.541451 42 H 6.516953 5.768566 8.253548 14.943428 6.392980 43 H 6.087999 5.234811 7.413557 14.645098 6.117974 44 H 3.279273 3.905407 3.766963 10.645262 4.105482 45 H 2.600879 4.193056 2.688306 8.939244 3.801601 46 H 5.621159 7.058324 2.928302 9.534723 6.702697 47 H 6.657439 7.844328 3.442839 10.479197 7.722569 48 H 5.897817 6.796827 4.135443 11.231388 6.774500 11 12 13 14 15 11 C 0.000000 12 C 2.507055 0.000000 13 C 3.429365 1.547581 0.000000 14 C 4.697707 2.530023 1.560955 0.000000 15 C 5.862091 3.896589 2.549209 1.529012 0.000000 16 C 5.368062 2.891579 2.505241 1.499285 2.477723 17 C 7.059089 4.642749 4.775041 3.904011 4.685389 18 C 6.701599 4.261766 4.243116 3.657455 4.328507 19 C 10.729877 8.843271 8.893782 8.885328 9.193203 20 C 7.540063 5.241918 5.256247 4.914130 5.440284 21 C 8.506334 6.291243 6.504406 6.129355 6.731507 22 C 9.463134 7.367397 7.566662 7.320497 7.834264 23 C 9.561114 7.552974 7.595361 7.511057 7.870238 24 C 8.713251 6.706300 6.560991 6.562468 6.804502 25 C 7.669067 5.507176 5.307336 5.204394 5.503849 26 C 3.275439 2.527002 1.516899 2.515755 3.005637 27 C 3.988668 3.631454 2.524608 3.556875 3.573069 28 C 4.571961 4.768045 3.792937 4.697679 4.577408 29 C 4.599092 5.104599 4.333168 5.071140 5.083536 30 C 3.985495 4.385382 3.832048 4.404251 4.703210 31 C 3.273545 3.084379 2.547408 3.131192 3.707747 32 H 3.120549 4.448943 5.126405 6.639666 7.570841 33 H 1.077347 2.826910 3.682211 4.706972 5.885151 34 H 4.664462 2.621690 1.920098 2.500048 3.033573 35 H 4.646659 2.757421 2.158264 1.090013 2.154980 36 H 7.928080 5.584900 5.825501 4.937379 5.690514 37 H 8.663956 6.452982 6.799755 6.301027 7.018410 38 H 10.278465 8.231800 8.528919 8.252378 8.813367 39 H 9.031041 7.163188 6.898114 7.032241 7.137499 40 H 7.144414 5.017156 4.583741 4.571974 4.725044 41 H 4.483862 3.885455 2.719272 3.784168 3.663063 42 H 5.422436 6.151554 5.412468 6.114823 6.040432 43 H 4.452393 5.044184 4.676140 5.091793 5.453737 44 H 2.650121 1.086791 2.180971 2.666800 4.136510 45 H 3.277800 1.087553 2.157053 2.841487 4.207075 46 H 6.166466 4.169148 2.767311 2.156220 1.088145 47 H 6.754869 4.688507 3.499407 2.165259 1.088568 48 H 5.812529 4.236033 2.803504 2.164829 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.716995 6.598908 5.685833 0.000000 20 C 3.586117 2.530731 1.466169 4.219749 0.000000 21 C 4.712550 3.018474 2.496353 3.709272 1.398291 22 C 5.963303 4.394564 3.763940 2.447045 2.416781 23 C 6.305988 5.195793 4.258152 1.427687 2.792063 24 C 5.520979 4.935158 3.752749 2.447906 2.416837 25 C 4.140468 3.757794 2.478373 3.711031 1.397696 26 C 3.835232 6.192355 5.727603 10.276225 6.743217 27 C 4.831423 7.193700 6.540874 10.560114 7.378048 28 C 6.074128 8.471103 7.884668 11.904839 8.754071 29 C 6.521377 8.909103 8.511737 12.921306 9.526828 30 C 5.825319 8.127903 7.909863 12.698417 9.050877 31 C 4.495987 6.775040 6.558799 11.439592 7.717112 32 H 7.044169 8.467568 7.696393 10.057906 7.993766 33 H 5.482341 7.202562 7.028165 11.452387 8.019103 34 H 2.496683 4.242015 3.231376 7.103535 3.825651 35 H 2.116867 4.256768 4.325294 9.776742 5.690568 36 H 3.480043 1.076064 2.205937 6.596164 2.931930 37 H 4.821539 2.724509 2.720696 4.572132 2.154555 38 H 6.850714 5.055133 4.635665 2.665220 3.396873 39 H 6.158566 5.872346 4.619217 2.667324 3.396752 40 H 3.755191 4.025692 2.674446 4.583197 2.142991 41 H 4.854060 7.113334 6.283576 9.830484 6.939720 42 H 7.578828 9.968870 9.583951 13.944723 10.595647 43 H 6.468616 8.673067 8.597222 13.567656 9.808984 44 H 3.048866 4.665027 4.601958 9.545573 5.747080 45 H 2.623872 3.921890 3.447487 7.860723 4.309612 46 H 2.745561 4.788895 4.146405 8.476367 5.019786 47 H 2.700001 4.528894 4.396355 9.376285 5.559451 48 H 3.427344 5.715023 5.377415 10.153846 6.477901 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781077 2.419638 1.397061 0.000000 25 C 2.408073 2.781677 2.404982 1.382447 0.000000 26 C 8.012758 9.055328 9.014344 7.910079 6.698310 27 C 8.711388 9.628055 9.391586 8.171417 7.077100 28 C 10.088272 11.009935 10.756296 9.517830 8.443340 29 C 10.818238 11.836972 11.712177 10.533783 9.381841 30 C 10.271382 11.383825 11.419658 10.339558 9.106187 31 C 8.914023 10.045522 10.136053 9.105300 7.844640 32 H 8.885860 9.449607 9.195225 8.331734 7.695075 33 H 8.971457 10.024067 10.224582 9.402139 8.275339 34 H 5.160308 6.037499 5.860431 4.727918 3.549584 35 H 6.797851 8.060874 8.379138 7.515092 6.143204 36 H 2.914592 4.237221 5.264660 5.281288 4.286549 37 H 1.080913 2.127246 3.379594 3.861818 3.392033 38 H 2.141186 1.080233 2.150206 3.397217 3.861880 39 H 3.861364 3.397559 2.149285 1.080301 2.142007 40 H 3.384858 3.861399 3.385379 2.138019 1.079760 41 H 8.296066 9.100669 8.731210 7.454477 6.457832 42 H 11.893273 12.903460 12.753122 11.555274 10.422613 43 H 10.977771 12.140546 12.261869 11.232164 9.968881 44 H 6.694177 7.868532 8.214156 7.466217 6.219225 45 H 5.285907 6.338360 6.570898 5.816006 4.651066 46 H 6.373727 7.347456 7.215999 6.057776 4.837536 47 H 6.757719 7.899470 8.039642 7.069438 5.768533 48 H 7.786230 8.873159 8.855504 7.735721 6.465662 26 27 28 29 30 26 C 0.000000 27 C 1.390888 0.000000 28 C 2.398596 1.382575 0.000000 29 C 2.816296 2.424625 1.382356 0.000000 30 C 2.437228 2.783467 2.377500 1.387787 0.000000 31 C 1.389716 2.373253 2.711730 2.385323 1.380160 32 H 5.174632 5.174359 5.768863 6.330435 6.324694 33 H 3.350674 4.241700 4.665022 4.385884 3.517260 34 H 3.182783 3.590571 4.972492 5.854396 5.615796 35 H 2.706186 3.936663 4.874389 4.944181 4.032077 36 H 7.235552 8.262373 9.532855 9.935523 9.105894 37 H 8.310900 9.147130 10.505826 11.119992 10.450222 38 H 10.030565 10.650285 12.032853 12.827316 12.325730 39 H 8.136518 8.216099 9.514986 10.625642 10.571221 40 H 5.880872 6.139355 7.486932 8.480725 8.301536 41 H 2.140815 1.078109 2.142376 3.396458 3.861483 42 H 3.895646 3.395247 2.139403 1.079618 2.158835 43 H 3.400183 3.862771 3.372072 2.159635 1.079898 44 H 2.889595 4.185999 5.164024 5.224177 4.252797 45 H 3.444671 4.433481 5.669940 6.125341 5.452810 46 H 3.359586 3.615961 4.721705 5.487596 5.324626 47 H 3.997807 4.616188 5.527922 5.915374 5.449041 48 H 2.664456 3.042292 3.799639 4.217376 3.951536 31 32 33 34 35 31 C 0.000000 32 H 5.771046 0.000000 33 H 2.903657 4.150577 0.000000 34 H 4.417718 5.335253 5.210223 0.000000 35 H 2.797433 7.017048 4.408671 3.506171 0.000000 36 H 7.756681 9.312365 8.044039 5.277398 5.197359 37 H 9.075159 9.309753 9.029031 5.700607 6.818935 38 H 10.973175 10.250860 10.820594 7.063371 8.932408 39 H 9.408871 8.363324 9.784612 4.992176 8.045119 40 H 7.096883 7.194610 7.758747 2.738023 5.590500 41 H 3.357738 5.078053 4.935863 3.150631 4.414748 42 H 3.376615 7.020091 5.158963 6.903254 5.942096 43 H 2.128748 7.008723 3.760133 6.533407 4.522506 44 H 2.962874 5.150194 2.558256 3.528507 2.456095 45 H 4.131928 4.666071 3.717827 2.380931 3.252356 46 H 4.351838 7.433087 6.367122 2.574559 3.053683 47 H 4.501210 8.585480 6.689689 3.864891 2.512796 48 H 3.200054 7.614898 5.754114 3.670431 2.478473 36 37 38 39 40 36 H 0.000000 37 H 2.278126 0.000000 38 H 4.692993 2.452541 0.000000 39 H 6.294787 4.942073 4.287948 0.000000 40 H 4.757098 4.283379 4.941617 2.468958 0.000000 41 H 8.186625 8.843632 10.146890 7.394862 5.468633 42 H 10.990596 12.198375 13.898487 11.608693 9.502211 43 H 9.597950 11.071225 13.048318 11.517984 9.210521 44 H 5.527503 6.687994 8.668049 8.014859 5.812049 45 H 4.821070 5.458654 7.180140 6.351315 4.310543 46 H 5.805927 6.817091 8.371227 6.278672 3.955658 47 H 5.431265 6.953937 8.829476 7.477319 5.103946 48 H 6.719146 8.079134 9.864276 7.988060 5.618459 41 42 43 44 45 41 H 0.000000 42 H 4.276076 0.000000 43 H 4.940848 2.519423 0.000000 44 H 4.644317 6.233632 4.705344 0.000000 45 H 4.475065 7.182251 6.118870 1.768495 0.000000 46 H 3.380072 6.439995 6.187678 4.649078 4.322085 47 H 4.729262 6.819607 6.074929 4.773330 4.901170 48 H 3.322435 5.107266 4.707056 4.427726 4.772068 46 47 48 46 H 0.000000 47 H 1.770311 0.000000 48 H 1.767826 1.767716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392656 0.0703508 0.0656632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8691859894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8293572698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000121 -0.000025 0.000045 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 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 -0.000001712 -0.000000673 -0.000001292 2 9 0.000001271 0.000001916 -0.000000271 3 9 0.000000643 0.000000253 0.000000246 4 8 -0.000001697 0.000000177 -0.000002125 5 7 0.000004032 0.000001876 0.000002932 6 7 0.000001513 -0.000005720 -0.000006280 7 7 0.000003036 -0.000002220 -0.000005413 8 7 -0.000000312 -0.000000690 0.000000309 9 7 -0.000001007 -0.000003706 -0.000000090 10 6 -0.000000713 0.000001496 0.000010318 11 6 0.000002724 0.000002728 0.000002028 12 6 0.000000091 0.000001359 0.000001802 13 6 0.000002675 -0.000000871 0.000000374 14 6 -0.000003535 0.000000033 -0.000000235 15 6 0.000000240 0.000001047 -0.000000872 16 6 0.000002040 0.000003763 -0.000000419 17 6 0.000000357 0.000002490 0.000000167 18 6 -0.000001416 -0.000001129 -0.000001080 19 6 -0.000004177 -0.000002470 -0.000002138 20 6 -0.000001262 -0.000000950 -0.000000424 21 6 -0.000001867 -0.000000393 -0.000000449 22 6 -0.000000942 -0.000002053 0.000000939 23 6 -0.000001765 -0.000001674 -0.000001411 24 6 -0.000000081 -0.000002683 -0.000000591 25 6 -0.000001660 -0.000000947 -0.000000853 26 6 0.000000246 0.000000879 0.000001117 27 6 -0.000000087 0.000001630 -0.000000519 28 6 0.000001858 -0.000000291 0.000001131 29 6 -0.000000646 0.000001918 0.000001085 30 6 0.000001322 0.000002211 -0.000000533 31 6 0.000001722 0.000000165 0.000001288 32 1 0.000001763 -0.000001923 0.000000646 33 1 0.000002031 -0.000000340 0.000001690 34 1 -0.000000521 0.000000281 0.000000409 35 1 0.000000860 0.000000939 0.000000524 36 1 -0.000000570 0.000001139 -0.000000434 37 1 -0.000000721 -0.000000684 -0.000000641 38 1 -0.000001629 -0.000001609 -0.000000997 39 1 -0.000002295 -0.000002143 -0.000001007 40 1 -0.000001473 -0.000001093 -0.000000397 41 1 0.000000307 -0.000000784 -0.000000198 42 1 0.000001155 0.000001573 0.000000433 43 1 0.000001964 0.000001994 0.000000633 44 1 0.000001635 0.000000255 0.000001240 45 1 0.000000239 0.000000489 0.000000393 46 1 -0.000001348 0.000000606 -0.000000494 47 1 -0.000001203 0.000001862 -0.000000627 48 1 -0.000001090 0.000001965 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010318 RMS 0.000001906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004277 RMS 0.000000772 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= -2.22D-10 DEPred=-1.29D-09 R= 1.72D-01 Trust test= 1.72D-01 RLast= 5.72D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00217 0.00321 0.00537 0.00780 Eigenvalues --- 0.01082 0.01211 0.01366 0.01690 0.01747 Eigenvalues --- 0.01844 0.01885 0.01963 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02228 Eigenvalues --- 0.02252 0.02256 0.02261 0.02266 0.02281 Eigenvalues --- 0.02297 0.02307 0.02312 0.02325 0.02377 Eigenvalues --- 0.02389 0.02541 0.02593 0.03733 0.04469 Eigenvalues --- 0.04631 0.04996 0.05231 0.05502 0.05617 Eigenvalues --- 0.05707 0.05856 0.06137 0.06396 0.06719 Eigenvalues --- 0.07439 0.08137 0.08177 0.09524 0.12780 Eigenvalues --- 0.15471 0.15705 0.15876 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16027 0.16070 0.16176 0.16497 0.17191 Eigenvalues --- 0.19072 0.19662 0.21221 0.22039 0.22263 Eigenvalues --- 0.22722 0.22955 0.23230 0.23622 0.24063 Eigenvalues --- 0.24504 0.24605 0.24852 0.24990 0.24998 Eigenvalues --- 0.25059 0.25542 0.25714 0.25921 0.26378 Eigenvalues --- 0.29270 0.29809 0.30724 0.30948 0.31744 Eigenvalues --- 0.33427 0.34385 0.34568 0.34996 0.35027 Eigenvalues --- 0.35085 0.35166 0.35377 0.35846 0.35950 Eigenvalues --- 0.35977 0.35998 0.36011 0.36046 0.36165 Eigenvalues --- 0.36390 0.36461 0.36500 0.36941 0.38245 Eigenvalues --- 0.39289 0.39981 0.41527 0.42196 0.42913 Eigenvalues --- 0.43565 0.44228 0.46109 0.46494 0.47079 Eigenvalues --- 0.47300 0.47456 0.47729 0.47922 0.48420 Eigenvalues --- 0.48909 0.49858 0.50168 0.52006 0.52875 Eigenvalues --- 0.53352 0.53706 0.54560 0.56116 0.60345 Eigenvalues --- 0.64534 0.69115 1.29121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.33349204D-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= 1.63745378D-03 Quartic linear search produced a step of -0.46333. Iteration 1 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00001 -0.00001 -0.00000 2.53576 R5 2.65101 -0.00000 0.00000 -0.00001 -0.00000 2.65101 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54791 -0.00000 0.00000 -0.00001 -0.00000 2.54791 R8 2.54015 0.00000 -0.00000 0.00001 0.00000 2.54015 R9 2.72192 0.00000 0.00001 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19010 0.00000 -0.00000 0.00000 0.00000 2.19010 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92450 0.00000 -0.00001 0.00001 0.00001 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00001 0.00000 2.86652 R23 2.88941 0.00000 -0.00000 0.00001 0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 -0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 -0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 -0.00000 0.00000 0.00000 2.64236 R38 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61227 0.00000 -0.00000 0.00000 0.00000 2.61228 R48 2.62254 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60812 0.00000 0.00000 0.00000 0.00000 2.60812 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12425 -0.00000 -0.00001 0.00001 -0.00000 2.12425 A5 2.24052 0.00000 0.00001 -0.00001 0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 -0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 0.00000 2.12052 A11 2.14922 -0.00000 -0.00000 0.00000 -0.00000 2.14922 A12 1.92776 -0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13796 -0.00000 0.00000 -0.00001 -0.00001 2.13796 A14 2.21741 0.00000 -0.00000 0.00001 0.00001 2.21741 A15 1.97308 0.00000 0.00000 -0.00000 -0.00000 1.97308 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88153 A17 1.88257 -0.00000 -0.00001 0.00001 -0.00000 1.88257 A18 1.92938 0.00000 0.00001 -0.00000 0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00001 -0.00000 1.89976 A21 1.91672 0.00000 -0.00000 0.00000 0.00000 1.91672 A22 1.92785 -0.00000 -0.00001 0.00001 -0.00000 1.92785 A23 1.86517 -0.00000 -0.00000 -0.00000 -0.00001 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93896 0.00000 0.00001 -0.00001 -0.00000 1.93896 A26 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A27 1.94032 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91644 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A32 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00001 -0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 -0.00000 -0.00000 1.92849 A35 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 -0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 -0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 -0.00000 0.00000 -0.00000 1.89502 A39 1.98532 0.00000 -0.00000 0.00000 0.00000 1.98532 A40 2.14719 -0.00000 -0.00001 -0.00000 -0.00001 2.14719 A41 2.15065 0.00000 0.00001 -0.00000 0.00001 2.15065 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00001 -0.00000 2.10781 A44 2.24596 -0.00000 -0.00001 0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 -0.00000 0.00000 0.00000 1.98973 A46 2.08523 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 -0.00000 -0.00000 2.20818 A48 2.11615 -0.00000 -0.00000 -0.00000 -0.00000 2.11615 A49 2.09154 0.00000 -0.00000 0.00000 0.00000 2.09154 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 2.09710 -0.00000 -0.00000 0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.031991D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900666 8.092443 6.695151 2 9 0 -1.721980 11.017668 3.033513 3 9 0 2.311738 9.208268 -0.085543 4 8 0 1.182264 8.320802 4.471644 5 7 0 1.081301 11.279607 4.988736 6 7 0 2.355702 11.068536 5.375063 7 7 0 2.181603 13.006292 4.224046 8 7 0 -0.474763 7.323530 6.509804 9 7 0 3.565012 4.010336 12.040596 10 6 0 2.971419 12.130762 4.894138 11 6 0 0.999498 12.431936 4.301498 12 6 0 0.044909 10.310271 5.235646 13 6 0 0.064276 9.133309 4.230957 14 6 0 -1.252554 8.310133 4.388836 15 6 0 -1.246986 7.079915 3.480864 16 6 0 -1.420914 7.886542 5.817150 17 6 0 -2.169384 7.370107 8.065391 18 6 0 -0.874212 7.027309 7.792982 19 6 0 2.814028 4.523415 11.322301 20 6 0 0.071315 6.388388 8.713534 21 6 0 -0.192464 6.308721 10.084407 22 6 0 0.700569 5.696770 10.942106 23 6 0 1.887063 5.154541 10.438727 24 6 0 2.164279 5.234145 9.071761 25 6 0 1.261790 5.845770 8.221709 26 6 0 0.183839 9.635123 2.804468 27 6 0 1.217049 9.191721 1.985664 28 6 0 1.306647 9.651795 0.684965 29 6 0 0.400657 10.547802 0.148995 30 6 0 -0.631539 11.001344 0.958205 31 6 0 -0.717800 10.539199 2.255827 32 1 0 4.028027 12.282344 5.038694 33 1 0 0.071116 12.800397 3.897744 34 1 0 1.026362 7.880800 5.322919 35 1 0 -2.084105 8.960701 4.117893 36 1 0 -2.727356 7.222654 8.973597 37 1 0 -1.096233 6.741683 10.489518 38 1 0 0.491575 5.641306 12.000477 39 1 0 3.081724 4.815325 8.684546 40 1 0 1.469257 5.902720 7.163600 41 1 0 1.944236 8.496071 2.372435 42 1 0 0.507775 10.882927 -0.871687 43 1 0 -1.364400 11.708222 0.598460 44 1 0 -0.909952 10.827920 5.198333 45 1 0 0.190755 9.913900 6.237838 46 1 0 -0.389357 6.452566 3.715314 47 1 0 -2.156565 6.498566 3.621154 48 1 0 -1.183918 7.378410 2.435977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832581 0.000000 3 F 8.625082 5.410482 0.000000 4 O 4.654723 4.216153 4.778207 0.000000 5 N 5.378283 3.427812 5.617182 3.005346 0.000000 6 N 6.182974 4.702440 5.768947 3.121404 1.348294 7 N 7.488773 4.539818 5.745823 4.797270 2.185602 8 N 2.551585 5.223678 7.403745 2.809695 4.515033 9 N 9.329650 12.577064 13.252639 9.030317 10.427839 10 C 7.350717 5.169999 5.811486 4.230292 2.075080 11 C 6.306508 3.318792 5.600012 4.118710 1.344191 12 C 3.965517 2.910618 5.887952 2.415629 1.440377 13 C 3.993311 2.859265 4.867122 1.402852 2.493023 14 C 2.843017 3.063986 5.790587 2.436249 3.824204 15 C 3.753866 3.991447 5.469339 2.902190 5.033092 16 C 1.732901 4.200384 7.107844 2.962348 4.296538 17 C 1.712921 6.230944 9.481404 5.005235 5.942806 18 C 2.538949 6.268511 8.773712 4.115034 5.456177 19 C 8.173507 11.465370 12.342571 8.000894 9.421386 20 C 3.976222 7.543791 9.507627 4.791874 6.230426 21 C 4.690744 8.615609 10.867672 6.118942 7.231739 22 C 6.061747 9.834966 11.684843 6.998890 8.170413 23 C 6.750406 10.111313 11.285979 6.791762 8.238209 24 C 6.282660 9.220228 9.983568 5.626089 7.375062 25 C 4.970307 7.910044 9.023260 4.493895 6.325446 26 C 5.199177 2.365594 3.614184 2.346012 2.877637 27 C 6.351634 3.615240 2.342758 2.634352 3.660073 28 C 7.500360 4.068645 1.341867 4.015713 4.606843 29 C 7.731732 3.612036 2.345547 4.925011 4.941853 30 C 6.820791 2.344404 3.601029 4.776970 4.388215 31 C 5.518977 1.357241 4.053578 3.666248 3.354662 32 H 8.264738 6.219544 6.217186 4.910573 3.113064 33 H 6.230714 2.672117 5.812947 4.650891 2.126862 34 H 4.165256 4.757595 5.715403 0.970864 3.415638 35 H 2.839525 2.353323 6.087167 3.347205 4.019389 36 H 2.444971 7.120219 10.554769 6.062890 6.844256 37 H 4.413360 8.617866 11.381135 6.625705 7.456072 38 H 6.757356 10.686980 12.732168 8.021227 9.016802 39 H 7.105363 9.668444 9.838968 5.800419 7.710230 40 H 4.910251 7.307826 8.011648 3.629892 5.813042 41 H 6.505525 4.498512 2.585332 2.240089 3.916345 42 H 8.755644 4.498949 2.583948 5.964110 5.901766 43 H 7.252835 2.556210 4.497957 5.741225 5.043777 44 H 3.699492 2.319879 6.397023 3.345308 2.052570 45 H 3.617143 3.891601 6.706835 2.576915 2.053894 46 H 4.227919 4.804258 5.416302 2.555843 5.204302 47 H 3.541693 4.577824 6.406858 3.897648 5.934005 48 H 4.647325 3.727031 4.682527 3.260500 5.183352 6 7 8 9 10 6 N 0.000000 7 N 2.260542 0.000000 8 N 4.829518 6.676433 0.000000 9 N 9.783145 11.997479 7.608330 0.000000 10 C 1.318605 1.356240 6.131560 10.833537 0.000000 11 C 2.202428 1.316531 5.757245 11.721725 2.080961 12 C 2.436015 3.585711 3.288489 9.919055 3.463419 13 C 3.210096 4.413969 2.959562 9.974490 4.228003 14 C 4.647682 5.820181 2.465126 10.012323 5.717909 15 C 5.698812 6.886907 3.135308 10.288180 6.730776 16 C 4.958161 6.459717 1.300751 8.866550 6.177211 17 C 6.433712 8.090340 2.300817 7.744263 7.690808 18 C 5.710534 7.604180 1.376173 6.844783 7.016937 19 C 8.855411 11.079007 6.466600 1.158954 9.960812 20 C 6.186081 8.270760 2.455426 5.378698 7.481527 21 C 7.164280 9.210727 3.726569 4.819530 8.416960 22 C 7.911214 10.037675 4.865496 3.500825 9.117617 23 C 7.799721 10.017935 5.071407 2.586639 8.976968 24 C 6.909583 9.160072 4.230094 3.503389 8.103538 25 C 6.047919 8.252299 2.851317 4.822608 7.314143 26 C 3.657817 4.167859 4.416643 11.330340 4.285503 27 C 4.038192 4.526772 5.178824 11.552546 4.491658 28 C 5.010459 4.954119 6.520966 12.879309 5.160802 29 C 5.604030 5.081533 7.184858 13.934194 5.624140 30 C 5.332613 4.753872 6.661167 13.758801 5.454214 31 C 4.410923 4.285670 5.338156 12.518395 4.806671 32 H 2.093596 2.144069 6.857778 10.847448 1.077170 33 H 3.225082 2.145465 6.092365 12.481126 3.138944 34 H 3.454204 5.367754 1.993144 8.157966 4.693536 35 H 5.073000 5.879995 3.315351 10.917319 6.017488 36 H 7.319681 8.950228 3.339854 7.701907 8.556140 37 H 7.536257 9.446993 4.069753 5.620793 8.769050 38 H 8.765039 10.843067 5.823330 3.479611 9.937943 39 H 7.112133 9.370071 4.865100 3.484916 8.239841 40 H 5.538078 7.720697 2.495068 5.635458 6.796724 41 H 3.975256 4.881281 4.933988 10.780634 4.541483 42 H 6.516991 5.768610 8.253551 14.943434 6.393071 43 H 6.088045 5.234882 7.413567 14.645102 6.118064 44 H 3.279272 3.905413 3.766974 10.645248 4.105480 45 H 2.600877 4.193056 2.688289 8.939221 3.801591 46 H 5.621148 7.058326 2.928319 9.534770 6.702712 47 H 6.657430 7.844341 3.442866 10.479252 7.722586 48 H 5.897811 6.796836 4.135455 11.231427 6.774528 11 12 13 14 15 11 C 0.000000 12 C 2.507057 0.000000 13 C 3.429367 1.547584 0.000000 14 C 4.697726 2.530030 1.560957 0.000000 15 C 5.862104 3.896595 2.549211 1.529013 0.000000 16 C 5.368072 2.891582 2.505240 1.499285 2.477727 17 C 7.059094 4.642749 4.775039 3.904008 4.685394 18 C 6.701585 4.261760 4.243114 3.657457 4.328521 19 C 10.729813 8.843252 8.893785 8.885339 9.193240 20 C 7.540030 5.241905 5.256247 4.914136 5.440309 21 C 8.506267 6.291203 6.504390 6.129353 6.731533 22 C 9.463060 7.367359 7.566650 7.320499 7.834296 23 C 9.561058 7.552956 7.595364 7.511067 7.870272 24 C 8.713226 6.706308 6.561012 6.562487 6.804538 25 C 7.669056 5.507190 5.307358 5.204413 5.503879 26 C 3.275448 2.527004 1.516899 2.515759 3.005638 27 C 3.988660 3.631453 2.524607 3.556877 3.573069 28 C 4.571962 4.768047 3.792937 4.697684 4.577408 29 C 4.599114 5.104605 4.333169 5.071146 5.083535 30 C 3.985534 4.385392 3.832052 4.404260 4.703211 31 C 3.273581 3.084388 2.547412 3.131202 3.707749 32 H 3.120548 4.448942 5.126420 6.639677 7.570857 33 H 1.077347 2.826906 3.682203 4.706990 5.885160 34 H 4.664425 2.621678 1.920096 2.500059 3.033595 35 H 4.646697 2.757428 2.158268 1.090012 2.154978 36 H 7.928087 5.584900 5.825499 4.937376 5.690517 37 H 8.663871 6.452922 6.799723 6.301015 7.018430 38 H 10.278371 8.231749 8.528898 8.252375 8.813399 39 H 9.031032 7.163211 6.898147 7.032266 7.137535 40 H 7.144436 5.017199 4.583783 4.572002 4.725073 41 H 4.483843 3.885452 2.719269 3.784166 3.663060 42 H 5.422459 6.151560 5.412470 6.114829 6.040430 43 H 4.452445 5.044196 4.676145 5.091805 5.453739 44 H 2.650128 1.086790 2.180974 2.666818 4.136525 45 H 3.277801 1.087552 2.157056 2.841482 4.207075 46 H 6.166473 4.169159 2.767319 2.156222 1.088145 47 H 6.754886 4.688515 3.499409 2.165259 1.088568 48 H 5.812538 4.236033 2.803500 2.164828 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425180 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.716997 6.598903 5.685832 0.000000 20 C 3.586119 2.530730 1.466170 4.219748 0.000000 21 C 4.712546 3.018474 2.496353 3.709271 1.398292 22 C 5.963302 4.394563 3.763941 2.447043 2.416782 23 C 6.305990 5.195789 4.258152 1.427686 2.792062 24 C 5.520989 4.935155 3.752751 2.447906 2.416838 25 C 4.140477 3.757791 2.478375 3.711029 1.397697 26 C 3.835234 6.192355 5.727603 10.276232 6.743219 27 C 4.831421 7.193698 6.540872 10.560124 7.378050 28 C 6.074128 8.471102 7.884668 11.904848 8.754072 29 C 6.521381 8.909106 8.511739 12.921315 9.526831 30 C 5.825328 8.127911 7.909869 12.698424 9.050883 31 C 4.495996 6.775047 6.558805 11.439599 7.717117 32 H 7.044148 8.467518 7.696327 10.057758 7.993668 33 H 5.482358 7.202581 7.028163 11.452339 8.019083 34 H 2.496689 4.242022 3.231383 7.103546 3.825660 35 H 2.116864 4.256759 4.325290 9.776744 5.690566 36 H 3.480042 1.076064 2.205936 6.596154 2.931926 37 H 4.821529 2.724511 2.720695 4.572132 2.154555 38 H 6.850710 5.055132 4.635665 2.665219 3.396873 39 H 6.158578 5.872342 4.619219 2.667325 3.396753 40 H 3.755206 4.025688 2.674447 4.583196 2.142991 41 H 4.854052 7.113326 6.283569 9.830496 6.939719 42 H 7.578833 9.968873 9.583954 13.944732 10.595651 43 H 6.468629 8.673079 8.597231 13.567663 9.808992 44 H 3.048889 4.665047 4.601970 9.545565 5.747083 45 H 2.623859 3.921873 3.447468 7.860703 4.309590 46 H 2.745562 4.788898 4.146419 8.476412 5.019815 47 H 2.700011 4.528906 4.396379 9.376336 5.559489 48 H 3.427346 5.715025 5.377425 10.153883 6.477922 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419641 1.397062 0.000000 25 C 2.408074 2.781678 2.404981 1.382448 0.000000 26 C 8.012744 9.055319 9.014350 7.910102 6.698334 27 C 8.711375 9.628048 9.391593 8.171440 7.077122 28 C 10.088260 11.009928 10.756303 9.517852 8.443361 29 C 10.818226 11.836964 11.712184 10.533806 9.381864 30 C 10.271371 11.383817 11.419665 10.339583 9.106213 31 C 8.914011 10.045513 10.136059 9.105324 7.844666 32 H 8.885715 9.449447 9.195089 8.331644 7.695007 33 H 8.971407 10.024010 10.224541 9.402125 8.275338 34 H 5.160304 6.037499 5.860442 4.727944 3.549613 35 H 6.797838 8.060865 8.379139 7.515105 6.143217 36 H 2.914593 4.237219 5.264652 5.281278 4.286540 37 H 1.080912 2.127247 3.379594 3.861819 3.392033 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149286 1.080301 2.142008 40 H 3.384859 3.861400 3.385379 2.138019 1.079760 41 H 8.296053 9.100663 8.731218 7.454499 6.457851 42 H 11.893263 12.903453 12.753129 11.555297 10.422636 43 H 10.977761 12.140538 12.261876 11.232189 9.968909 44 H 6.694152 7.868508 8.214150 7.466235 6.219251 45 H 5.285856 6.338315 6.570877 5.816014 4.651079 46 H 6.373760 7.347496 7.216041 6.057817 4.837571 47 H 6.757764 7.899521 8.039691 7.069482 5.768570 48 H 7.786251 8.873187 8.855537 7.735757 6.465692 26 27 28 29 30 26 C 0.000000 27 C 1.390888 0.000000 28 C 2.398598 1.382575 0.000000 29 C 2.816297 2.424624 1.382357 0.000000 30 C 2.437229 2.783466 2.377500 1.387786 0.000000 31 C 1.389716 2.373252 2.711730 2.385322 1.380160 32 H 5.174682 5.174412 5.768939 6.330529 6.324785 33 H 3.350660 4.241669 4.664996 4.385875 3.517272 34 H 3.182781 3.590564 4.972485 5.854392 5.615796 35 H 2.706196 3.936673 4.874403 4.944197 4.032096 36 H 7.235552 8.262370 9.532855 9.935526 9.105902 37 H 8.310871 9.147103 10.505801 11.119966 10.450195 38 H 10.030546 10.650270 12.032838 12.827299 12.325711 39 H 8.136554 8.216135 9.515022 10.625679 10.571258 40 H 5.880915 6.139394 7.486970 8.480765 8.301580 41 H 2.140815 1.078110 2.142375 3.396457 3.861483 42 H 3.895647 3.395247 2.139403 1.079618 2.158834 43 H 3.400184 3.862770 3.372072 2.159634 1.079897 44 H 2.889590 4.185992 5.164017 5.224172 4.252796 45 H 3.444676 4.433487 5.669948 6.125348 5.452818 46 H 3.359592 3.615965 4.721706 5.487596 5.324629 47 H 3.997806 4.616187 5.527920 5.915369 5.449038 48 H 2.664450 3.042289 3.799636 4.217370 3.951529 31 32 33 34 35 31 C 0.000000 32 H 5.771115 0.000000 33 H 2.903669 4.150577 0.000000 34 H 4.417719 5.335201 5.210188 0.000000 35 H 2.797451 7.017075 4.408708 3.506177 0.000000 36 H 7.756688 9.312310 8.044063 5.277404 5.197349 37 H 9.075131 9.309589 9.028965 5.700591 6.818910 38 H 10.973156 10.250673 10.820520 7.063364 8.932393 39 H 9.408908 8.363259 9.784611 4.992212 8.045139 40 H 7.096928 7.194591 7.758774 2.738076 5.590525 41 H 3.357738 5.078089 4.935825 3.150621 4.414752 42 H 3.376615 7.020195 5.158957 6.903249 5.942113 43 H 2.128749 7.008820 3.760163 6.533408 4.522528 44 H 2.962874 5.150191 2.558259 3.528506 2.456113 45 H 4.131934 4.666061 3.717825 2.380926 3.252344 46 H 4.351844 7.433097 6.367125 2.574589 3.053683 47 H 4.501209 8.585493 6.689704 3.864919 2.512789 48 H 3.200048 7.614925 5.754113 3.670445 2.478472 36 37 38 39 40 36 H 0.000000 37 H 2.278137 0.000000 38 H 4.692993 2.452542 0.000000 39 H 6.294775 4.942075 4.287950 0.000000 40 H 4.757087 4.283379 4.941618 2.468958 0.000000 41 H 8.186617 8.843606 10.146877 7.394898 5.468669 42 H 10.990600 12.198349 13.898470 11.608729 9.502249 43 H 9.597962 11.071199 13.048299 11.518022 9.210566 44 H 5.527524 6.687950 8.668011 8.014890 5.812101 45 H 4.821053 5.458579 7.180081 6.351342 4.310588 46 H 5.805929 6.817119 8.371268 6.278713 3.955687 47 H 5.431275 6.953979 8.829530 7.477360 5.103973 48 H 6.719147 8.079148 9.864303 7.988099 5.618489 41 42 43 44 45 41 H 0.000000 42 H 4.276076 0.000000 43 H 4.940847 2.519421 0.000000 44 H 4.644309 6.233628 4.705346 0.000000 45 H 4.475072 7.182260 6.118879 1.768491 0.000000 46 H 3.380073 6.439994 6.187682 4.649096 4.322093 47 H 4.729259 6.819601 6.074926 4.773348 4.901169 48 H 3.322431 5.107260 4.707049 4.427730 4.772063 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767828 1.767714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392644 0.0703511 0.0656632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674259076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275972623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000078 -0.000006 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2322 1266. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000352 0.000001553 -0.000000126 2 9 0.000001509 0.000001403 0.000000410 3 9 0.000000884 0.000000196 -0.000000050 4 8 -0.000001053 -0.000000495 -0.000000485 5 7 0.000003521 0.000000641 -0.000000298 6 7 0.000000885 -0.000000976 0.000001591 7 7 0.000001685 0.000000597 0.000001644 8 7 -0.000000534 0.000000717 0.000000091 9 7 -0.000001999 -0.000003654 -0.000000709 10 6 0.000001799 -0.000003589 0.000000377 11 6 0.000001944 0.000000736 0.000000693 12 6 0.000000357 -0.000000174 0.000000786 13 6 0.000001604 0.000000190 -0.000000092 14 6 -0.000001785 0.000000359 -0.000000308 15 6 0.000000032 0.000001514 -0.000000505 16 6 0.000001088 0.000000781 -0.000000799 17 6 -0.000000612 0.000000489 -0.000000288 18 6 -0.000000904 -0.000000137 -0.000000404 19 6 -0.000002454 -0.000002498 -0.000001259 20 6 -0.000001046 -0.000000816 -0.000000452 21 6 -0.000001526 -0.000000612 -0.000000965 22 6 -0.000000957 -0.000001996 -0.000000007 23 6 -0.000002229 -0.000001823 -0.000001211 24 6 -0.000000928 -0.000002330 -0.000000482 25 6 -0.000002094 -0.000000705 -0.000000652 26 6 0.000000073 0.000001195 0.000000750 27 6 0.000000340 0.000000922 -0.000000531 28 6 0.000000562 0.000000284 0.000001387 29 6 0.000000482 0.000001593 0.000000526 30 6 0.000001481 0.000001802 -0.000000047 31 6 0.000001274 0.000000751 0.000001317 32 1 0.000001867 -0.000001744 0.000000925 33 1 0.000002122 0.000000152 0.000001241 34 1 -0.000000382 0.000000008 0.000000148 35 1 0.000000516 0.000001712 0.000000117 36 1 -0.000000681 0.000000828 -0.000000353 37 1 -0.000000900 -0.000000593 -0.000000564 38 1 -0.000001534 -0.000001712 -0.000000880 39 1 -0.000002169 -0.000002175 -0.000000896 40 1 -0.000001434 -0.000000980 -0.000000614 41 1 0.000000110 -0.000000307 -0.000000284 42 1 0.000001167 0.000001540 0.000000547 43 1 0.000001790 0.000002067 0.000000745 44 1 0.000001318 0.000000669 0.000000670 45 1 0.000000568 0.000000321 0.000000457 46 1 -0.000001269 0.000000771 -0.000000580 47 1 -0.000001253 0.000001744 -0.000000476 48 1 -0.000000881 0.000001782 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001349 RMS 0.000000300 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= -7.95D-10 DEPred=-7.03D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.01D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00229 0.00341 0.00528 0.00772 Eigenvalues --- 0.01042 0.01150 0.01349 0.01691 0.01722 Eigenvalues --- 0.01844 0.01879 0.01949 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02228 Eigenvalues --- 0.02246 0.02256 0.02261 0.02266 0.02281 Eigenvalues --- 0.02299 0.02311 0.02314 0.02326 0.02377 Eigenvalues --- 0.02386 0.02542 0.02600 0.03724 0.04569 Eigenvalues --- 0.04744 0.04998 0.05378 0.05477 0.05603 Eigenvalues --- 0.05705 0.05956 0.06412 0.06724 0.07178 Eigenvalues --- 0.07473 0.08166 0.08362 0.09580 0.12777 Eigenvalues --- 0.15444 0.15687 0.15734 0.15922 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16031 0.16204 0.16502 0.17146 Eigenvalues --- 0.19113 0.19685 0.21103 0.22038 0.22326 Eigenvalues --- 0.22663 0.22942 0.23171 0.23670 0.24042 Eigenvalues --- 0.24493 0.24560 0.24706 0.24994 0.24998 Eigenvalues --- 0.25070 0.25609 0.25767 0.25959 0.26616 Eigenvalues --- 0.29425 0.29734 0.30586 0.30977 0.31806 Eigenvalues --- 0.33469 0.34562 0.34662 0.34990 0.35029 Eigenvalues --- 0.35088 0.35175 0.35387 0.35839 0.35950 Eigenvalues --- 0.35983 0.35994 0.36011 0.36039 0.36174 Eigenvalues --- 0.36396 0.36456 0.36522 0.37013 0.38197 Eigenvalues --- 0.39291 0.40164 0.41512 0.42206 0.42903 Eigenvalues --- 0.43391 0.44040 0.46107 0.46214 0.47031 Eigenvalues --- 0.47226 0.47484 0.47843 0.47916 0.48326 Eigenvalues --- 0.48840 0.50120 0.50739 0.51907 0.52817 Eigenvalues --- 0.53169 0.53749 0.54552 0.56241 0.60411 Eigenvalues --- 0.64372 0.68236 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=-9.48766614D-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= 1.69867250D-03 Quartic linear search produced a step of -0.03408. Iteration 1 RMS(Cart)= 0.00006291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65101 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 -0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19010 0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 -0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05373 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 -0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 -0.00000 0.00000 0.00000 2.61228 R48 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60812 0.00000 -0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A5 2.24052 0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 -0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12051 A11 2.14922 -0.00000 0.00000 -0.00000 -0.00000 2.14922 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21741 0.00000 -0.00000 0.00001 0.00001 2.21742 A15 1.97308 0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88153 0.00000 -0.00000 0.00000 0.00000 1.88153 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 -0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 -0.00000 0.00000 0.00000 1.89588 A20 1.89976 -0.00000 0.00000 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1.98532 -0.00000 -0.00000 -0.00000 -0.00000 1.98532 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15065 0.00000 -0.00000 0.00001 0.00001 2.15066 A42 1.92920 0.00000 -0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09154 0.00000 -0.00000 0.00000 0.00000 2.09154 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 -0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 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3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D102 -0.01326 0.00000 -0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 -0.00000 0.00001 0.00000 3.13293 D105 0.03032 -0.00000 -0.00000 0.00000 0.00000 0.03032 D106 -3.13421 0.00000 -0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00668 -0.00000 0.00000 -0.00001 -0.00001 0.00667 D112 -3.13673 -0.00000 0.00000 -0.00001 -0.00001 -3.13674 D113 -3.13830 0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.232280D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900684 8.092399 6.695137 2 9 0 -1.721971 11.017683 3.033527 3 9 0 2.311708 9.208257 -0.085564 4 8 0 1.182248 8.320776 4.471627 5 7 0 1.081338 11.279579 4.988731 6 7 0 2.355737 11.068479 5.375043 7 7 0 2.181658 13.006258 4.224058 8 7 0 -0.474761 7.323546 6.509810 9 7 0 3.565034 4.010408 12.040624 10 6 0 2.971466 12.130700 4.894126 11 6 0 0.999545 12.431921 4.301512 12 6 0 0.044930 10.310261 5.235645 13 6 0 0.064273 9.133300 4.230952 14 6 0 -1.252568 8.310142 4.388838 15 6 0 -1.247028 7.079935 3.480850 16 6 0 -1.420919 7.886542 5.817150 17 6 0 -2.169401 7.370067 8.065378 18 6 0 -0.874218 7.027299 7.792980 19 6 0 2.814043 4.523472 11.322325 20 6 0 0.071313 6.388393 8.713538 21 6 0 -0.192516 6.308639 10.084397 22 6 0 0.700522 5.696705 10.942102 23 6 0 1.887073 5.154579 10.438744 24 6 0 2.164339 5.234269 9.071793 25 6 0 1.261843 5.845877 8.221735 26 6 0 0.183831 9.635120 2.804464 27 6 0 1.217031 9.191712 1.985649 28 6 0 1.306626 9.651789 0.684952 29 6 0 0.400639 10.547808 0.148993 30 6 0 -0.631546 11.001357 0.958212 31 6 0 -0.717801 10.539207 2.255833 32 1 0 4.028078 12.282263 5.038675 33 1 0 0.071162 12.800399 3.897775 34 1 0 1.026351 7.880789 5.322911 35 1 0 -2.084112 8.960725 4.117909 36 1 0 -2.727380 7.222600 8.973577 37 1 0 -1.096333 6.741516 10.489493 38 1 0 0.491488 5.641173 12.000462 39 1 0 3.081826 4.815528 8.684593 40 1 0 1.469350 5.902891 7.163637 41 1 0 1.944212 8.496049 2.372410 42 1 0 0.507753 10.882936 -0.871689 43 1 0 -1.364402 11.708243 0.598474 44 1 0 -0.909923 10.827925 5.198341 45 1 0 0.190775 9.913887 6.237836 46 1 0 -0.389395 6.452580 3.715268 47 1 0 -2.156605 6.498588 3.621158 48 1 0 -1.183990 7.378446 2.435966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832602 0.000000 3 F 8.625084 5.410482 0.000000 4 O 4.654728 4.216151 4.778210 0.000000 5 N 5.378331 3.427821 5.617174 3.005344 0.000000 6 N 6.183014 4.702444 5.768933 3.121395 1.348293 7 N 7.488822 4.539837 5.745830 4.797276 2.185601 8 N 2.551584 5.223669 7.403749 2.809686 4.515011 9 N 9.329651 12.577047 13.252656 9.030319 10.427789 10 C 7.350760 5.170009 5.811478 4.230287 2.075077 11 C 6.306559 3.318811 5.600019 4.118717 1.344192 12 C 3.965561 2.910620 5.887950 2.415630 1.440377 13 C 3.993327 2.859264 4.867123 1.402850 2.493023 14 C 2.843012 3.063982 5.790591 2.436246 3.824205 15 C 3.753839 3.991432 5.469339 2.902190 5.033091 16 C 1.732901 4.200385 7.107845 2.962342 4.296541 17 C 1.712921 6.230956 9.481410 5.005242 5.942840 18 C 2.538949 6.268511 8.773719 4.115036 5.456180 19 C 8.173507 11.465356 12.342588 8.000896 9.421341 20 C 3.976222 7.543786 9.507639 4.791877 6.230412 21 C 4.690742 8.615631 10.867706 6.118975 7.231788 22 C 6.061745 9.834981 11.684877 6.998919 8.170443 23 C 6.750407 10.111301 11.285994 6.791764 8.238172 24 C 6.282664 9.220192 9.983561 5.626061 7.374962 25 C 4.970311 7.910008 9.023250 4.493859 6.325347 26 C 5.199189 2.365593 3.614185 2.346011 2.877635 27 C 6.351641 3.615239 2.342758 2.634354 3.660068 28 C 7.500366 4.068645 1.341866 4.015716 4.606839 29 C 7.731738 3.612035 2.345548 4.925013 4.941852 30 C 6.820802 2.344403 3.601030 4.776970 4.388218 31 C 5.518991 1.357241 4.053578 3.666247 3.354666 32 H 8.264779 6.219554 6.217175 4.910567 3.113061 33 H 6.230760 2.672140 5.812962 4.650897 2.126860 34 H 4.165260 4.757589 5.715410 0.970864 3.415622 35 H 2.839522 2.353318 6.087174 3.347202 4.019389 36 H 2.444969 7.120231 10.554775 6.062899 6.844298 37 H 4.413355 8.617915 11.381186 6.625761 7.456182 38 H 6.757352 10.687009 12.732215 8.021270 9.016868 39 H 7.105368 9.668389 9.838943 5.800366 7.710078 40 H 4.910258 7.307766 8.011612 3.629809 5.812878 41 H 6.505531 4.498512 2.585329 2.240094 3.916341 42 H 8.755649 4.498948 2.583950 5.964112 5.901766 43 H 7.252847 2.556211 4.497957 5.741226 5.043783 44 H 3.699545 2.319882 6.397021 3.345309 2.052571 45 H 3.617190 3.891601 6.706836 2.576920 2.053894 46 H 4.227908 4.804237 5.416275 2.555836 5.204294 47 H 3.541643 4.577820 6.406865 3.897641 5.934004 48 H 4.647291 3.727003 4.682545 3.260519 5.183354 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829486 6.676409 0.000000 9 N 9.783084 11.997406 7.608333 0.000000 10 C 1.318605 1.356241 6.131529 10.833462 0.000000 11 C 2.202430 1.316531 5.757226 11.721667 2.080961 12 C 2.436012 3.585710 3.288471 9.919023 3.463416 13 C 3.210089 4.413975 2.959554 9.974484 4.228000 14 C 4.647675 5.820186 2.465132 10.012334 5.717906 15 C 5.698804 6.886912 3.135337 10.288229 6.730771 16 C 4.958156 6.459721 1.300752 8.866553 6.177208 17 C 6.433741 8.090371 2.300817 7.744265 7.690838 18 C 5.710531 7.604179 1.376174 6.844784 7.016933 19 C 8.855356 11.078943 6.466603 1.158954 9.960745 20 C 6.186060 8.270739 2.455428 5.378699 7.481503 21 C 7.164334 9.210775 3.726577 4.819530 8.417012 22 C 7.911248 10.037702 4.865503 3.500825 9.117648 23 C 7.799674 10.017882 5.071410 2.586639 8.976913 24 C 6.909457 9.159948 4.230094 3.503389 8.103402 25 C 6.047796 8.252184 2.851314 4.822608 7.314014 26 C 3.657809 4.167869 4.416639 11.330338 4.285501 27 C 4.038180 4.526781 5.178825 11.552556 4.491652 28 C 5.010449 4.954131 6.520968 12.879320 5.160799 29 C 5.604026 5.081551 7.184858 13.934198 5.624144 30 C 5.332613 4.753893 6.661164 13.758797 5.454222 31 C 4.410922 4.285688 5.338151 12.518387 4.806677 32 H 2.093595 2.144070 6.857745 10.847363 1.077169 33 H 3.225082 2.145468 6.092346 12.481069 3.138945 34 H 3.454179 5.367742 1.993135 8.157967 4.693515 35 H 5.072994 5.880000 3.315350 10.917321 6.017485 36 H 7.319720 8.950267 3.339855 7.701910 8.556180 37 H 7.536378 9.447110 4.069765 5.620791 8.769175 38 H 8.765115 10.843136 5.823339 3.479611 9.938021 39 H 7.111942 9.369884 4.865096 3.484917 8.239634 40 H 5.537874 7.720514 2.495059 5.635457 6.796517 41 H 3.975243 4.881288 4.933992 10.780650 4.541475 42 H 6.516988 5.768630 8.253551 14.943441 6.393077 43 H 6.088049 5.234907 7.413563 14.645095 6.118076 44 H 3.279272 3.905411 3.766960 10.645216 4.105478 45 H 2.600875 4.193051 2.688266 8.939186 3.801586 46 H 5.621132 7.058320 2.928367 9.534845 6.702697 47 H 6.657420 7.844348 3.442885 10.479293 7.722581 48 H 5.897812 6.796848 4.135483 11.231490 6.774533 11 12 13 14 15 11 C 0.000000 12 C 2.507057 0.000000 13 C 3.429375 1.547585 0.000000 14 C 4.697733 2.530032 1.560957 0.000000 15 C 5.862110 3.896597 2.549210 1.529013 0.000000 16 C 5.368079 2.891587 2.505240 1.499285 2.477731 17 C 7.059127 4.642778 4.775051 3.904007 4.685386 18 C 6.701587 4.261764 4.243118 3.657460 4.328535 19 C 10.729762 8.843223 8.893780 8.885350 9.193287 20 C 7.540014 5.241897 5.256248 4.914143 5.440337 21 C 8.506312 6.291244 6.504419 6.129365 6.731547 22 C 9.463086 7.367385 7.566673 7.320512 7.834319 23 C 9.561016 7.552932 7.595360 7.511077 7.870315 24 C 8.713124 6.706238 6.560981 6.562493 6.804598 25 C 7.668959 5.507117 5.307323 5.204418 5.503937 26 C 3.275459 2.527004 1.516900 2.515760 3.005633 27 C 3.988668 3.631452 2.524608 3.556881 3.573068 28 C 4.571972 4.768046 3.792939 4.697686 4.577404 29 C 4.599129 5.104605 4.333170 5.071147 5.083525 30 C 3.985552 4.385392 3.832052 4.404259 4.703198 31 C 3.273598 3.084389 2.547412 3.131200 3.707737 32 H 3.120548 4.448939 5.126415 6.639673 7.570851 33 H 1.077347 2.826901 3.682210 4.706996 5.885165 34 H 4.664416 2.621667 1.920092 2.500061 3.033612 35 H 4.646703 2.757427 2.158267 1.090012 2.154977 36 H 7.928126 5.584934 5.825512 4.937373 5.690505 37 H 8.663979 6.453011 6.799778 6.301031 7.018427 38 H 10.278434 8.231801 8.528936 8.252390 8.813413 39 H 9.030877 7.163105 6.898094 7.032269 7.137609 40 H 7.144278 5.017075 4.583714 4.572002 4.725152 41 H 4.483851 3.885454 2.719272 3.784170 3.663063 42 H 5.422473 6.151560 5.412471 6.114829 6.040420 43 H 4.452465 5.044197 4.676146 5.091803 5.453724 44 H 2.650127 1.086790 2.180976 2.666821 4.136526 45 H 3.277797 1.087552 2.157059 2.841484 4.207081 46 H 6.166470 4.169159 2.767310 2.156224 1.088145 47 H 6.754895 4.688515 3.499408 2.165258 1.088568 48 H 5.812547 4.236035 2.803507 2.164826 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219748 0.000000 21 C 4.712552 3.018467 2.496354 3.709270 1.398292 22 C 5.963308 4.394559 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792063 24 C 5.520990 4.935161 3.752753 2.447906 2.416839 25 C 4.140477 3.757797 2.478376 3.711030 1.397697 26 C 3.835235 6.192365 5.727607 10.276231 6.743222 27 C 4.831423 7.193706 6.540879 10.560134 7.378058 28 C 6.074130 8.471110 7.884674 11.904858 8.754081 29 C 6.521381 8.909113 8.511744 12.921320 9.526837 30 C 5.825329 8.127919 7.909872 12.698422 9.050885 31 C 4.495996 6.775057 6.558807 11.439592 7.717117 32 H 7.044143 8.467546 7.696320 10.057682 7.993642 33 H 5.482363 7.202607 7.028161 11.452287 8.019064 34 H 2.496685 4.242027 3.231385 7.103548 3.825662 35 H 2.116864 4.256756 4.325288 9.776745 5.690566 36 H 3.480042 1.076064 2.205937 6.596156 2.931928 37 H 4.821538 2.724498 2.720697 4.572130 2.154556 38 H 6.850717 5.055125 4.635666 2.665219 3.396874 39 H 6.158577 5.872349 4.619220 2.667327 3.396754 40 H 3.755203 4.025698 2.674449 4.583196 2.142991 41 H 4.854054 7.113335 6.283578 9.830512 6.939731 42 H 7.578833 9.968879 9.583959 13.944739 10.595658 43 H 6.468630 8.673087 8.597234 13.567657 9.808993 44 H 3.048898 4.665080 4.601976 9.545535 5.747075 45 H 2.623864 3.921908 3.447474 7.860671 4.309580 46 H 2.745578 4.788910 4.146455 8.476485 5.019868 47 H 2.700005 4.528877 4.396379 9.376374 5.559504 48 H 3.427346 5.715014 5.377440 10.153942 6.477955 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398275 0.000000 24 C 2.781080 2.419641 1.397062 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012773 9.055343 9.014350 7.910077 6.698306 27 C 8.711409 9.628079 9.391603 8.171425 7.077103 28 C 10.088292 11.009959 10.756313 9.517839 8.443345 29 C 10.818255 11.836991 11.712189 10.533789 9.381844 30 C 10.271397 11.383840 11.419664 10.339559 9.106188 31 C 8.914036 10.045533 10.136055 9.105296 7.844636 32 H 8.885770 9.449479 9.195027 8.331493 7.694868 33 H 8.971442 10.024027 10.224498 9.402031 8.275248 34 H 5.160334 6.037525 5.860444 4.727918 3.549578 35 H 6.797843 8.060870 8.379141 7.515103 6.143214 36 H 2.914580 4.237211 5.264655 5.281290 4.286552 37 H 1.080912 2.127246 3.379594 3.861820 3.392033 38 H 2.141185 1.080233 2.150208 3.397220 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296091 9.100699 8.731233 7.454489 6.457836 42 H 11.893292 12.903481 12.753136 11.555282 10.422618 43 H 10.977785 12.140558 12.261872 11.232163 9.968882 44 H 6.694189 7.868529 8.214126 7.466171 6.219187 45 H 5.285902 6.338343 6.570850 5.815935 4.650995 46 H 6.373797 7.347544 7.216110 6.057904 4.837657 47 H 6.757750 7.899520 8.039724 7.069546 5.768632 48 H 7.786270 8.873218 8.855589 7.735826 6.465755 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398599 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783465 2.377501 1.387785 0.000000 31 C 1.389716 2.373251 2.711731 2.385322 1.380161 32 H 5.174678 5.174404 5.768934 6.330532 6.324792 33 H 3.350674 4.241682 4.665013 4.385897 3.517298 34 H 3.182780 3.590570 4.972490 5.854394 5.615796 35 H 2.706199 3.936678 4.874409 4.944201 4.032098 36 H 7.235562 8.262380 9.532862 9.935532 9.105910 37 H 8.310923 9.147157 10.505852 11.120015 10.450244 38 H 10.030585 10.650315 12.032882 12.827339 12.325747 39 H 8.136508 8.216100 9.514989 10.625642 10.571214 40 H 5.880858 6.139346 7.486927 8.480722 8.301531 41 H 2.140816 1.078110 2.142374 3.396456 3.861483 42 H 3.895648 3.395246 2.139404 1.079618 2.158833 43 H 3.400185 3.862769 3.372072 2.159633 1.079897 44 H 2.889590 4.185991 5.164016 5.224171 4.252795 45 H 3.444677 4.433489 5.669950 6.125350 5.452819 46 H 3.359570 3.615941 4.721677 5.487564 5.324600 47 H 3.997808 4.616192 5.527925 5.915371 5.449038 48 H 2.664452 3.042305 3.799646 4.217363 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771120 0.000000 33 H 2.903692 4.150579 0.000000 34 H 4.417716 5.335179 5.210179 0.000000 35 H 2.797452 7.017071 4.408715 3.506176 0.000000 36 H 7.756698 9.312349 8.044094 5.277411 5.197344 37 H 9.075180 9.309720 9.029056 5.700641 6.818920 38 H 10.973190 10.250757 10.820569 7.063402 8.932400 39 H 9.408859 8.363028 9.784472 4.992165 8.045133 40 H 7.096872 7.194369 7.758635 2.737993 5.590518 41 H 3.357737 5.078079 4.935837 3.150630 4.414758 42 H 3.376615 7.020200 5.158979 6.903253 5.942116 43 H 2.128750 7.008832 3.760191 6.533407 4.522528 44 H 2.962874 5.150189 2.558252 3.528497 2.456113 45 H 4.131934 4.666056 3.717814 2.380916 3.252340 46 H 4.351818 7.433080 6.367121 2.574613 3.053682 47 H 4.501207 8.585485 6.689715 3.864925 2.512794 48 H 3.200030 7.614931 5.754118 3.670478 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278104 0.000000 38 H 4.692978 2.452540 0.000000 39 H 6.294790 4.942075 4.287951 0.000000 40 H 4.757105 4.283379 4.941617 2.468956 0.000000 41 H 8.186627 8.843661 10.146926 7.394867 5.468622 42 H 10.990605 12.198398 13.898511 11.608696 9.502210 43 H 9.597971 11.071246 13.048332 11.517977 9.210518 44 H 5.527561 6.688033 8.668056 8.014795 5.811996 45 H 4.821093 5.458679 7.180137 6.351225 4.310447 46 H 5.805939 6.817138 8.371306 6.278814 3.955799 47 H 5.431240 6.953935 8.829512 7.477448 5.104073 48 H 6.719130 8.079150 9.864326 7.988184 5.618572 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644311 6.233626 4.705347 0.000000 45 H 4.475078 7.182261 6.118880 1.768488 0.000000 46 H 3.380052 6.439961 6.187652 4.649097 4.322105 47 H 4.729263 6.819603 6.074925 4.773352 4.901170 48 H 3.322458 5.107252 4.707023 4.427724 4.772071 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703514 0.0656630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8671419711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8273133400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000007 -0.000024 0.000029 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3469 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2374 620. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 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 -0.000000523 0.000001642 -0.000000084 2 9 0.000001425 0.000001611 0.000000593 3 9 0.000000866 0.000000144 -0.000000210 4 8 -0.000000126 -0.000000846 -0.000000301 5 7 0.000001406 0.000000107 0.000000034 6 7 0.000000950 -0.000000446 0.000000896 7 7 0.000002930 -0.000000071 0.000001464 8 7 -0.000001317 0.000000507 -0.000000207 9 7 -0.000002650 -0.000003218 -0.000001210 10 6 0.000002274 -0.000001872 0.000000312 11 6 0.000001936 -0.000000598 0.000001724 12 6 0.000000691 -0.000000850 0.000000474 13 6 0.000000426 0.000001198 -0.000000077 14 6 -0.000000547 0.000000597 -0.000000275 15 6 -0.000000563 0.000001589 -0.000000061 16 6 0.000000992 0.000000345 -0.000000163 17 6 -0.000000869 0.000000448 -0.000000618 18 6 -0.000000527 0.000000247 -0.000000308 19 6 -0.000001670 -0.000002997 -0.000000873 20 6 -0.000000932 -0.000000757 -0.000000424 21 6 -0.000001192 -0.000000905 -0.000000891 22 6 -0.000000976 -0.000001790 -0.000000872 23 6 -0.000002318 -0.000001788 -0.000000947 24 6 -0.000001727 -0.000001978 -0.000000444 25 6 -0.000001745 -0.000001013 -0.000000513 26 6 0.000000408 0.000000740 0.000000478 27 6 0.000000555 0.000000345 0.000000012 28 6 -0.000000166 0.000000885 0.000001335 29 6 0.000001262 0.000001322 0.000000156 30 6 0.000001489 0.000001519 0.000000432 31 6 0.000000917 0.000001389 0.000000914 32 1 0.000001983 -0.000001645 0.000000845 33 1 0.000002281 0.000000601 0.000001005 34 1 -0.000000152 -0.000000154 0.000000031 35 1 0.000000168 0.000001801 0.000000178 36 1 -0.000000620 0.000000732 -0.000000313 37 1 -0.000000986 -0.000000451 -0.000000455 38 1 -0.000001488 -0.000001709 -0.000000767 39 1 -0.000002051 -0.000002240 -0.000000856 40 1 -0.000001413 -0.000001008 -0.000000708 41 1 0.000000051 -0.000000067 -0.000000118 42 1 0.000001200 0.000001486 0.000000664 43 1 0.000001654 0.000002125 0.000000824 44 1 0.000001073 0.000000928 0.000000309 45 1 0.000000689 0.000000032 0.000000458 46 1 -0.000001217 0.000000843 -0.000000600 47 1 -0.000001224 0.000001627 -0.000000565 48 1 -0.000000630 0.000001593 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000731 RMS 0.000000171 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= 1.68D-11 DEPred=-1.23D-10 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.92D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00219 0.00337 0.00508 0.00745 Eigenvalues --- 0.00970 0.01128 0.01341 0.01690 0.01720 Eigenvalues --- 0.01844 0.01878 0.01942 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02230 Eigenvalues --- 0.02248 0.02256 0.02261 0.02265 0.02282 Eigenvalues --- 0.02300 0.02309 0.02314 0.02327 0.02384 Eigenvalues --- 0.02397 0.02545 0.02603 0.03736 0.04574 Eigenvalues --- 0.04795 0.04999 0.05361 0.05502 0.05592 Eigenvalues --- 0.05707 0.05958 0.06428 0.06725 0.07228 Eigenvalues --- 0.07532 0.08169 0.08346 0.09568 0.12776 Eigenvalues --- 0.15342 0.15719 0.15780 0.15928 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16058 0.16226 0.16538 0.17101 Eigenvalues --- 0.19061 0.19723 0.20946 0.22037 0.22350 Eigenvalues --- 0.22690 0.22943 0.23365 0.23650 0.24108 Eigenvalues --- 0.24399 0.24598 0.24832 0.24994 0.25000 Eigenvalues --- 0.25186 0.25715 0.25807 0.25970 0.26744 Eigenvalues --- 0.29475 0.29772 0.30583 0.31044 0.31861 Eigenvalues --- 0.33465 0.34555 0.34684 0.34996 0.35027 Eigenvalues --- 0.35093 0.35196 0.35386 0.35841 0.35951 Eigenvalues --- 0.35980 0.35996 0.36012 0.36054 0.36174 Eigenvalues --- 0.36407 0.36458 0.36529 0.37015 0.38392 Eigenvalues --- 0.39402 0.40411 0.41696 0.42228 0.42908 Eigenvalues --- 0.43573 0.44067 0.46111 0.46258 0.46987 Eigenvalues --- 0.47251 0.47543 0.47892 0.48022 0.48301 Eigenvalues --- 0.48859 0.50189 0.51205 0.52155 0.52774 Eigenvalues --- 0.53097 0.53776 0.54609 0.56430 0.60509 Eigenvalues --- 0.64604 0.69084 1.29070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.60863302D-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= 1.70803660D-03 Quartic linear search produced a step of -0.73196. Iteration 1 RMS(Cart)= 0.00012433 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05373 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 -0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 -0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60813 0.00000 -0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 0.00000 2.01342 A10 2.12051 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14922 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97308 A16 1.88153 -0.00000 -0.00000 -0.00000 -0.00000 1.88153 A17 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 -0.00000 0.00000 0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 0.00000 1.89976 A21 1.91672 0.00000 -0.00000 0.00000 0.00000 1.91673 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 -0.00000 -0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A25 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00001 -0.00001 1.91779 A29 1.87935 0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 -0.00000 0.00001 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91281 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 -0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 -0.00000 0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14718 -0.00000 0.00000 -0.00000 0.00000 2.14718 A41 2.15066 0.00000 -0.00001 0.00000 -0.00000 2.15066 A42 1.92920 0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00001 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00001 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 -0.00000 -0.00000 -0.00000 2.11615 A49 2.09154 0.00000 -0.00000 -0.00000 -0.00000 2.09154 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 2.09710 -0.00000 -0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00001 2.07756 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 -0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 -0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10080 A63 2.10764 0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 -0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 -0.00000 -0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 A69 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A70 2.08927 0.00000 -0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A80 2.08286 -0.00000 -0.00000 0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 -0.00000 0.00000 2.05660 A83 2.15132 -0.00000 -0.00000 0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13448 -0.00000 0.00001 0.00001 0.00002 3.13450 D3 0.00566 0.00000 0.00000 0.00000 0.00001 0.00566 D4 -3.11575 -0.00000 0.00001 0.00001 0.00002 -3.11573 D5 1.20423 -0.00000 0.00001 -0.00001 0.00000 1.20423 D6 -0.89363 -0.00000 0.00002 -0.00001 0.00000 -0.89363 D7 -2.97411 -0.00000 0.00002 -0.00001 0.00000 -2.97411 D8 0.00637 -0.00000 0.00000 -0.00001 -0.00000 0.00637 D9 3.07664 -0.00000 -0.00001 -0.00000 -0.00001 3.07663 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00001 -0.00000 0.00001 -3.07260 D13 0.07982 0.00000 0.00001 -0.00000 0.00001 0.07982 D14 -1.37712 0.00000 -0.00001 0.00002 0.00001 -1.37710 D15 2.76814 0.00000 -0.00000 0.00002 0.00002 2.76816 D16 0.71936 0.00000 -0.00001 0.00002 0.00002 0.71938 D17 1.67883 0.00000 -0.00001 0.00002 0.00001 1.67884 D18 -0.45910 0.00000 -0.00001 0.00002 0.00001 -0.45909 D19 -2.50788 0.00000 -0.00001 0.00003 0.00001 -2.50787 D20 -0.00252 0.00000 -0.00000 0.00001 0.00001 -0.00252 D21 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00228 -0.00000 0.00000 -0.00001 -0.00000 -0.00229 D23 -3.13554 0.00000 -0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 -0.00000 0.00000 0.00000 0.00629 D25 3.13644 0.00000 -0.00000 0.00000 0.00000 3.13645 D26 -0.00568 0.00000 -0.00000 0.00000 -0.00000 -0.00568 D27 -3.14015 -0.00000 -0.00001 -0.00001 -0.00002 -3.14017 D28 0.01029 0.00000 0.00000 0.00000 0.00001 0.01030 D29 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D30 1.23288 0.00000 0.00000 0.00001 0.00001 1.23289 D31 -2.93662 -0.00000 0.00000 0.00001 0.00001 -2.93661 D32 -0.82674 -0.00000 0.00000 0.00001 0.00001 -0.82673 D33 -2.93930 0.00000 -0.00000 0.00001 0.00001 -2.93929 D34 -0.82561 -0.00000 0.00000 0.00001 0.00001 -0.82560 D35 1.28427 -0.00000 0.00000 0.00001 0.00001 1.28428 D36 -0.85597 0.00000 0.00000 0.00001 0.00001 -0.85596 D37 1.25772 -0.00000 0.00000 0.00000 0.00001 1.25773 D38 -2.91558 -0.00000 0.00000 0.00001 0.00001 -2.91558 D39 -0.97090 0.00000 0.00001 0.00001 0.00002 -0.97088 D40 1.15429 0.00000 0.00000 0.00001 0.00002 1.15431 D41 -3.06637 0.00000 0.00000 0.00001 0.00002 -3.06636 D42 -3.07778 -0.00000 0.00001 0.00001 0.00002 -3.07776 D43 -0.95259 0.00000 0.00000 0.00001 0.00002 -0.95257 D44 1.10993 -0.00000 0.00001 0.00001 0.00002 1.10995 D45 1.08002 -0.00000 0.00001 0.00001 0.00002 1.08004 D46 -3.07797 0.00000 0.00000 0.00001 0.00002 -3.07795 D47 -1.01545 -0.00000 0.00000 0.00001 0.00002 -1.01543 D48 0.07627 -0.00000 0.00000 -0.00001 -0.00001 0.07626 D49 -3.07017 -0.00000 0.00000 -0.00001 -0.00000 -3.07017 D50 2.16686 0.00000 0.00000 -0.00001 -0.00000 2.16686 D51 -0.97957 0.00000 0.00000 -0.00000 -0.00000 -0.97957 D52 -2.01346 -0.00000 0.00000 -0.00001 -0.00000 -2.01346 D53 1.12329 -0.00000 0.00000 -0.00000 -0.00000 1.12329 D54 1.01697 -0.00000 0.00001 0.00003 0.00005 1.01702 D55 3.11249 -0.00000 0.00001 0.00003 0.00005 3.11254 D56 -1.07344 -0.00000 0.00002 0.00003 0.00005 -1.07339 D57 -1.10900 0.00000 0.00002 0.00004 0.00005 -1.10895 D58 0.98652 0.00000 0.00001 0.00004 0.00005 0.98657 D59 3.08377 0.00000 0.00002 0.00004 0.00005 3.08383 D60 3.09249 -0.00000 0.00002 0.00003 0.00005 3.09254 D61 -1.09517 0.00000 0.00001 0.00004 0.00005 -1.09512 D62 1.00208 0.00000 0.00002 0.00003 0.00005 1.00213 D63 2.29712 0.00000 -0.00003 -0.00003 -0.00007 2.29705 D64 -0.85225 0.00000 -0.00003 -0.00002 -0.00004 -0.85230 D65 -1.84670 0.00000 -0.00004 -0.00003 -0.00007 -1.84677 D66 1.28712 0.00000 -0.00003 -0.00002 -0.00005 1.28707 D67 0.24510 0.00000 -0.00004 -0.00003 -0.00007 0.24503 D68 -2.90427 0.00000 -0.00003 -0.00002 -0.00004 -2.90432 D69 -0.01010 -0.00000 -0.00000 -0.00000 -0.00001 -0.01011 D70 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D71 3.10927 -0.00000 -0.00001 -0.00001 -0.00002 3.10925 D72 -0.02201 0.00000 -0.00000 -0.00001 -0.00001 -0.02203 D73 2.91907 -0.00000 -0.00004 -0.00012 -0.00016 2.91891 D74 -0.22235 -0.00000 -0.00004 -0.00012 -0.00016 -0.22251 D75 -0.23334 -0.00000 -0.00005 -0.00012 -0.00017 -0.23351 D76 2.90843 -0.00000 -0.00005 -0.00012 -0.00017 2.90826 D77 3.13392 0.00000 -0.00000 -0.00001 -0.00001 3.13392 D78 -0.02430 -0.00000 -0.00001 -0.00001 -0.00002 -0.02432 D79 -0.00784 0.00000 -0.00000 -0.00001 -0.00001 -0.00785 D80 3.11712 -0.00000 -0.00001 -0.00001 -0.00002 3.11710 D81 -3.13692 -0.00000 0.00000 0.00000 0.00001 -3.13692 D82 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D83 0.00484 0.00000 0.00000 0.00000 0.00001 0.00485 D84 3.13924 -0.00000 0.00000 0.00000 0.00001 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11980 D88 0.01344 0.00000 0.00000 0.00001 0.00001 0.01345 D89 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00001 -3.13305 D93 3.14075 0.00000 -0.00000 -0.00000 -0.00000 3.14074 D94 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 -0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 -0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 0.00000 -0.00000 3.13293 D105 0.03032 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 -0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 -0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000778 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-1.414313D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900650 8.092433 6.695133 2 9 0 -1.721995 11.017643 3.033521 3 9 0 2.311757 9.208340 -0.085546 4 8 0 1.182273 8.320793 4.471628 5 7 0 1.081288 11.279601 4.988741 6 7 0 2.355695 11.068526 5.375040 7 7 0 2.181561 13.006315 4.224079 8 7 0 -0.474748 7.323511 6.509793 9 7 0 3.564983 4.010331 12.040627 10 6 0 2.971396 12.130766 4.894128 11 6 0 0.999462 12.431948 4.301537 12 6 0 0.044906 10.310251 5.235647 13 6 0 0.064283 9.133297 4.230948 14 6 0 -1.252541 8.310107 4.388819 15 6 0 -1.246954 7.079893 3.480843 16 6 0 -1.420899 7.886519 5.817133 17 6 0 -2.169372 7.370103 8.065378 18 6 0 -0.874200 7.027301 7.792972 19 6 0 2.814006 4.523411 11.322326 20 6 0 0.071321 6.388385 8.713533 21 6 0 -0.192410 6.308836 10.084422 22 6 0 0.700614 5.696884 10.942130 23 6 0 1.887050 5.154538 10.438742 24 6 0 2.164221 5.234027 9.071760 25 6 0 1.261740 5.845653 8.221700 26 6 0 0.183843 9.635128 2.804465 27 6 0 1.217062 9.191751 1.985657 28 6 0 1.306657 9.651842 0.684965 29 6 0 0.400654 10.547842 0.149003 30 6 0 -0.631550 11.001359 0.958216 31 6 0 -0.717806 10.539197 2.255833 32 1 0 4.028005 12.282352 5.038668 33 1 0 0.071067 12.800411 3.897812 34 1 0 1.026378 7.880795 5.322907 35 1 0 -2.084098 8.960667 4.117873 36 1 0 -2.727344 7.222650 8.973584 37 1 0 -1.096132 6.741898 10.489534 38 1 0 0.491658 5.641512 12.000514 39 1 0 3.081622 4.815117 8.684540 40 1 0 1.469168 5.902516 7.163578 41 1 0 1.944257 8.496104 2.372419 42 1 0 0.507768 10.882980 -0.871675 43 1 0 -1.364421 11.708230 0.598477 44 1 0 -0.909960 10.827890 5.198343 45 1 0 0.190759 9.913877 6.237837 46 1 0 -0.389337 6.452537 3.715312 47 1 0 -2.156541 6.498551 3.621104 48 1 0 -1.183856 7.378396 2.435959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832543 0.000000 3 F 8.625082 5.410482 0.000000 4 O 4.654715 4.216150 4.778212 0.000000 5 N 5.378256 3.427812 5.617167 3.005353 0.000000 6 N 6.182955 4.702431 5.768901 3.121396 1.348293 7 N 7.488739 4.539823 5.745819 4.797288 2.185601 8 N 2.551585 5.223667 7.403761 2.809698 4.515030 9 N 9.329645 12.577063 13.252695 9.030345 10.427853 10 C 7.350692 5.169992 5.811441 4.230291 2.075077 11 C 6.306470 3.318803 5.600023 4.118732 1.344191 12 C 3.965490 2.910619 5.887947 2.415631 1.440377 13 C 3.993298 2.859262 4.867123 1.402851 2.493024 14 C 2.843014 3.063979 5.790595 2.436245 3.824206 15 C 3.753879 3.991445 5.469355 2.902177 5.033091 16 C 1.732901 4.200368 7.107851 2.962343 4.296531 17 C 1.712921 6.230912 9.481413 5.005234 5.942781 18 C 2.538948 6.268489 8.773728 4.115037 5.456161 19 C 8.173501 11.465367 12.342623 8.000920 9.421396 20 C 3.976220 7.543775 9.507654 4.791886 6.230417 21 C 4.690742 8.615549 10.867668 6.118919 7.231651 22 C 6.061744 9.834918 11.684851 6.998878 8.170342 23 C 6.750401 10.111306 11.286023 6.791784 8.238214 24 C 6.282656 9.220261 9.983646 5.626150 7.375145 25 C 4.970303 7.910079 9.023332 4.493959 6.325533 26 C 5.199163 2.365593 3.614185 2.346012 2.877630 27 C 6.351630 3.615239 2.342758 2.634356 3.660063 28 C 7.500353 4.068644 1.341867 4.015717 4.606830 29 C 7.731717 3.612035 2.345548 4.925014 4.941841 30 C 6.820768 2.344403 3.601030 4.776971 4.388207 31 C 5.518953 1.357241 4.053578 3.666247 3.354656 32 H 8.264718 6.219534 6.217124 4.910568 3.113061 33 H 6.230663 2.672140 5.812986 4.650916 2.126860 34 H 4.165254 4.757589 5.715412 0.970864 3.415635 35 H 2.839517 2.353314 6.087168 3.347202 4.019395 36 H 2.444974 7.120185 10.554778 6.062889 6.844231 37 H 4.413357 8.617763 11.381097 6.625650 7.455913 38 H 6.757354 10.686908 12.732158 8.021198 9.016688 39 H 7.105359 9.668510 9.839080 5.800510 7.710371 40 H 4.910243 7.307901 8.011755 3.630009 5.813210 41 H 6.505531 4.498513 2.585329 2.240097 3.916339 42 H 8.755629 4.498948 2.583950 5.964113 5.901755 43 H 7.252806 2.556210 4.497958 5.741226 5.043771 44 H 3.699452 2.319883 6.397022 3.345309 2.052570 45 H 3.617124 3.891602 6.706831 2.576918 2.053895 46 H 4.227917 4.804270 5.416353 2.555846 5.204316 47 H 3.541724 4.577803 6.406864 3.897645 5.934004 48 H 4.647342 3.727035 4.682521 3.260464 5.183336 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829515 6.676431 0.000000 9 N 9.783177 11.997500 7.608332 0.000000 10 C 1.318604 1.356241 6.131557 10.833571 0.000000 11 C 2.202430 1.316531 5.757241 11.721734 2.080961 12 C 2.436012 3.585711 3.288481 9.919057 3.463416 13 C 3.210082 4.413976 2.959563 9.974505 4.227994 14 C 4.647675 5.820186 2.465129 10.012332 5.717903 15 C 5.698795 6.886915 3.135313 10.288190 6.730763 16 C 4.958153 6.459710 1.300752 8.866551 6.177202 17 C 6.433699 8.090307 2.300818 7.744256 7.690789 18 C 5.710527 7.604162 1.376173 6.844781 7.016927 19 C 8.855438 11.079023 6.466602 1.158954 9.960841 20 C 6.186083 8.270750 2.455427 5.378696 7.481526 21 C 7.164200 9.210623 3.726561 4.819530 8.416869 22 C 7.911152 10.037589 4.865492 3.500824 9.117545 23 C 7.799741 10.017943 5.071408 2.586639 8.976988 24 C 6.909688 9.160173 4.230104 3.503389 8.103651 25 C 6.048026 8.252401 2.851330 4.822608 7.314254 26 C 3.657790 4.167863 4.416646 11.330363 4.285481 27 C 4.038154 4.526775 5.178836 11.552587 4.491625 28 C 5.010418 4.954118 6.520977 12.879353 5.160763 29 C 5.603995 5.081532 7.184865 13.934229 5.624106 30 C 5.332587 4.753873 6.661168 13.758822 5.454189 31 C 4.410901 4.285673 5.338154 12.518409 4.806652 32 H 2.093595 2.144069 6.857777 10.847495 1.077169 33 H 3.225082 2.145468 6.092355 12.481121 3.138945 34 H 3.454191 5.367758 1.993149 8.157988 4.693528 35 H 5.072998 5.880000 3.315353 10.917325 6.017485 36 H 7.319670 8.950191 3.339854 7.701891 8.556121 37 H 7.536105 9.446805 4.069734 5.620795 8.768880 38 H 8.764931 10.842925 5.823322 3.479610 9.937819 39 H 7.112306 9.370248 4.865115 3.484916 8.240031 40 H 5.538272 7.720888 2.495090 5.635460 6.796925 41 H 3.975220 4.881287 4.934007 10.780685 4.541453 42 H 6.516956 5.768609 8.253558 14.943474 6.393036 43 H 6.088024 5.234883 7.413564 14.645117 6.118043 44 H 3.279273 3.905410 3.766959 10.645238 4.105479 45 H 2.600881 4.193052 2.688281 8.939217 3.801591 46 H 5.621144 7.058354 2.928312 9.534772 6.702717 47 H 6.657420 7.844342 3.442892 10.479286 7.722576 48 H 5.897769 6.796829 4.135452 11.231428 6.774492 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429380 1.547585 0.000000 14 C 4.697735 2.530033 1.560959 0.000000 15 C 5.862117 3.896596 2.549209 1.529012 0.000000 16 C 5.368064 2.891572 2.505235 1.499284 2.477731 17 C 7.059057 4.642723 4.775031 3.904007 4.685407 18 C 6.701563 4.261740 4.243110 3.657457 4.328530 19 C 10.729819 8.843251 8.893799 8.885347 9.193250 20 C 7.540014 5.241891 5.256249 4.914140 5.440319 21 C 8.506164 6.291125 6.504354 6.129344 6.731556 22 C 9.462975 7.367297 7.566625 7.320495 7.834319 23 C 9.561057 7.552951 7.595374 7.511073 7.870282 24 C 8.713310 6.706364 6.561060 6.562505 6.804535 25 C 7.669143 5.507252 5.307410 5.204433 5.503873 26 C 3.275464 2.527003 1.516899 2.515762 3.005643 27 C 3.988675 3.631450 2.524608 3.556884 3.573080 28 C 4.571975 4.768043 3.792938 4.697689 4.577421 29 C 4.599126 5.104602 4.333170 5.071149 5.083546 30 C 3.985546 4.385390 3.832051 4.404260 4.703218 31 C 3.273594 3.084386 2.547410 3.131200 3.707753 32 H 3.120547 4.448939 5.126407 6.639669 7.570839 33 H 1.077347 2.826903 3.682221 4.707000 5.885182 34 H 4.664431 2.621671 1.920094 2.500061 3.033592 35 H 4.646706 2.757437 2.158270 1.090012 2.154977 36 H 7.928045 5.584874 5.825491 4.937375 5.690531 37 H 8.663689 6.452786 6.799651 6.300990 7.018458 38 H 10.278236 8.231654 8.528855 8.252365 8.813428 39 H 9.031181 7.163310 6.898224 7.032294 7.137524 40 H 7.144606 5.017327 4.583881 4.572033 4.725048 41 H 4.483860 3.885453 2.719273 3.784176 3.663071 42 H 5.422470 6.151557 5.412470 6.114831 6.040441 43 H 4.452455 5.044194 4.676144 5.091802 5.453745 44 H 2.650124 1.086790 2.180975 2.666819 4.136527 45 H 3.277796 1.087552 2.157059 2.841490 4.207078 46 H 6.166505 4.169166 2.767332 2.156224 1.088145 47 H 6.754891 4.688516 3.499408 2.165257 1.088568 48 H 5.812543 4.236023 2.803483 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222853 1.367182 0.000000 19 C 7.716998 6.598896 5.685830 0.000000 20 C 3.586120 2.530727 1.466170 4.219746 0.000000 21 C 4.712539 3.018477 2.496352 3.709271 1.398292 22 C 5.963297 4.394563 3.763940 2.447042 2.416781 23 C 6.305991 5.195782 4.258150 1.427686 2.792060 24 C 5.520996 4.935145 3.752751 2.447905 2.416837 25 C 4.140486 3.757780 2.478374 3.711029 1.397696 26 C 3.835231 6.192347 5.727601 10.276252 6.743225 27 C 4.831426 7.193701 6.540882 10.560162 7.378069 28 C 6.074132 8.471104 7.884676 11.904888 8.754091 29 C 6.521380 8.909099 8.511741 12.921346 9.526842 30 C 5.825322 8.127894 7.909861 12.698442 9.050884 31 C 4.495987 6.775028 6.558794 11.439610 7.717114 32 H 7.044141 8.467505 7.696322 10.057799 7.993674 33 H 5.482344 7.202528 7.028129 11.452329 8.019055 34 H 2.496689 4.242024 3.231389 7.103567 3.825672 35 H 2.116864 4.256755 4.325288 9.776748 5.690567 36 H 3.480044 1.076064 2.205935 6.596139 2.931919 37 H 4.821511 2.724523 2.720690 4.572133 2.154553 38 H 6.850703 5.055137 4.635665 2.665218 3.396873 39 H 6.158590 5.872330 4.619219 2.667325 3.396753 40 H 3.755219 4.025671 2.674445 4.583198 2.142990 41 H 4.854063 7.113340 6.283589 9.830544 6.939748 42 H 7.578832 9.968866 9.583956 13.944766 10.595663 43 H 6.468619 8.673056 8.597219 13.567675 9.808987 44 H 3.048873 4.665008 4.601941 9.545551 5.747058 45 H 2.623855 3.921850 3.447449 7.860698 4.309574 46 H 2.745555 4.788896 4.146415 8.476413 5.019814 47 H 2.700031 4.528944 4.396414 9.376371 5.559526 48 H 3.427348 5.715038 5.377429 10.153883 6.477925 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781081 2.419642 1.397062 0.000000 25 C 2.408075 2.781679 2.404980 1.382448 0.000000 26 C 8.012712 9.055298 9.014366 7.910157 6.698389 27 C 8.711361 9.628044 9.391625 8.171509 7.077188 28 C 10.088245 11.009924 10.756336 9.517922 8.443427 29 C 10.818200 11.836949 11.712209 10.533869 9.381923 30 C 10.271331 11.383790 11.419678 10.339635 9.106264 31 C 8.913966 10.045480 10.136066 9.105371 7.844713 32 H 8.885630 9.449381 9.195120 8.331771 7.695129 33 H 8.971293 10.023914 10.224526 9.402191 8.275407 34 H 5.160283 6.037488 5.860461 4.727998 3.549675 35 H 6.797823 8.060856 8.379142 7.515122 6.143235 36 H 2.914603 4.237220 5.264638 5.281257 4.286518 37 H 1.080912 2.127250 3.379596 3.861821 3.392033 38 H 2.141186 1.080233 2.150208 3.397221 3.861882 39 H 3.861367 3.397562 2.149287 1.080301 2.142008 40 H 3.384859 3.861401 3.385380 2.138021 1.079760 41 H 8.296052 9.100673 8.731261 7.454577 6.457926 42 H 11.893238 12.903441 12.753157 11.555363 10.422696 43 H 10.977714 12.140503 12.261882 11.232237 9.968954 44 H 6.694064 7.868435 8.214133 7.466275 6.219297 45 H 5.285769 6.338246 6.570869 5.816070 4.651145 46 H 6.373774 7.347510 7.216041 6.057802 4.837550 47 H 6.757831 7.899584 8.039725 7.069488 5.768570 48 H 7.786264 8.873199 8.855537 7.735748 6.465681 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377501 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174654 5.174369 5.768887 6.330484 6.324752 33 H 3.350692 4.241705 4.665035 4.385916 3.517311 34 H 3.182782 3.590571 4.972491 5.854396 5.615797 35 H 2.706195 3.936674 4.874402 4.944193 4.032090 36 H 7.235543 8.262374 9.532856 9.935517 9.105883 37 H 8.310801 9.147053 10.505749 11.119900 10.450114 38 H 10.030505 10.650247 12.032814 12.827262 12.325660 39 H 8.136640 8.216237 9.515126 10.625776 10.571344 40 H 5.881013 6.139503 7.487075 8.480863 8.301671 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400185 3.862769 3.372072 2.159633 1.079897 44 H 2.889591 4.185991 5.164016 5.224172 4.252797 45 H 3.444676 4.433486 5.669945 6.125346 5.452817 46 H 3.359622 3.616009 4.721753 5.487638 5.324662 47 H 3.997801 4.616191 5.527920 5.915361 5.449023 48 H 2.664440 3.042275 3.799631 4.217373 3.951535 31 32 33 34 35 31 C 0.000000 32 H 5.771091 0.000000 33 H 2.903704 4.150578 0.000000 34 H 4.417717 5.335191 5.210195 0.000000 35 H 2.797446 7.017070 4.408719 3.506179 0.000000 36 H 7.756668 9.312298 8.044003 5.277407 5.197345 37 H 9.075045 9.309423 9.028773 5.700542 6.818877 38 H 10.973100 10.250551 10.820375 7.063338 8.932376 39 H 9.408986 8.363470 9.784740 4.992293 8.045166 40 H 7.097016 7.194804 7.758922 2.738197 5.590555 41 H 3.357738 5.078047 4.935860 3.150633 4.414756 42 H 3.376615 7.020147 5.158997 6.903254 5.942108 43 H 2.128750 7.008792 3.760198 6.533408 4.522520 44 H 2.962875 5.150191 2.558248 3.528497 2.456123 45 H 4.131933 4.666062 3.717812 2.380920 3.252359 46 H 4.351869 7.433097 6.367164 2.574593 3.053684 47 H 4.501194 8.585480 6.689712 3.864933 2.512776 48 H 3.200049 7.614879 5.754137 3.670423 2.478477 36 37 38 39 40 36 H 0.000000 37 H 2.278175 0.000000 38 H 4.693003 2.452546 0.000000 39 H 6.294748 4.942076 4.287951 0.000000 40 H 4.757057 4.283376 4.941619 2.468961 0.000000 41 H 8.186631 8.843573 10.146869 7.395008 5.468786 42 H 10.990591 12.198284 13.898435 11.608830 9.502347 43 H 9.597937 11.071109 13.048239 11.518104 9.210651 44 H 5.527484 6.687803 8.667905 8.014970 5.812204 45 H 4.821031 5.458431 7.179978 6.351441 4.310724 46 H 5.805926 6.817139 8.371289 6.278688 3.955642 47 H 5.431314 6.954065 8.829608 7.477345 5.103935 48 H 6.719162 8.079164 9.864320 7.988083 5.618464 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644312 6.233627 4.705348 0.000000 45 H 4.475075 7.182257 6.118878 1.768489 0.000000 46 H 3.380117 6.440037 6.187710 4.649101 4.322096 47 H 4.729269 6.819592 6.074907 4.773345 4.901180 48 H 3.322409 5.107265 4.707060 4.427730 4.772055 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767829 1.767714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392658 0.0703508 0.0656632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676552544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278266087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000080 0.000014 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= -0.00 deg. B after Tr= 0.000088 0.000038 -0.000054 Rot= 1.000000 -0.000002 0.000002 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1102 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000420 0.000001173 -0.000000231 2 9 0.000001346 0.000001694 0.000000628 3 9 0.000000538 0.000000300 0.000000061 4 8 -0.000000113 -0.000000529 -0.000000282 5 7 0.000001466 -0.000000361 0.000000375 6 7 0.000001120 -0.000000869 0.000000390 7 7 0.000002620 -0.000000624 0.000001121 8 7 -0.000000905 0.000000350 -0.000000313 9 7 -0.000002469 -0.000003291 -0.000001131 10 6 0.000002162 -0.000001256 0.000000997 11 6 0.000002011 -0.000000050 0.000001405 12 6 0.000000752 -0.000000013 0.000000546 13 6 0.000000369 0.000000450 0.000000009 14 6 -0.000000264 0.000000992 -0.000000147 15 6 -0.000000820 0.000001322 -0.000000296 16 6 0.000000070 0.000000656 -0.000000157 17 6 -0.000000555 0.000000744 -0.000000303 18 6 -0.000000719 0.000000026 -0.000000283 19 6 -0.000002030 -0.000002838 -0.000000996 20 6 -0.000001025 -0.000000683 -0.000000616 21 6 -0.000001239 -0.000001065 -0.000000715 22 6 -0.000001325 -0.000001638 -0.000000789 23 6 -0.000001911 -0.000001990 -0.000000956 24 6 -0.000001723 -0.000001928 -0.000000543 25 6 -0.000001577 -0.000000840 -0.000000514 26 6 0.000000542 0.000000827 0.000000417 27 6 0.000000442 0.000000453 0.000000140 28 6 0.000000395 0.000000693 0.000000701 29 6 0.000001112 0.000001294 0.000000370 30 6 0.000001390 0.000001610 0.000000533 31 6 0.000001043 0.000001254 0.000000658 32 1 0.000001984 -0.000001755 0.000000898 33 1 0.000002269 0.000000504 0.000001052 34 1 -0.000000137 -0.000000239 0.000000055 35 1 0.000000373 0.000001887 0.000000182 36 1 -0.000000689 0.000000846 -0.000000313 37 1 -0.000001009 -0.000000550 -0.000000448 38 1 -0.000001527 -0.000001718 -0.000000747 39 1 -0.000002023 -0.000002234 -0.000000913 40 1 -0.000001373 -0.000001023 -0.000000709 41 1 0.000000012 -0.000000126 -0.000000054 42 1 0.000001231 0.000001494 0.000000619 43 1 0.000001686 0.000002122 0.000000798 44 1 0.000001152 0.000000814 0.000000430 45 1 0.000000684 -0.000000049 0.000000412 46 1 -0.000001082 0.000000892 -0.000000647 47 1 -0.000001071 0.000001677 -0.000000421 48 1 -0.000000763 0.000001594 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000103 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= 1.71D-10 DEPred=-1.41D-10 R=-1.21D+00 Trust test=-1.21D+00 RLast= 3.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00173 0.00221 0.00347 0.00504 0.00742 Eigenvalues --- 0.00956 0.01124 0.01339 0.01691 0.01719 Eigenvalues --- 0.01843 0.01879 0.01942 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02229 Eigenvalues --- 0.02250 0.02256 0.02260 0.02266 0.02282 Eigenvalues --- 0.02300 0.02308 0.02314 0.02327 0.02382 Eigenvalues --- 0.02394 0.02546 0.02604 0.03733 0.04571 Eigenvalues --- 0.04809 0.05001 0.05352 0.05510 0.05588 Eigenvalues --- 0.05707 0.05953 0.06438 0.06723 0.06954 Eigenvalues --- 0.07508 0.08173 0.08247 0.09546 0.12778 Eigenvalues --- 0.15283 0.15705 0.15734 0.15926 0.15994 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16021 0.16050 0.16199 0.16548 0.17112 Eigenvalues --- 0.19038 0.19756 0.20887 0.22037 0.22334 Eigenvalues --- 0.22674 0.22944 0.23286 0.23641 0.24189 Eigenvalues --- 0.24368 0.24603 0.24797 0.24994 0.25004 Eigenvalues --- 0.25179 0.25654 0.25821 0.25963 0.26648 Eigenvalues --- 0.29451 0.29769 0.30743 0.31031 0.31861 Eigenvalues --- 0.33480 0.34577 0.34655 0.34998 0.35028 Eigenvalues --- 0.35095 0.35203 0.35384 0.35841 0.35951 Eigenvalues --- 0.35978 0.35996 0.36012 0.36053 0.36175 Eigenvalues --- 0.36421 0.36468 0.36538 0.37008 0.38393 Eigenvalues --- 0.39531 0.40348 0.41690 0.42235 0.42900 Eigenvalues --- 0.43552 0.44049 0.46112 0.46226 0.46978 Eigenvalues --- 0.47236 0.47553 0.47894 0.48050 0.48295 Eigenvalues --- 0.48862 0.50168 0.51122 0.52063 0.52765 Eigenvalues --- 0.53111 0.53753 0.54588 0.56340 0.60525 Eigenvalues --- 0.64619 0.69015 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.64262097D-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: 0.07792 0.92208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 -0.00000 2.05373 R20 2.05518 0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60813 0.00000 -0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 -0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 0.00000 -0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 -0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97308 0.00000 -0.00000 0.00000 -0.00000 1.97307 A16 1.88153 -0.00000 0.00000 -0.00000 0.00000 1.88153 A17 1.88257 -0.00000 -0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.89588 -0.00000 -0.00000 0.00000 -0.00000 1.89588 A20 1.89976 0.00000 -0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 0.00000 -0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86516 -0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 -0.00000 0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91779 -0.00000 0.00001 0.00000 0.00001 1.91780 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 0.00000 -0.00000 1.91645 A31 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 -0.00000 0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 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0.00000 2.09082 A55 2.10143 -0.00000 -0.00000 0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A59 2.09269 -0.00000 -0.00000 0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10080 -0.00000 -0.00000 0.00000 -0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 0.00000 2.08060 A65 2.09493 -0.00000 -0.00000 0.00000 -0.00000 2.09493 A66 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 0.00000 -0.00000 0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 0.00000 2.07003 A73 2.07432 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0.00000 0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000776 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.029382D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900700 8.092351 6.695115 2 9 0 -1.721967 11.017687 3.033542 3 9 0 2.311704 9.208277 -0.085568 4 8 0 1.182242 8.320753 4.471611 5 7 0 1.081349 11.279557 4.988738 6 7 0 2.355750 11.068443 5.375033 7 7 0 2.181671 13.006245 4.224086 8 7 0 -0.474762 7.323542 6.509802 9 7 0 3.565046 4.010470 12.040647 10 6 0 2.971482 12.130668 4.894127 11 6 0 0.999556 12.431913 4.301544 12 6 0 0.044937 10.310241 5.235649 13 6 0 0.064271 9.133287 4.230947 14 6 0 -1.252575 8.310135 4.388829 15 6 0 -1.247046 7.079937 3.480829 16 6 0 -1.420924 7.886524 5.817138 17 6 0 -2.169415 7.370025 8.065357 18 6 0 -0.874223 7.027284 7.792969 19 6 0 2.814054 4.523520 11.322341 20 6 0 0.071312 6.388394 8.713533 21 6 0 -0.192510 6.308666 10.084395 22 6 0 0.700532 5.696747 10.942107 23 6 0 1.887079 5.154611 10.438752 24 6 0 2.164339 5.234275 9.071799 25 6 0 1.261839 5.845869 8.221734 26 6 0 0.183829 9.635119 2.804464 27 6 0 1.217028 9.191715 1.985645 28 6 0 1.306623 9.651804 0.684952 29 6 0 0.400639 10.547831 0.149001 30 6 0 -0.631544 11.001375 0.958225 31 6 0 -0.717800 10.539214 2.255843 32 1 0 4.028096 12.282221 5.038666 33 1 0 0.071169 12.800405 3.897826 34 1 0 1.026353 7.880773 5.322900 35 1 0 -2.084116 8.960726 4.117911 36 1 0 -2.727397 7.222543 8.973552 37 1 0 -1.096324 6.741554 10.489487 38 1 0 0.491504 5.641237 12.000469 39 1 0 3.081824 4.815527 8.684603 40 1 0 1.469341 5.902864 7.163635 41 1 0 1.944207 8.496046 2.372397 42 1 0 0.507753 10.882968 -0.871677 43 1 0 -1.364398 11.708267 0.598494 44 1 0 -0.909913 10.827911 5.198351 45 1 0 0.190783 9.913861 6.237837 46 1 0 -0.389414 6.452577 3.715233 47 1 0 -2.156625 6.498592 3.621138 48 1 0 -1.184016 7.378460 2.435948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832610 0.000000 3 F 8.625086 5.410482 0.000000 4 O 4.654735 4.216151 4.778207 0.000000 5 N 5.378356 3.427820 5.617166 3.005348 0.000000 6 N 6.183042 4.702440 5.768910 3.121393 1.348292 7 N 7.488847 4.539841 5.745833 4.797287 2.185602 8 N 2.551585 5.223659 7.403751 2.809683 4.514994 9 N 9.329649 12.577025 13.252666 9.030316 10.427742 10 C 7.350788 5.170006 5.811458 4.230290 2.075077 11 C 6.306582 3.318818 5.600029 4.118730 1.344192 12 C 3.965584 2.910620 5.887946 2.415632 1.440377 13 C 3.993336 2.859264 4.867122 1.402850 2.493024 14 C 2.843009 3.063980 5.790594 2.436246 3.824206 15 C 3.753823 3.991427 5.469344 2.902191 5.033092 16 C 1.732901 4.200383 7.107847 2.962342 4.296544 17 C 1.712921 6.230956 9.481413 5.005247 5.942852 18 C 2.538948 6.268503 8.773722 4.115037 5.456170 19 C 8.173506 11.465334 12.342597 8.000893 9.421296 20 C 3.976222 7.543772 9.507643 4.791876 6.230389 21 C 4.690741 8.615605 10.867704 6.118969 7.231749 22 C 6.061744 9.834954 11.684877 6.998912 8.170397 23 C 6.750405 10.111282 11.286001 6.791761 8.238132 24 C 6.282663 9.220183 9.983575 5.626063 7.374936 25 C 4.970310 7.910003 9.023263 4.493864 6.325330 26 C 5.199194 2.365593 3.614185 2.346010 2.877633 27 C 6.351645 3.615239 2.342758 2.634353 3.660063 28 C 7.500368 4.068644 1.341867 4.015713 4.606832 29 C 7.731742 3.612035 2.345549 4.925011 4.941846 30 C 6.820806 2.344404 3.601030 4.776969 4.388214 31 C 5.518997 1.357241 4.053578 3.666246 3.354663 32 H 8.264808 6.219550 6.217146 4.910567 3.113061 33 H 6.230779 2.672154 5.812986 4.650913 2.126860 34 H 4.165272 4.757589 5.715411 0.970864 3.415614 35 H 2.839519 2.353316 6.087179 3.347202 4.019388 36 H 2.444970 7.120234 10.554778 6.062905 6.844315 37 H 4.413353 8.617880 11.381176 6.625750 7.456136 38 H 6.757351 10.686976 12.732211 8.021261 9.016814 39 H 7.105367 9.668386 9.838965 5.800372 7.710058 40 H 4.910257 7.307772 8.011633 3.629821 5.812876 41 H 6.505535 4.498513 2.585328 2.240093 3.916337 42 H 8.755652 4.498948 2.583950 5.964110 5.901759 43 H 7.252852 2.556211 4.497958 5.741225 5.043779 44 H 3.699571 2.319880 6.397017 3.345310 2.052570 45 H 3.617218 3.891600 6.706833 2.576924 2.053895 46 H 4.227898 4.804230 5.416272 2.555835 5.204295 47 H 3.541618 4.577817 6.406873 3.897641 5.934006 48 H 4.647274 3.726993 4.682556 3.260524 5.183355 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829471 6.676395 0.000000 9 N 9.783036 11.997347 7.608334 0.000000 10 C 1.318605 1.356241 6.131514 10.833406 0.000000 11 C 2.202429 1.316531 5.757211 11.721612 2.080960 12 C 2.436012 3.585712 3.288454 9.918987 3.463416 13 C 3.210084 4.413982 2.959547 9.974472 4.227999 14 C 4.647673 5.820192 2.465134 10.012338 5.717906 15 C 5.698801 6.886919 3.135354 10.288263 6.730770 16 C 4.958158 6.459725 1.300752 8.866553 6.177211 17 C 6.433759 8.090382 2.300817 7.744262 7.690854 18 C 5.710526 7.604169 1.376173 6.844783 7.016926 19 C 8.855311 11.078887 6.466604 1.158954 9.960694 20 C 6.186040 8.270713 2.455428 5.378698 7.481481 21 C 7.164300 9.210728 3.726574 4.819529 8.416973 22 C 7.911206 10.037646 4.865501 3.500823 9.117599 23 C 7.799635 10.017835 5.071410 2.586639 8.976868 24 C 6.909430 9.159920 4.230097 3.503390 8.103373 25 C 6.047779 8.252167 2.851318 4.822608 7.313997 26 C 3.657798 4.167876 4.416635 11.330330 4.285494 27 C 4.038162 4.526787 5.178825 11.552557 4.491639 28 C 5.010428 4.954135 6.520968 12.879322 5.160782 29 C 5.604008 5.081554 7.184856 13.934196 5.624129 30 C 5.332600 4.753897 6.661160 13.758787 5.454211 31 C 4.410912 4.285693 5.338145 12.518373 4.806669 32 H 2.093595 2.144069 6.857731 10.847305 1.077169 33 H 3.225081 2.145469 6.092331 12.481013 3.138945 34 H 3.454165 5.367739 1.993136 8.157962 4.693504 35 H 5.072991 5.880003 3.315349 10.917318 6.017483 36 H 7.319745 8.950284 3.339855 7.701905 8.556203 37 H 7.536340 9.447055 4.069759 5.620791 8.769130 38 H 8.765066 10.843069 5.823336 3.479609 9.937963 39 H 7.111919 9.369863 4.865100 3.484918 8.239610 40 H 5.537871 7.720516 2.495067 5.635458 6.796516 41 H 3.975226 4.881295 4.933994 10.780657 4.541464 42 H 6.516969 5.768632 8.253550 14.943440 6.393060 43 H 6.088038 5.234909 7.413557 14.645080 6.118066 44 H 3.279273 3.905410 3.766944 10.645177 4.105478 45 H 2.600880 4.193050 2.688246 8.939144 3.801589 46 H 5.621128 7.058327 2.928393 9.534892 6.702695 47 H 6.657418 7.844355 3.442904 10.479333 7.722580 48 H 5.897808 6.796856 4.135499 11.231528 6.774532 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429384 1.547585 0.000000 14 C 4.697740 2.530032 1.560958 0.000000 15 C 5.862119 3.896598 2.549211 1.529013 0.000000 16 C 5.368083 2.891589 2.505240 1.499284 2.477732 17 C 7.059134 4.642788 4.775055 3.904006 4.685383 18 C 6.701575 4.261754 4.243114 3.657461 4.328547 19 C 10.729710 8.843188 8.893769 8.885353 9.193319 20 C 7.539987 5.241875 5.256240 4.914145 5.440358 21 C 8.506265 6.291210 6.504404 6.129362 6.731567 22 C 9.463031 7.367347 7.566658 7.320511 7.834344 23 C 9.560970 7.552900 7.595350 7.511080 7.870344 24 C 8.713096 6.706217 6.560978 6.562501 6.804628 25 C 7.668942 5.507102 5.307322 5.204426 5.503964 26 C 3.275472 2.527002 1.516899 2.515760 3.005632 27 C 3.988681 3.631449 2.524608 3.556883 3.573071 28 C 4.571983 4.768043 3.792938 4.697688 4.577407 29 C 4.599139 5.104601 4.333170 5.071148 5.083525 30 C 3.985562 4.385390 3.832052 4.404259 4.703196 31 C 3.273609 3.084387 2.547411 3.131199 3.707733 32 H 3.120547 4.448939 5.126412 6.639671 7.570848 33 H 1.077347 2.826902 3.682224 4.707006 5.885178 34 H 4.664415 2.621661 1.920092 2.500070 3.033629 35 H 4.646708 2.757426 2.158268 1.090012 2.154976 36 H 7.928138 5.584948 5.825518 4.937372 5.690500 37 H 8.663921 6.452970 6.799756 6.301022 7.018441 38 H 10.278368 8.231756 8.528916 8.252386 8.813437 39 H 9.030857 7.163089 6.898096 7.032280 7.137642 40 H 7.144280 5.017073 4.583722 4.572015 4.725179 41 H 4.483863 3.885452 2.719272 3.784174 3.663069 42 H 5.422483 6.151556 5.412470 6.114830 6.040420 43 H 4.452473 5.044195 4.676145 5.091802 5.453720 44 H 2.650124 1.086790 2.180976 2.666821 4.136525 45 H 3.277794 1.087552 2.157060 2.841486 4.207085 46 H 6.166479 4.169160 2.767308 2.156224 1.088145 47 H 6.754904 4.688517 3.499409 2.165259 1.088568 48 H 5.812557 4.236035 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425180 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717000 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018468 2.496353 3.709270 1.398292 22 C 5.963305 4.394559 3.763942 2.447042 2.416782 23 C 6.305993 5.195788 4.258153 1.427686 2.792063 24 C 5.520992 4.935158 3.752753 2.447905 2.416839 25 C 4.140480 3.757794 2.478376 3.711029 1.397696 26 C 3.835234 6.192367 5.727604 10.276222 6.743217 27 C 4.831424 7.193709 6.540879 10.560134 7.378059 28 C 6.074130 8.471112 7.884675 11.904860 8.754082 29 C 6.521382 8.909114 8.511742 12.921316 9.526834 30 C 5.825329 8.127920 7.909868 12.698411 9.050878 31 C 4.495995 6.775057 6.558802 11.439578 7.717108 32 H 7.044146 8.467566 7.696316 10.057630 7.993621 33 H 5.482365 7.202608 7.028145 11.452234 8.019034 34 H 2.496692 4.242036 3.231388 7.103542 3.825662 35 H 2.116863 4.256752 4.325285 9.776742 5.690563 36 H 3.480042 1.076064 2.205937 6.596152 2.931926 37 H 4.821532 2.724501 2.720695 4.572130 2.154555 38 H 6.850713 5.055126 4.635666 2.665218 3.396874 39 H 6.158581 5.872345 4.619220 2.667327 3.396753 40 H 3.755208 4.025694 2.674449 4.583196 2.142991 41 H 4.854056 7.113340 6.283582 9.830518 6.939736 42 H 7.578834 9.968881 9.583958 13.944737 10.595656 43 H 6.468629 8.673087 8.597228 13.567643 9.808984 44 H 3.048899 4.665088 4.601964 9.545498 5.747053 45 H 2.623867 3.921920 3.447462 7.860630 4.309554 46 H 2.745582 4.788914 4.146475 8.476530 5.019900 47 H 2.700005 4.528869 4.396390 9.376411 5.559527 48 H 3.427346 5.715010 5.377450 10.153976 6.477975 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012759 9.055329 9.014342 7.910078 6.698309 27 C 8.711402 9.628073 9.391603 8.171433 7.077111 28 C 10.088285 11.009953 10.756314 9.517849 8.443355 29 C 10.818244 11.836980 11.712186 10.533795 9.381851 30 C 10.271380 11.383822 11.419654 10.339559 9.106191 31 C 8.914017 10.045514 10.136042 9.105293 7.844636 32 H 8.885734 9.449433 9.194983 8.331464 7.694851 33 H 8.971390 10.023969 10.224452 9.402004 8.275231 34 H 5.160327 6.037517 5.860439 4.727918 3.549581 35 H 6.797833 8.060861 8.379137 7.515106 6.143217 36 H 2.914583 4.237212 5.264651 5.281283 4.286545 37 H 1.080912 2.127247 3.379594 3.861820 3.392033 38 H 2.141186 1.080233 2.150208 3.397220 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296089 9.100699 8.731239 7.454501 6.457848 42 H 11.893281 12.903471 12.753134 11.555290 10.422627 43 H 10.977765 12.140537 12.261859 11.232162 9.968883 44 H 6.694152 7.868489 8.214092 7.466150 6.219172 45 H 5.285863 6.338300 6.570812 5.815908 4.650975 46 H 6.373830 7.347583 7.216152 6.057947 4.837695 47 H 6.757774 7.899551 8.039757 7.069578 5.768660 48 H 7.786289 8.873243 8.855621 7.735861 6.465785 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398599 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783465 2.377501 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174668 5.174386 5.768910 6.330511 6.324777 33 H 3.350696 4.241706 4.665039 4.385923 3.517323 34 H 3.182781 3.590571 4.972491 5.854395 5.615796 35 H 2.706200 3.936681 4.874413 4.944203 4.032099 36 H 7.235566 8.262383 9.532865 9.935535 9.105913 37 H 8.310902 9.147142 10.505837 11.119995 10.450218 38 H 10.030566 10.650304 12.032871 12.827323 12.325724 39 H 8.136514 8.216114 9.515005 10.625655 10.571222 40 H 5.880870 6.139363 7.486946 8.480738 8.301544 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895648 3.395246 2.139405 1.079618 2.158833 43 H 3.400185 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444676 4.433488 5.669947 6.125347 5.452817 46 H 3.359565 3.615937 4.721673 5.487558 5.324592 47 H 3.997809 4.616197 5.527930 5.915375 5.449039 48 H 2.664454 3.042314 3.799653 4.217365 3.951506 31 32 33 34 35 31 C 0.000000 32 H 5.771110 0.000000 33 H 2.903716 4.150578 0.000000 34 H 4.417717 5.335166 5.210182 0.000000 35 H 2.797452 7.017069 4.408721 3.506182 0.000000 36 H 7.756701 9.312377 8.044098 5.277421 5.197341 37 H 9.075153 9.309679 9.028993 5.700631 6.818903 38 H 10.973164 10.250701 10.820499 7.063392 8.932388 39 H 9.408862 8.363002 9.784455 4.992168 8.045140 40 H 7.096883 7.194367 7.758637 2.738004 5.590528 41 H 3.357737 5.078061 4.935859 3.150632 4.414762 42 H 3.376615 7.020177 5.159004 6.903254 5.942119 43 H 2.128751 7.008818 3.760213 6.533408 4.522529 44 H 2.962871 5.150189 2.558246 3.528493 2.456111 45 H 4.131933 4.666060 3.717808 2.380910 3.252340 46 H 4.351811 7.433076 6.367134 2.574632 3.053682 47 H 4.501207 8.585483 6.689728 3.864940 2.512796 48 H 3.200024 7.614928 5.754134 3.670496 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692982 2.452542 0.000000 39 H 6.294781 4.942075 4.287951 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186632 8.843654 10.146923 7.394885 5.468642 42 H 10.990607 12.198378 13.898495 11.608711 9.502227 43 H 9.597973 11.071217 13.048305 11.517982 9.210529 44 H 5.527574 6.687988 8.668008 8.014779 5.811994 45 H 4.821110 5.458635 7.180089 6.351204 4.310441 46 H 5.805940 6.817166 8.371345 6.278858 3.955835 47 H 5.431227 6.953955 8.829543 7.477482 5.104097 48 H 6.719123 8.079161 9.864349 7.988223 5.618604 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475077 7.182258 6.118878 1.768488 0.000000 46 H 3.380052 6.439955 6.187644 4.649097 4.322111 47 H 4.729269 6.819607 6.074925 4.773352 4.901173 48 H 3.322471 5.107253 4.707016 4.427721 4.772074 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703516 0.0656630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675100766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276814558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000027 -0.000046 0.000057 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3579 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 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 -0.000000389 0.000001476 -0.000000022 2 9 0.000001399 0.000001640 0.000000589 3 9 0.000000743 0.000000183 -0.000000144 4 8 0.000000012 -0.000000794 -0.000000041 5 7 0.000001147 0.000000483 0.000000452 6 7 0.000001612 -0.000001079 0.000000460 7 7 0.000002681 -0.000000697 0.000001514 8 7 -0.000001175 0.000000579 -0.000000330 9 7 -0.000002669 -0.000003186 -0.000001314 10 6 0.000002147 -0.000001233 0.000000752 11 6 0.000001612 -0.000000763 0.000001186 12 6 0.000000860 -0.000000584 0.000000531 13 6 0.000000108 0.000001142 0.000000068 14 6 -0.000000072 0.000000766 -0.000000194 15 6 -0.000000776 0.000001596 -0.000000120 16 6 0.000000570 0.000000513 -0.000000130 17 6 -0.000000798 0.000000682 -0.000000466 18 6 -0.000000739 -0.000000068 -0.000000166 19 6 -0.000001552 -0.000003139 -0.000000602 20 6 -0.000001051 -0.000000718 -0.000000493 21 6 -0.000001156 -0.000000871 -0.000000766 22 6 -0.000001391 -0.000001599 -0.000000882 23 6 -0.000002099 -0.000001898 -0.000000859 24 6 -0.000001829 -0.000001805 -0.000000796 25 6 -0.000001546 -0.000001126 -0.000000627 26 6 0.000000595 0.000000695 0.000000279 27 6 0.000000592 0.000000220 0.000000139 28 6 -0.000000134 0.000000998 0.000000889 29 6 0.000001369 0.000001226 0.000000213 30 6 0.000001428 0.000001510 0.000000657 31 6 0.000000863 0.000001586 0.000000639 32 1 0.000002018 -0.000001774 0.000000921 33 1 0.000002304 0.000000704 0.000000949 34 1 -0.000000327 -0.000000080 -0.000000155 35 1 0.000000190 0.000001755 0.000000138 36 1 -0.000000628 0.000000716 -0.000000290 37 1 -0.000000992 -0.000000487 -0.000000432 38 1 -0.000001511 -0.000001732 -0.000000676 39 1 -0.000001940 -0.000002289 -0.000000892 40 1 -0.000001390 -0.000001033 -0.000000681 41 1 -0.000000017 0.000000002 -0.000000065 42 1 0.000001232 0.000001475 0.000000654 43 1 0.000001644 0.000002131 0.000000828 44 1 0.000001116 0.000000858 0.000000317 45 1 0.000000742 -0.000000011 0.000000422 46 1 -0.000001109 0.000000818 -0.000000565 47 1 -0.000001138 0.000001696 -0.000000549 48 1 -0.000000555 0.000001513 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000114 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -2.21D-10 DEPred=-2.03D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00160 0.00250 0.00323 0.00443 0.00685 Eigenvalues --- 0.00875 0.01115 0.01330 0.01689 0.01741 Eigenvalues --- 0.01841 0.01871 0.01934 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02216 0.02227 0.02228 Eigenvalues --- 0.02253 0.02257 0.02260 0.02270 0.02282 Eigenvalues --- 0.02299 0.02311 0.02313 0.02327 0.02381 Eigenvalues --- 0.02394 0.02547 0.02607 0.03728 0.04582 Eigenvalues --- 0.04821 0.05016 0.05363 0.05547 0.05630 Eigenvalues --- 0.05718 0.05958 0.06442 0.06723 0.07083 Eigenvalues --- 0.07479 0.08185 0.08213 0.09510 0.12785 Eigenvalues --- 0.15407 0.15721 0.15885 0.15955 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16022 0.16177 0.16341 0.16560 0.17081 Eigenvalues --- 0.19047 0.19785 0.20629 0.22038 0.22330 Eigenvalues --- 0.22699 0.22955 0.23445 0.23697 0.24227 Eigenvalues --- 0.24300 0.24609 0.24872 0.24994 0.25020 Eigenvalues --- 0.25315 0.25833 0.25928 0.25977 0.26618 Eigenvalues --- 0.29438 0.29798 0.30778 0.31120 0.31839 Eigenvalues --- 0.33508 0.34608 0.34620 0.35007 0.35037 Eigenvalues --- 0.35096 0.35203 0.35391 0.35848 0.35951 Eigenvalues --- 0.35982 0.35998 0.36012 0.36064 0.36176 Eigenvalues --- 0.36419 0.36477 0.36539 0.37007 0.38459 Eigenvalues --- 0.39604 0.40251 0.41829 0.42248 0.42922 Eigenvalues --- 0.43724 0.44410 0.46115 0.46508 0.47205 Eigenvalues --- 0.47391 0.47619 0.47861 0.47991 0.48400 Eigenvalues --- 0.48961 0.50231 0.50745 0.52348 0.52804 Eigenvalues --- 0.53361 0.53700 0.54791 0.56540 0.60604 Eigenvalues --- 0.64992 0.71382 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.05787595D-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= 1.60397142D-03 Quartic linear search produced a step of 0.08006. Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 -0.00000 -0.00000 -0.00000 2.03555 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05373 0.00000 -0.00000 0.00000 0.00000 2.05373 R20 2.05518 0.00000 -0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -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 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.867191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900710 8.092321 6.695102 2 9 0 -1.721961 11.017692 3.033554 3 9 0 2.311697 9.208286 -0.085576 4 8 0 1.182239 8.320736 4.471600 5 7 0 1.081361 11.279544 4.988735 6 7 0 2.355768 11.068417 5.375001 7 7 0 2.181675 13.006244 4.224098 8 7 0 -0.474760 7.323545 6.509804 9 7 0 3.565050 4.010504 12.040668 10 6 0 2.971495 12.130649 4.894106 11 6 0 0.999559 12.431913 4.301563 12 6 0 0.044949 10.310229 5.235650 13 6 0 0.064273 9.133279 4.230944 14 6 0 -1.252577 8.310134 4.388827 15 6 0 -1.247059 7.079941 3.480820 16 6 0 -1.420924 7.886518 5.817135 17 6 0 -2.169425 7.369997 8.065346 18 6 0 -0.874227 7.027275 7.792965 19 6 0 2.814057 4.523546 11.322357 20 6 0 0.071310 6.388394 8.713534 21 6 0 -0.192518 6.308663 10.084395 22 6 0 0.700525 5.696752 10.942112 23 6 0 1.887080 5.154628 10.438763 24 6 0 2.164347 5.234295 9.071811 25 6 0 1.261845 5.845880 8.221742 26 6 0 0.183829 9.635118 2.804463 27 6 0 1.217024 9.191715 1.985638 28 6 0 1.306619 9.651812 0.684949 29 6 0 0.400637 10.547845 0.149005 30 6 0 -0.631542 11.001389 0.958234 31 6 0 -0.717797 10.539220 2.255850 32 1 0 4.028112 12.282196 5.038628 33 1 0 0.071167 12.800415 3.897868 34 1 0 1.026355 7.880765 5.322895 35 1 0 -2.084115 8.960731 4.117915 36 1 0 -2.727412 7.222503 8.973536 37 1 0 -1.096338 6.741543 10.489482 38 1 0 0.491492 5.641240 12.000472 39 1 0 3.081838 4.815555 8.684620 40 1 0 1.469352 5.902877 7.163643 41 1 0 1.944202 8.496040 2.372384 42 1 0 0.507749 10.882988 -0.871671 43 1 0 -1.364395 11.708286 0.598510 44 1 0 -0.909900 10.827902 5.198358 45 1 0 0.190798 9.913846 6.237837 46 1 0 -0.389427 6.452577 3.715213 47 1 0 -2.156638 6.498598 3.621132 48 1 0 -1.184037 7.378470 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832617 0.000000 3 F 8.625089 5.410482 0.000000 4 O 4.654740 4.216151 4.778209 0.000000 5 N 5.378379 3.427814 5.617158 3.005354 0.000000 6 N 6.183072 4.702427 5.768877 3.121387 1.348292 7 N 7.488867 4.539836 5.745841 4.797303 2.185601 8 N 2.551585 5.223652 7.403758 2.809681 4.514985 9 N 9.329649 12.577014 13.252684 9.030320 10.427724 10 C 7.350814 5.169995 5.811435 4.230294 2.075076 11 C 6.306599 3.318816 5.600043 4.118746 1.344192 12 C 3.965605 2.910619 5.887943 2.415634 1.440378 13 C 3.993344 2.859264 4.867123 1.402850 2.493024 14 C 2.843007 3.063978 5.790597 2.436245 3.824206 15 C 3.753809 3.991424 5.469349 2.902190 5.033091 16 C 1.732902 4.200381 7.107850 2.962341 4.296545 17 C 1.712921 6.230958 9.481418 5.005254 5.942870 18 C 2.538948 6.268499 8.773730 4.115040 5.456173 19 C 8.173506 11.465324 12.342613 8.000897 9.421280 20 C 3.976222 7.543766 9.507653 4.791880 6.230384 21 C 4.690740 8.615597 10.867714 6.118975 7.231748 22 C 6.061743 9.834944 11.684890 6.998918 8.170391 23 C 6.750405 10.111272 11.286016 6.791765 8.238118 24 C 6.282664 9.220175 9.983590 5.626064 7.374918 25 C 4.970311 7.909996 9.023275 4.493864 6.325315 26 C 5.199200 2.365593 3.614185 2.346011 2.877628 27 C 6.351650 3.615239 2.342758 2.634354 3.660058 28 C 7.500371 4.068644 1.341867 4.015714 4.606823 29 C 7.731745 3.612035 2.345549 4.925012 4.941836 30 C 6.820810 2.344404 3.601030 4.776970 4.388204 31 C 5.519002 1.357241 4.053578 3.666246 3.354655 32 H 8.264837 6.219536 6.217112 4.910569 3.113061 33 H 6.230788 2.672162 5.813020 4.650933 2.126860 34 H 4.165279 4.757587 5.715416 0.970864 3.415609 35 H 2.839518 2.353313 6.087182 3.347201 4.019385 36 H 2.444970 7.120238 10.554784 6.062913 6.844339 37 H 4.413352 8.617872 11.381185 6.625758 7.456142 38 H 6.757350 10.686966 12.732224 8.021268 9.016811 39 H 7.105368 9.668378 9.838980 5.800371 7.710034 40 H 4.910258 7.307766 8.011645 3.629817 5.812857 41 H 6.505540 4.498513 2.585327 2.240095 3.916334 42 H 8.755654 4.498948 2.583951 5.964111 5.901749 43 H 7.252855 2.556211 4.497958 5.741225 5.043769 44 H 3.699591 2.319879 6.397015 3.345311 2.052570 45 H 3.617246 3.891600 6.706831 2.576926 2.053896 46 H 4.227889 4.804226 5.416272 2.555831 5.204295 47 H 3.541594 4.577817 6.406880 3.897638 5.934005 48 H 4.647259 3.726988 4.682566 3.260527 5.183354 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829465 6.676388 0.000000 9 N 9.783027 11.997326 7.608336 0.000000 10 C 1.318604 1.356241 6.131509 10.833394 0.000000 11 C 2.202429 1.316531 5.757201 11.721588 2.080960 12 C 2.436012 3.585712 3.288441 9.918968 3.463416 13 C 3.210074 4.413989 2.959543 9.974470 4.227996 14 C 4.647668 5.820195 2.465136 10.012343 5.717904 15 C 5.698792 6.886926 3.135368 10.288286 6.730767 16 C 4.958162 6.459728 1.300752 8.866555 6.177215 17 C 6.433789 8.090398 2.300817 7.744262 7.690880 18 C 5.710538 7.604171 1.376173 6.844784 7.016936 19 C 8.855303 11.078869 6.466605 1.158954 9.960684 20 C 6.186046 8.270708 2.455428 5.378699 7.481484 21 C 7.164315 9.210725 3.726573 4.819529 8.416983 22 C 7.911215 10.037638 4.865502 3.500823 9.117604 23 C 7.799631 10.017819 5.071411 2.586639 8.976862 24 C 6.909416 9.159902 4.230099 3.503390 8.103358 25 C 6.047767 8.252154 2.851320 4.822609 7.313986 26 C 3.657777 4.167882 4.416634 11.330332 4.285483 27 C 4.038134 4.526796 5.178828 11.552566 4.491624 28 C 5.010396 4.954141 6.520971 12.879333 5.160760 29 C 5.603978 5.081555 7.184858 13.934202 5.624105 30 C 5.332574 4.753893 6.661159 13.758786 5.454190 31 C 4.410891 4.285691 5.338142 12.518370 4.806654 32 H 2.093596 2.144069 6.857728 10.847299 1.077169 33 H 3.225081 2.145469 6.092319 12.480984 3.138945 34 H 3.454154 5.367742 1.993136 8.157964 4.693500 35 H 5.072984 5.880001 3.315348 10.917318 6.017478 36 H 7.319783 8.950305 3.339854 7.701903 8.556237 37 H 7.536365 9.447057 4.069757 5.620791 8.769149 38 H 8.765081 10.843062 5.823335 3.479609 9.937972 39 H 7.111893 9.369841 4.865103 3.484919 8.239585 40 H 5.537849 7.720501 2.495070 5.635459 6.796497 41 H 3.975200 4.881308 4.934000 10.780672 4.541453 42 H 6.516938 5.768632 8.253553 14.943448 6.393034 43 H 6.088014 5.234902 7.413555 14.645076 6.118045 44 H 3.279274 3.905406 3.766929 10.645154 4.105478 45 H 2.600887 4.193049 2.688232 8.939121 3.801592 46 H 5.621118 7.058334 2.928413 9.534926 6.702693 47 H 6.657411 7.844360 3.442917 10.479357 7.722578 48 H 5.897797 6.796864 4.135512 11.231555 6.774528 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429393 1.547585 0.000000 14 C 4.697744 2.530032 1.560958 0.000000 15 C 5.862126 3.896598 2.549210 1.529013 0.000000 16 C 5.368083 2.891589 2.505240 1.499284 2.477733 17 C 7.059144 4.642801 4.775061 3.904005 4.685378 18 C 6.701573 4.261752 4.243116 3.657462 4.328553 19 C 10.729689 8.843170 8.893767 8.885358 9.193341 20 C 7.539978 5.241867 5.256240 4.914148 5.440371 21 C 8.506256 6.291204 6.504405 6.129364 6.731577 22 C 9.463017 7.367337 7.566658 7.320513 7.834358 23 C 9.560951 7.552884 7.595348 7.511084 7.870364 24 C 8.713077 6.706198 6.560974 6.562507 6.804652 25 C 7.668926 5.507086 5.307319 5.204431 5.503985 26 C 3.275483 2.527001 1.516899 2.515761 3.005633 27 C 3.988695 3.631447 2.524608 3.556885 3.573075 28 C 4.571996 4.768040 3.792938 4.697691 4.577411 29 C 4.599148 5.104599 4.333170 5.071150 5.083528 30 C 3.985567 4.385388 3.832052 4.404260 4.703196 31 C 3.273614 3.084385 2.547411 3.131199 3.707733 32 H 3.120547 4.448940 5.126408 6.639668 7.570843 33 H 1.077347 2.826902 3.682238 4.707013 5.885191 34 H 4.664417 2.621653 1.920091 2.500074 3.033640 35 H 4.646706 2.757424 2.158268 1.090012 2.154976 36 H 7.928153 5.584965 5.825526 4.937371 5.690492 37 H 8.663916 6.452969 6.799759 6.301022 7.018445 38 H 10.278355 8.231748 8.528917 8.252388 8.813449 39 H 9.030835 7.163067 6.898091 7.032287 7.137669 40 H 7.144265 5.017054 4.583717 4.572022 4.725204 41 H 4.483880 3.885451 2.719273 3.784177 3.663074 42 H 5.422491 6.151554 5.412470 6.114832 6.040423 43 H 4.452473 5.044193 4.676145 5.091802 5.453720 44 H 2.650119 1.086790 2.180975 2.666819 4.136523 45 H 3.277791 1.087552 2.157061 2.841489 4.207088 46 H 6.166487 4.169160 2.767306 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236035 2.803510 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717002 6.598901 5.685833 0.000000 20 C 3.586122 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018468 2.496353 3.709270 1.398292 22 C 5.963305 4.394559 3.763942 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835235 6.192372 5.727607 10.276224 6.743218 27 C 4.831426 7.193715 6.540885 10.560143 7.378065 28 C 6.074132 8.471117 7.884680 11.904870 8.754089 29 C 6.521383 8.909118 8.511746 12.921322 9.526838 30 C 5.825329 8.127923 7.909869 12.698411 9.050878 31 C 4.495995 6.775061 6.558801 11.439575 7.717107 32 H 7.044151 8.467597 7.696330 10.057625 7.993630 33 H 5.482364 7.202609 7.028136 11.452207 8.019019 34 H 2.496694 4.242043 3.231393 7.103544 3.825665 35 H 2.116862 4.256751 4.325283 9.776742 5.690562 36 H 3.480043 1.076064 2.205937 6.596150 2.931925 37 H 4.821530 2.724501 2.720694 4.572130 2.154555 38 H 6.850713 5.055126 4.635666 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755211 4.025694 2.674449 4.583196 2.142991 41 H 4.854059 7.113347 6.283590 9.830532 6.939746 42 H 7.578835 9.968884 9.583961 13.944744 10.595661 43 H 6.468629 8.673089 8.597227 13.567639 9.808982 44 H 3.048897 4.665097 4.601959 9.545477 5.747040 45 H 2.623871 3.921940 3.447462 7.860609 4.309544 46 H 2.745587 4.788915 4.146489 8.476562 5.019921 47 H 2.700005 4.528856 4.396393 9.376434 5.559538 48 H 3.427347 5.715004 5.377457 10.154002 6.477989 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382449 0.000000 26 C 8.012761 9.055331 9.014343 7.910079 6.698309 27 C 8.711409 9.628081 9.391611 8.171440 7.077118 28 C 10.088292 11.009961 10.756323 9.517858 8.443363 29 C 10.818247 11.836984 11.712191 10.533801 9.381857 30 C 10.271379 11.383821 11.419654 10.339560 9.106192 31 C 8.914014 10.045510 10.136039 9.105291 7.844635 32 H 8.885752 9.449446 9.194982 8.331452 7.694843 33 H 8.971371 10.023946 10.224427 9.401982 8.275214 34 H 5.160333 6.037522 5.860442 4.727918 3.549581 35 H 6.797829 8.060859 8.379137 7.515108 6.143219 36 H 2.914583 4.237211 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861820 3.392033 38 H 2.141186 1.080233 2.150208 3.397220 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861400 3.385378 2.138019 1.079759 41 H 8.296101 9.100713 8.731252 7.454513 6.457859 42 H 11.893284 12.903475 12.753140 11.555298 10.422633 43 H 10.977761 12.140533 12.261856 11.232160 9.968882 44 H 6.694140 7.868474 8.214072 7.466129 6.219154 45 H 5.285857 6.338289 6.570792 5.815884 4.650954 46 H 6.373849 7.347607 7.216182 6.057980 4.837725 47 H 6.757781 7.899562 8.039777 7.069603 5.768681 48 H 7.786299 8.873258 8.855643 7.735887 6.465808 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398599 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783465 2.377501 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174652 5.174363 5.768879 6.330478 6.324750 33 H 3.350722 4.241737 4.665071 4.385954 3.517349 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944205 4.032100 36 H 7.235572 8.262390 9.532871 9.935539 9.105916 37 H 8.310903 9.147149 10.505843 11.119997 10.450215 38 H 10.030568 10.650313 12.032879 12.827326 12.325722 39 H 8.136515 8.216121 9.515015 10.625662 10.571223 40 H 5.880870 6.139369 7.486954 8.480744 8.301547 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395246 2.139405 1.079618 2.158833 43 H 3.400185 3.862769 3.372072 2.159632 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444676 4.433487 5.669945 6.125345 5.452815 46 H 3.359562 3.615936 4.721671 5.487555 5.324589 47 H 3.997811 4.616202 5.527936 5.915380 5.449043 48 H 2.664456 3.042322 3.799660 4.217369 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771090 0.000000 33 H 2.903738 4.150579 0.000000 34 H 4.417716 5.335162 5.210187 0.000000 35 H 2.797452 7.017062 4.408723 3.506184 0.000000 36 H 7.756705 9.312417 8.044101 5.277429 5.197339 37 H 9.075150 9.309707 9.028975 5.700638 6.818898 38 H 10.973161 10.250720 10.820474 7.063398 8.932384 39 H 9.408860 8.362979 9.784433 4.992165 8.045144 40 H 7.096882 7.194348 7.758624 2.737999 5.590533 41 H 3.357738 5.078042 4.935889 3.150638 4.414765 42 H 3.376615 7.020141 5.159034 6.903256 5.942121 43 H 2.128751 7.008791 3.760232 6.533408 4.522529 44 H 2.962869 5.150190 2.558237 3.528485 2.456107 45 H 4.131932 4.666065 3.717801 2.380902 3.252342 46 H 4.351807 7.433071 6.367147 2.574646 3.053682 47 H 4.501209 8.585479 6.689739 3.864949 2.512798 48 H 3.200024 7.614920 5.754152 3.670510 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692981 2.452542 0.000000 39 H 6.294779 4.942075 4.287951 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186640 8.843665 10.146936 7.394897 5.468650 42 H 10.990611 12.198380 13.898499 11.608720 9.502235 43 H 9.597976 11.071211 13.048299 11.517981 9.210530 44 H 5.527588 6.687981 8.667994 8.014755 5.811975 45 H 4.821134 5.458637 7.180080 6.351175 4.310416 46 H 5.805938 6.817180 8.371368 6.278895 3.955869 47 H 5.431211 6.953955 8.829553 7.477511 5.104123 48 H 6.719114 8.079165 9.864362 7.988255 5.618632 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940846 2.519419 0.000000 44 H 4.644308 6.233620 4.705342 0.000000 45 H 4.475078 7.182256 6.118876 1.768488 0.000000 46 H 3.380052 6.439952 6.187640 4.649094 4.322115 47 H 4.729274 6.819613 6.074928 4.773350 4.901176 48 H 3.322481 5.107258 4.707014 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673550200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275264061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000026 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2409 1385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1271 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000373 0.000001425 -0.000000043 2 9 0.000001385 0.000001708 0.000000610 3 9 0.000000605 0.000000235 -0.000000039 4 8 0.000000185 -0.000000643 -0.000000021 5 7 0.000000946 0.000000157 0.000000185 6 7 0.000001666 -0.000001011 0.000000889 7 7 0.000002581 -0.000001005 0.000000911 8 7 -0.000001121 0.000000340 -0.000000414 9 7 -0.000002558 -0.000003259 -0.000001242 10 6 0.000002107 -0.000000947 0.000000805 11 6 0.000001614 -0.000000478 0.000001672 12 6 0.000000979 -0.000000377 0.000000321 13 6 -0.000000250 0.000001127 0.000000092 14 6 0.000000251 0.000001128 -0.000000169 15 6 -0.000000914 0.000001456 -0.000000122 16 6 0.000000132 0.000000453 -0.000000097 17 6 -0.000000621 0.000000662 -0.000000429 18 6 -0.000000695 -0.000000001 -0.000000079 19 6 -0.000001854 -0.000002941 -0.000000843 20 6 -0.000001109 -0.000000643 -0.000000635 21 6 -0.000001073 -0.000000927 -0.000000708 22 6 -0.000001460 -0.000001566 -0.000000939 23 6 -0.000001917 -0.000002007 -0.000000774 24 6 -0.000001987 -0.000001734 -0.000000830 25 6 -0.000001462 -0.000001184 -0.000000559 26 6 0.000000782 0.000000612 0.000000204 27 6 0.000000451 0.000000214 0.000000342 28 6 0.000000000 0.000000990 0.000000549 29 6 0.000001419 0.000001179 0.000000295 30 6 0.000001345 0.000001511 0.000000822 31 6 0.000000899 0.000001550 0.000000464 32 1 0.000002075 -0.000001816 0.000000948 33 1 0.000002437 0.000000705 0.000001020 34 1 -0.000000268 -0.000000229 -0.000000210 35 1 0.000000136 0.000001671 0.000000148 36 1 -0.000000656 0.000000729 -0.000000266 37 1 -0.000001004 -0.000000476 -0.000000407 38 1 -0.000001521 -0.000001734 -0.000000688 39 1 -0.000001935 -0.000002271 -0.000000890 40 1 -0.000001377 -0.000001021 -0.000000667 41 1 -0.000000018 0.000000004 0.000000005 42 1 0.000001258 0.000001470 0.000000640 43 1 0.000001639 0.000002139 0.000000823 44 1 0.000001184 0.000000796 0.000000396 45 1 0.000000791 -0.000000060 0.000000340 46 1 -0.000001093 0.000000828 -0.000000542 47 1 -0.000001092 0.000001743 -0.000000540 48 1 -0.000000508 0.000001500 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000106 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -1.32D-11 DEPred=-1.87D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00165 0.00229 0.00335 0.00416 0.00685 Eigenvalues --- 0.00867 0.01117 0.01328 0.01688 0.01735 Eigenvalues --- 0.01835 0.01864 0.01931 0.02111 0.02122 Eigenvalues --- 0.02182 0.02191 0.02215 0.02227 0.02227 Eigenvalues --- 0.02253 0.02256 0.02260 0.02269 0.02282 Eigenvalues --- 0.02298 0.02312 0.02314 0.02328 0.02393 Eigenvalues --- 0.02450 0.02563 0.02606 0.03723 0.04581 Eigenvalues --- 0.04845 0.05010 0.05385 0.05525 0.05643 Eigenvalues --- 0.05713 0.05969 0.06445 0.06725 0.07115 Eigenvalues --- 0.07497 0.08179 0.08209 0.09500 0.12785 Eigenvalues --- 0.15412 0.15727 0.15895 0.15968 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16015 Eigenvalues --- 0.16026 0.16152 0.16395 0.16575 0.17135 Eigenvalues --- 0.19070 0.19805 0.20560 0.22039 0.22298 Eigenvalues --- 0.22706 0.22954 0.23362 0.23711 0.24215 Eigenvalues --- 0.24287 0.24608 0.24861 0.24994 0.25024 Eigenvalues --- 0.25360 0.25668 0.25889 0.25997 0.26590 Eigenvalues --- 0.29417 0.29783 0.30822 0.31045 0.31881 Eigenvalues --- 0.33504 0.34578 0.34618 0.35002 0.35040 Eigenvalues --- 0.35096 0.35174 0.35394 0.35847 0.35951 Eigenvalues --- 0.35983 0.36000 0.36012 0.36050 0.36183 Eigenvalues --- 0.36432 0.36474 0.36548 0.36994 0.38426 Eigenvalues --- 0.39484 0.40178 0.41666 0.42265 0.42914 Eigenvalues --- 0.43633 0.44341 0.46114 0.46555 0.47222 Eigenvalues --- 0.47399 0.47502 0.47773 0.47954 0.48441 Eigenvalues --- 0.48977 0.50034 0.50563 0.52288 0.52843 Eigenvalues --- 0.53521 0.53720 0.54759 0.56361 0.60611 Eigenvalues --- 0.64984 0.70066 1.29312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.85959059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64836414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03555 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05373 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88153 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24596 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09154 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 -0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13447 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11575 D5 1.20419 -0.00000 0.00000 -0.00000 -0.00000 1.20419 D6 -0.89366 -0.00000 0.00000 -0.00000 -0.00000 -0.89367 D7 -2.97415 -0.00000 0.00000 -0.00000 -0.00000 -2.97415 D8 0.00637 -0.00000 0.00000 -0.00001 -0.00001 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00842 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 -3.14081 D30 1.23288 0.00000 0.00000 0.00000 0.00000 1.23289 D31 -2.93661 0.00000 0.00000 0.00000 0.00000 -2.93661 D32 -0.82673 0.00000 0.00000 0.00000 0.00000 -0.82673 D33 -2.93930 -0.00000 0.00000 0.00000 0.00000 -2.93930 D34 -0.82561 -0.00000 0.00000 0.00000 0.00000 -0.82560 D35 1.28427 0.00000 0.00000 0.00000 0.00000 1.28427 D36 -0.85597 0.00000 0.00000 0.00000 0.00000 -0.85596 D37 1.25773 0.00000 0.00000 0.00000 0.00000 1.25773 D38 -2.91558 0.00000 0.00000 0.00000 0.00000 -2.91558 D39 -0.97090 0.00000 0.00000 -0.00000 -0.00000 -0.97091 D40 1.15429 -0.00000 0.00000 -0.00000 -0.00000 1.15429 D41 -3.06637 0.00000 0.00000 -0.00000 -0.00000 -3.06638 D42 -3.07779 0.00000 0.00000 -0.00000 -0.00000 -3.07779 D43 -0.95259 -0.00000 0.00000 -0.00000 -0.00000 -0.95259 D44 1.10993 -0.00000 0.00000 -0.00000 -0.00000 1.10993 D45 1.08002 0.00000 0.00000 -0.00000 -0.00000 1.08002 D46 -3.07797 -0.00000 0.00000 -0.00000 -0.00000 -3.07797 D47 -1.01545 -0.00000 0.00000 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-0.00000 3.13924 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D87 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D88 0.01345 -0.00000 0.00000 -0.00000 -0.00000 0.01344 D89 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00618 0.00000 0.00000 -0.00000 -0.00000 0.00618 D92 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D93 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D95 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.005229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900715 8.092315 6.695103 2 9 0 -1.721956 11.017699 3.033556 3 9 0 2.311691 9.208275 -0.085577 4 8 0 1.182236 8.320732 4.471599 5 7 0 1.081366 11.279543 4.988732 6 7 0 2.355775 11.068414 5.374995 7 7 0 2.181683 13.006237 4.224086 8 7 0 -0.474762 7.323550 6.509807 9 7 0 3.565054 4.010510 12.040668 10 6 0 2.971503 12.130643 4.894093 11 6 0 0.999565 12.431913 4.301562 12 6 0 0.044953 10.310230 5.235650 13 6 0 0.064273 9.133279 4.230945 14 6 0 -1.252579 8.310138 4.388831 15 6 0 -1.247067 7.079946 3.480823 16 6 0 -1.420926 7.886520 5.817138 17 6 0 -2.169430 7.369991 8.065346 18 6 0 -0.874230 7.027275 7.792967 19 6 0 2.814060 4.523552 11.322357 20 6 0 0.071308 6.388395 8.713536 21 6 0 -0.192533 6.308637 10.084392 22 6 0 0.700512 5.696728 10.942109 23 6 0 1.887082 5.154632 10.438764 24 6 0 2.164361 5.234325 9.071816 25 6 0 1.261858 5.845908 8.221747 26 6 0 0.183829 9.635117 2.804464 27 6 0 1.217021 9.191710 1.985639 28 6 0 1.306615 9.651806 0.684949 29 6 0 0.400636 10.547842 0.149005 30 6 0 -0.631540 11.001390 0.958235 31 6 0 -0.717795 10.539222 2.255851 32 1 0 4.028122 12.282186 5.038609 33 1 0 0.071172 12.800419 3.897871 34 1 0 1.026354 7.880765 5.322896 35 1 0 -2.084116 8.960738 4.117920 36 1 0 -2.727417 7.222494 8.973535 37 1 0 -1.096365 6.741493 10.489477 38 1 0 0.491469 5.641194 12.000466 39 1 0 3.081863 4.815608 8.684627 40 1 0 1.469375 5.902926 7.163652 41 1 0 1.944197 8.496033 2.372385 42 1 0 0.507749 10.882984 -0.871672 43 1 0 -1.364390 11.708290 0.598511 44 1 0 -0.909895 10.827905 5.198360 45 1 0 0.190805 9.913848 6.237837 46 1 0 -0.389437 6.452578 3.715216 47 1 0 -2.156649 6.498606 3.621135 48 1 0 -1.184044 7.378475 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625089 5.410482 0.000000 4 O 4.654743 4.216151 4.778207 0.000000 5 N 5.378392 3.427811 5.617158 3.005356 0.000000 6 N 6.183085 4.702425 5.768875 3.121389 1.348292 7 N 7.488880 4.539828 5.745834 4.797302 2.185601 8 N 2.551585 5.223653 7.403756 2.809681 4.514985 9 N 9.329650 12.577012 13.252679 9.030318 10.427720 10 C 7.350828 5.169990 5.811428 4.230295 2.075077 11 C 6.306610 3.318812 5.600046 4.118749 1.344191 12 C 3.965616 2.910618 5.887943 2.415634 1.440378 13 C 3.993349 2.859264 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436245 3.824206 15 C 3.753803 3.991424 5.469347 2.902189 5.033092 16 C 1.732902 4.200384 7.107849 2.962342 4.296548 17 C 1.712921 6.230964 9.481418 5.005257 5.942880 18 C 2.538949 6.268502 8.773729 4.115042 5.456178 19 C 8.173507 11.465322 12.342609 8.000895 9.421277 20 C 3.976222 7.543767 9.507651 4.791880 6.230386 21 C 4.690740 8.615608 10.867719 6.118984 7.231769 22 C 6.061744 9.834953 11.684893 6.998925 8.170408 23 C 6.750406 10.111271 11.286012 6.791764 8.238116 24 C 6.282664 9.220166 9.983579 5.626053 7.374898 25 C 4.970312 7.909987 9.023265 4.493852 6.325295 26 C 5.199203 2.365593 3.614185 2.346010 2.877627 27 C 6.351651 3.615239 2.342758 2.634352 3.660057 28 C 7.500372 4.068644 1.341867 4.015712 4.606822 29 C 7.731748 3.612035 2.345549 4.925011 4.941835 30 C 6.820815 2.344404 3.601030 4.776969 4.388202 31 C 5.519008 1.357241 4.053578 3.666246 3.354653 32 H 8.264852 6.219530 6.217101 4.910568 3.113061 33 H 6.230800 2.672160 5.813027 4.650938 2.126860 34 H 4.165282 4.757588 5.715414 0.970864 3.415609 35 H 2.839517 2.353316 6.087183 3.347201 4.019384 36 H 2.444969 7.120245 10.554784 6.062916 6.844351 37 H 4.413352 8.617892 11.381197 6.625774 7.456180 38 H 6.757350 10.686979 12.732232 8.021279 9.016838 39 H 7.105368 9.668362 9.838963 5.800353 7.710000 40 H 4.910259 7.307748 8.011626 3.629791 5.812817 41 H 6.505540 4.498513 2.585327 2.240093 3.916335 42 H 8.755657 4.498948 2.583950 5.964110 5.901748 43 H 7.252861 2.556210 4.497958 5.741224 5.043767 44 H 3.699602 2.319879 6.397016 3.345311 2.052569 45 H 3.617260 3.891601 6.706830 2.576927 2.053896 46 H 4.227881 4.804227 5.416271 2.555832 5.204297 47 H 3.541584 4.577817 6.406878 3.897639 5.934006 48 H 4.647254 3.726989 4.682563 3.260525 5.183353 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829466 6.676388 0.000000 9 N 9.783024 11.997323 7.608335 0.000000 10 C 1.318605 1.356241 6.131510 10.833392 0.000000 11 C 2.202429 1.316531 5.757201 11.721584 2.080961 12 C 2.436012 3.585712 3.288440 9.918964 3.463417 13 C 3.210075 4.413986 2.959543 9.974468 4.227995 14 C 4.647669 5.820193 2.465137 10.012343 5.717903 15 C 5.698793 6.886922 3.135370 10.288289 6.730766 16 C 4.958166 6.459730 1.300751 8.866554 6.177218 17 C 6.433801 8.090410 2.300817 7.744263 7.690893 18 C 5.710545 7.604177 1.376173 6.844784 7.016944 19 C 8.855301 11.078868 6.466605 1.158954 9.960683 20 C 6.186051 8.270712 2.455428 5.378699 7.481490 21 C 7.164340 9.210751 3.726575 4.819529 8.417012 22 C 7.911236 10.037660 4.865503 3.500823 9.117629 23 C 7.799631 10.017820 5.071411 2.586639 8.976863 24 C 6.909393 9.159880 4.230097 3.503391 8.103335 25 C 6.047745 8.252132 2.851317 4.822609 7.313963 26 C 3.657776 4.167877 4.416633 11.330329 4.285478 27 C 4.038133 4.526791 5.178827 11.552562 4.491619 28 C 5.010394 4.954133 6.520970 12.879329 5.160753 29 C 5.603975 5.081546 7.184858 13.934199 5.624097 30 C 5.332571 4.753884 6.661159 13.758783 5.454182 31 C 4.410889 4.285684 5.338142 12.518367 4.806648 32 H 2.093596 2.144069 6.857730 10.847299 1.077169 33 H 3.225081 2.145468 6.092319 12.480980 3.138945 34 H 3.454154 5.367740 1.993137 8.157961 4.693500 35 H 5.072984 5.879998 3.315347 10.917317 6.017477 36 H 7.319798 8.950320 3.339854 7.701905 8.556253 37 H 7.536408 9.447103 4.069761 5.620791 8.769197 38 H 8.765113 10.843098 5.823337 3.479608 9.938010 39 H 7.111853 9.369800 4.865100 3.484920 8.239543 40 H 5.537803 7.720457 2.495065 5.635459 6.796451 41 H 3.975199 4.881304 4.933999 10.780668 4.541448 42 H 6.516934 5.768622 8.253552 14.943444 6.393026 43 H 6.088010 5.234892 7.413555 14.645073 6.118037 44 H 3.279275 3.905406 3.766927 10.645150 4.105478 45 H 2.600888 4.193049 2.688231 8.939116 3.801593 46 H 5.621121 7.058332 2.928415 9.534928 6.702693 47 H 6.657412 7.844357 3.442921 10.479363 7.722577 48 H 5.897796 6.796858 4.135513 11.231557 6.774523 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429394 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862126 3.896598 2.549210 1.529013 0.000000 16 C 5.368086 2.891591 2.505241 1.499284 2.477732 17 C 7.059154 4.642809 4.775065 3.904005 4.685374 18 C 6.701577 4.261756 4.243118 3.657463 4.328553 19 C 10.729685 8.843167 8.893765 8.885358 9.193344 20 C 7.539979 5.241867 5.256240 4.914148 5.440371 21 C 8.506276 6.291220 6.504414 6.129366 6.731574 22 C 9.463034 7.367349 7.566664 7.320515 7.834356 23 C 9.560949 7.552881 7.595346 7.511084 7.870366 24 C 8.713056 6.706181 6.560964 6.562504 6.804658 25 C 7.668905 5.507068 5.307308 5.204428 5.503991 26 C 3.275485 2.527000 1.516899 2.515761 3.005632 27 C 3.988698 3.631447 2.524607 3.556884 3.573073 28 C 4.571998 4.768039 3.792937 4.697690 4.577409 29 C 4.599149 5.104599 4.333169 5.071150 5.083526 30 C 3.985566 4.385388 3.832051 4.404260 4.703195 31 C 3.273613 3.084384 2.547411 3.131200 3.707732 32 H 3.120547 4.448940 5.126406 6.639667 7.570840 33 H 1.077347 2.826903 3.682241 4.707014 5.885193 34 H 4.664418 2.621652 1.920091 2.500075 3.033642 35 H 4.646706 2.757424 2.158268 1.090012 2.154976 36 H 7.928164 5.584974 5.825530 4.937371 5.690487 37 H 8.663954 6.452998 6.799776 6.301027 7.018440 38 H 10.278382 8.231768 8.528928 8.252391 8.813446 39 H 9.030800 7.163040 6.898074 7.032283 7.137678 40 H 7.144225 5.017021 4.583696 4.572017 4.725215 41 H 4.483883 3.885451 2.719273 3.784176 3.663073 42 H 5.422492 6.151553 5.412470 6.114832 6.040421 43 H 4.452471 5.044192 4.676144 5.091803 5.453719 44 H 2.650118 1.086790 2.180974 2.666818 4.136522 45 H 3.277790 1.087552 2.157061 2.841490 4.207089 46 H 6.166489 4.169160 2.767307 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236034 2.803509 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520992 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757795 2.478376 3.711030 1.397696 26 C 3.835235 6.192374 5.727608 10.276221 6.743218 27 C 4.831425 7.193716 6.540885 10.560139 7.378064 28 C 6.074132 8.471117 7.884680 11.904866 8.754087 29 C 6.521384 8.909120 8.511747 12.921319 9.526838 30 C 5.825330 8.127926 7.909870 12.698408 9.050879 31 C 4.495996 6.775065 6.558804 11.439573 7.717107 32 H 7.044154 8.467612 7.696339 10.057627 7.993638 33 H 5.482367 7.202617 7.028140 11.452204 8.019020 34 H 2.496695 4.242046 3.231395 7.103542 3.825666 35 H 2.116862 4.256750 4.325283 9.776741 5.690561 36 H 3.480043 1.076064 2.205937 6.596152 2.931926 37 H 4.821533 2.724498 2.720695 4.572130 2.154555 38 H 6.850715 5.055125 4.635665 2.665218 3.396874 39 H 6.158580 5.872347 4.619220 2.667327 3.396753 40 H 3.755208 4.025696 2.674449 4.583196 2.142991 41 H 4.854058 7.113347 6.283589 9.830528 6.939744 42 H 7.578836 9.968886 9.583962 13.944741 10.595660 43 H 6.468630 8.673093 8.597229 13.567637 9.808982 44 H 3.048898 4.665105 4.601961 9.545473 5.747040 45 H 2.623875 3.921951 3.447467 7.860605 4.309546 46 H 2.745585 4.788909 4.146487 8.476564 5.019921 47 H 2.700004 4.528851 4.396394 9.376439 5.559540 48 H 3.427346 5.715001 5.377456 10.154003 6.477989 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012769 9.055337 9.014341 7.910068 6.698299 27 C 8.711415 9.628086 9.391608 8.171429 7.077107 28 C 10.088298 11.009965 10.756320 9.517847 8.443352 29 C 10.818254 11.836989 11.712189 10.533790 9.381847 30 C 10.271387 11.383827 11.419652 10.339550 9.106182 31 C 8.914023 10.045518 10.136038 9.105281 7.844625 32 H 8.885784 9.449474 9.194985 8.331429 7.694820 33 H 8.971389 10.023961 10.224425 9.401964 8.275195 34 H 5.160341 6.037528 5.860440 4.727907 3.549569 35 H 6.797831 8.060860 8.379136 7.515104 6.143216 36 H 2.914580 4.237210 5.264651 5.281285 4.286547 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296106 9.100716 8.731248 7.454502 6.457847 42 H 11.893291 12.903481 12.753138 11.555287 10.422623 43 H 10.977770 12.140540 12.261854 11.232150 9.968872 44 H 6.694154 7.868484 8.214069 7.466113 6.219137 45 H 5.285876 6.338302 6.570790 5.815866 4.650934 46 H 6.373845 7.347604 7.216183 6.057986 4.837732 47 H 6.757776 7.899559 8.039782 7.069616 5.768695 48 H 7.786297 8.873257 8.855644 7.735891 6.465812 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174647 5.174356 5.768869 6.330468 6.324740 33 H 3.350726 4.241743 4.665078 4.385960 3.517352 34 H 3.182781 3.590573 4.972493 5.854397 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032102 36 H 7.235575 8.262391 9.532872 9.935542 9.105920 37 H 8.310919 9.147163 10.505856 11.120012 10.450232 38 H 10.030579 10.650321 12.032888 12.827336 12.325733 39 H 8.136498 8.216103 9.514997 10.625645 10.571206 40 H 5.880850 6.139348 7.486934 8.480726 8.301528 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224166 4.252791 45 H 3.444676 4.433486 5.669944 6.125345 5.452815 46 H 3.359562 3.615935 4.721671 5.487555 5.324589 47 H 3.997810 4.616200 5.527934 5.915378 5.449041 48 H 2.664454 3.042319 3.799658 4.217367 3.951505 31 32 33 34 35 31 C 0.000000 32 H 5.771083 0.000000 33 H 2.903741 4.150578 0.000000 34 H 4.417716 5.335161 5.210189 0.000000 35 H 2.797454 7.017061 4.408724 3.506185 0.000000 36 H 7.756710 9.312435 8.044111 5.277432 5.197338 37 H 9.075167 9.309759 9.029009 5.700653 6.818903 38 H 10.973173 10.250763 10.820499 7.063407 8.932386 39 H 9.408843 8.362933 9.784401 4.992148 8.045139 40 H 7.096863 7.194300 7.758589 2.737973 5.590527 41 H 3.357738 5.078036 4.935896 3.150636 4.414765 42 H 3.376615 7.020129 5.159040 6.903255 5.942123 43 H 2.128750 7.008781 3.760234 6.533407 4.522531 44 H 2.962870 5.150191 2.558237 3.528484 2.456106 45 H 4.131932 4.666067 3.717802 2.380900 3.252342 46 H 4.351807 7.433070 6.367151 2.574649 3.053682 47 H 4.501208 8.585477 6.689739 3.864953 2.512797 48 H 3.200023 7.614915 5.754153 3.670511 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278108 0.000000 38 H 4.692978 2.452541 0.000000 39 H 6.294784 4.942075 4.287950 0.000000 40 H 4.757100 4.283378 4.941616 2.468956 0.000000 41 H 8.186640 8.843677 10.146944 7.394879 5.468629 42 H 10.990614 12.198395 13.898509 11.608702 9.502217 43 H 9.597981 11.071229 13.048311 11.517964 9.210513 44 H 5.527597 6.688008 8.668012 8.014730 5.811946 45 H 4.821146 5.458671 7.180101 6.351146 4.310379 46 H 5.805932 6.817172 8.371362 6.278905 3.955883 47 H 5.431204 6.953943 8.829545 7.477530 5.104146 48 H 6.719111 8.079161 9.864359 7.988260 5.618639 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475076 7.182255 6.118876 1.768489 0.000000 46 H 3.380053 6.439952 6.187640 4.649094 4.322116 47 H 4.729273 6.819611 6.074926 4.773349 4.901178 48 H 3.322479 5.107256 4.707013 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673437001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275150842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 1662. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000001475 0.000000001 2 9 0.000001293 0.000001664 0.000000680 3 9 0.000000414 0.000000314 0.000000126 4 8 0.000000068 -0.000000448 0.000000063 5 7 0.000001110 0.000000068 0.000001145 6 7 0.000001640 -0.000001274 0.000000286 7 7 0.000002463 -0.000000490 0.000001699 8 7 -0.000000761 0.000000314 -0.000000418 9 7 -0.000002487 -0.000003302 -0.000001197 10 6 0.000001871 -0.000001129 0.000000689 11 6 0.000002098 -0.000000663 0.000000458 12 6 0.000001018 0.000000034 0.000000503 13 6 0.000000126 0.000000650 0.000000217 14 6 0.000000124 0.000001178 -0.000000096 15 6 -0.000000876 0.000001357 -0.000000278 16 6 -0.000000193 0.000000620 -0.000000106 17 6 -0.000000751 0.000000648 -0.000000388 18 6 -0.000000847 0.000000058 -0.000000243 19 6 -0.000002139 -0.000002754 -0.000001037 20 6 -0.000001140 -0.000000651 -0.000000513 21 6 -0.000001131 -0.000000929 -0.000000474 22 6 -0.000001401 -0.000001569 -0.000000862 23 6 -0.000001763 -0.000002100 -0.000000735 24 6 -0.000001874 -0.000001848 -0.000000706 25 6 -0.000001278 -0.000001257 -0.000000666 26 6 0.000000706 0.000000696 0.000000233 27 6 0.000000492 0.000000258 0.000000172 28 6 0.000000384 0.000000832 0.000000304 29 6 0.000001253 0.000001220 0.000000429 30 6 0.000001337 0.000001594 0.000000662 31 6 0.000000929 0.000001567 0.000000422 32 1 0.000001986 -0.000001847 0.000000971 33 1 0.000002252 0.000000651 0.000000985 34 1 -0.000000347 -0.000000212 -0.000000225 35 1 0.000000176 0.000001681 0.000000100 36 1 -0.000000659 0.000000727 -0.000000318 37 1 -0.000000960 -0.000000463 -0.000000438 38 1 -0.000001534 -0.000001697 -0.000000724 39 1 -0.000001978 -0.000002269 -0.000000923 40 1 -0.000001399 -0.000001040 -0.000000685 41 1 -0.000000043 -0.000000017 0.000000004 42 1 0.000001264 0.000001479 0.000000616 43 1 0.000001672 0.000002122 0.000000816 44 1 0.000001113 0.000000762 0.000000455 45 1 0.000000712 -0.000000137 0.000000382 46 1 -0.000001073 0.000000820 -0.000000522 47 1 -0.000001067 0.000001787 -0.000000521 48 1 -0.000000544 0.000001523 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000069 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= -4.37D-11 DEPred=-1.01D-11 R= 4.34D+00 Trust test= 4.34D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00152 0.00280 0.00314 0.00406 0.00670 Eigenvalues --- 0.00858 0.01117 0.01328 0.01687 0.01753 Eigenvalues --- 0.01833 0.01864 0.01930 0.02111 0.02122 Eigenvalues --- 0.02182 0.02191 0.02216 0.02227 0.02228 Eigenvalues --- 0.02249 0.02255 0.02260 0.02270 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02328 0.02398 Eigenvalues --- 0.02455 0.02569 0.02623 0.03726 0.04578 Eigenvalues --- 0.04828 0.05009 0.05394 0.05491 0.05629 Eigenvalues --- 0.05706 0.05972 0.06443 0.06724 0.07218 Eigenvalues --- 0.07476 0.08170 0.08226 0.09504 0.12785 Eigenvalues --- 0.15422 0.15724 0.15892 0.15969 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16058 0.16346 0.16579 0.17118 Eigenvalues --- 0.19100 0.19744 0.20546 0.22040 0.22259 Eigenvalues --- 0.22709 0.22953 0.23188 0.23707 0.24153 Eigenvalues --- 0.24292 0.24604 0.24833 0.24994 0.25015 Eigenvalues --- 0.25333 0.25588 0.25893 0.25987 0.26663 Eigenvalues --- 0.29393 0.29758 0.30759 0.30859 0.31963 Eigenvalues --- 0.33488 0.34546 0.34607 0.34995 0.35040 Eigenvalues --- 0.35101 0.35160 0.35395 0.35844 0.35950 Eigenvalues --- 0.35984 0.36000 0.36013 0.36039 0.36185 Eigenvalues --- 0.36428 0.36464 0.36544 0.37033 0.38449 Eigenvalues --- 0.39182 0.40222 0.41497 0.42279 0.42913 Eigenvalues --- 0.43488 0.44267 0.46113 0.46459 0.47205 Eigenvalues --- 0.47263 0.47519 0.47844 0.47927 0.48400 Eigenvalues --- 0.48887 0.50021 0.50694 0.52338 0.52854 Eigenvalues --- 0.53373 0.53776 0.54712 0.56173 0.60615 Eigenvalues --- 0.64828 0.68948 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.78063608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52048202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91646 A31 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 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0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.841026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900713 8.092307 6.695096 2 9 0 -1.721956 11.017692 3.033562 3 9 0 2.311699 9.208298 -0.085578 4 8 0 1.182240 8.320724 4.471594 5 7 0 1.081362 11.279538 4.988732 6 7 0 2.355777 11.068406 5.374972 7 7 0 2.181662 13.006250 4.224102 8 7 0 -0.474760 7.323542 6.509803 9 7 0 3.565048 4.010516 12.040678 10 6 0 2.971494 12.130647 4.894083 11 6 0 0.999548 12.431916 4.301577 12 6 0 0.044955 10.310219 5.235652 13 6 0 0.064276 9.133272 4.230942 14 6 0 -1.252576 8.310130 4.388825 15 6 0 -1.247063 7.079939 3.480815 16 6 0 -1.420924 7.886510 5.817132 17 6 0 -2.169429 7.369985 8.065341 18 6 0 -0.874229 7.027270 7.792963 19 6 0 2.814055 4.523556 11.322365 20 6 0 0.071309 6.388393 8.713535 21 6 0 -0.192515 6.308676 10.084397 22 6 0 0.700529 5.696770 10.942116 23 6 0 1.887079 5.154635 10.438769 24 6 0 2.164341 5.234287 9.071815 25 6 0 1.261839 5.845868 8.221743 26 6 0 0.183832 9.635116 2.804464 27 6 0 1.217027 9.191716 1.985637 28 6 0 1.306622 9.651821 0.684951 29 6 0 0.400641 10.547858 0.149011 30 6 0 -0.631538 11.001399 0.958243 31 6 0 -0.717793 10.539223 2.255856 32 1 0 4.028114 12.282194 5.038589 33 1 0 0.071149 12.800424 3.897901 34 1 0 1.026359 7.880758 5.322892 35 1 0 -2.084112 8.960730 4.117915 36 1 0 -2.727417 7.222487 8.973530 37 1 0 -1.096331 6.741566 10.489483 38 1 0 0.491500 5.641269 12.000478 39 1 0 3.081828 4.815538 8.684624 40 1 0 1.469342 5.902855 7.163643 41 1 0 1.944204 8.496040 2.372380 42 1 0 0.507754 10.883007 -0.871664 43 1 0 -1.364389 11.708299 0.598522 44 1 0 -0.909895 10.827890 5.198364 45 1 0 0.190810 9.913835 6.237837 46 1 0 -0.389434 6.452570 3.715208 47 1 0 -2.156645 6.498600 3.621124 48 1 0 -1.184037 7.378470 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832615 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654744 4.216151 4.778209 0.000000 5 N 5.378387 3.427805 5.617151 3.005360 0.000000 6 N 6.183089 4.702412 5.768843 3.121385 1.348292 7 N 7.488871 4.539822 5.745841 4.797318 2.185601 8 N 2.551585 5.223647 7.403763 2.809682 4.514984 9 N 9.329649 12.577005 13.252694 9.030321 10.427719 10 C 7.350827 5.169979 5.811409 4.230301 2.075077 11 C 6.306598 3.318806 5.600052 4.118761 1.344192 12 C 3.965611 2.910617 5.887940 2.415635 1.440378 13 C 3.993347 2.859263 4.867123 1.402850 2.493024 14 C 2.843007 3.063976 5.790599 2.436245 3.824205 15 C 3.753804 3.991423 5.469356 2.902189 5.033091 16 C 1.732902 4.200378 7.107853 2.962343 4.296547 17 C 1.712921 6.230954 9.481423 5.005258 5.942876 18 C 2.538948 6.268493 8.773735 4.115043 5.456174 19 C 8.173505 11.465315 12.342622 8.000898 9.421275 20 C 3.976221 7.543759 9.507660 4.791882 6.230383 21 C 4.690740 8.615584 10.867717 6.118974 7.231738 22 C 6.061743 9.834931 11.684893 6.998917 8.170381 23 C 6.750405 10.111264 11.286025 6.791766 8.238114 24 C 6.282663 9.220172 9.983603 5.626069 7.374922 25 C 4.970310 7.909995 9.023287 4.493870 6.325322 26 C 5.199201 2.365593 3.614185 2.346011 2.877622 27 C 6.351652 3.615239 2.342758 2.634354 3.660052 28 C 7.500373 4.068644 1.341867 4.015714 4.606814 29 C 7.731746 3.612035 2.345549 4.925012 4.941825 30 C 6.820810 2.344404 3.601030 4.776970 4.388192 31 C 5.519003 1.357241 4.053578 3.666246 3.354644 32 H 8.264854 6.219518 6.217074 4.910573 3.113061 33 H 6.230780 2.672160 5.813049 4.650952 2.126860 34 H 4.165285 4.757586 5.715418 0.970864 3.415611 35 H 2.839517 2.353311 6.087183 3.347201 4.019381 36 H 2.444970 7.120235 10.554789 6.062917 6.844347 37 H 4.413352 8.617854 11.381183 6.625753 7.456125 38 H 6.757350 10.686949 12.732225 8.021265 9.016795 39 H 7.105367 9.668379 9.838998 5.800378 7.710044 40 H 4.910257 7.307771 8.011662 3.629827 5.812873 41 H 6.505544 4.498513 2.585327 2.240095 3.916332 42 H 8.755655 4.498948 2.583950 5.964111 5.901737 43 H 7.252854 2.556210 4.497958 5.741225 5.043756 44 H 3.699591 2.319878 6.397014 3.345311 2.052569 45 H 3.617259 3.891600 6.706827 2.576927 2.053897 46 H 4.227883 4.804227 5.416283 2.555831 5.204298 47 H 3.541588 4.577814 6.406887 3.897638 5.934005 48 H 4.647255 3.726989 4.682571 3.260523 5.183351 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829471 6.676390 0.000000 9 N 9.783035 11.997327 7.608335 0.000000 10 C 1.318605 1.356241 6.131515 10.833405 0.000000 11 C 2.202429 1.316531 5.757199 11.721581 2.080961 12 C 2.436012 3.585712 3.288435 9.918956 3.463417 13 C 3.210067 4.413993 2.959542 9.974467 4.227994 14 C 4.647665 5.820195 2.465137 10.012344 5.717902 15 C 5.698786 6.886929 3.135373 10.288295 6.730765 16 C 4.958169 6.459729 1.300751 8.866554 6.177221 17 C 6.433809 8.090401 2.300817 7.744261 7.690896 18 C 5.710552 7.604173 1.376173 6.844783 7.016948 19 C 8.855313 11.078870 6.466605 1.158954 9.960694 20 C 6.186059 8.270709 2.455428 5.378698 7.481496 21 C 7.164321 9.210715 3.726572 4.819529 8.416986 22 C 7.911221 10.037628 4.865500 3.500823 9.117608 23 C 7.799641 10.017820 5.071411 2.586639 8.976873 24 C 6.909432 9.159915 4.230100 3.503390 8.103378 25 C 6.047785 8.252168 2.851322 4.822608 7.314006 26 C 3.657756 4.167882 4.416634 11.330331 4.285469 27 C 4.038107 4.526800 5.178831 11.552570 4.491606 28 C 5.010364 4.954138 6.520975 12.879339 5.160734 29 C 5.603945 5.081544 7.184860 13.934204 5.624074 30 C 5.332545 4.753878 6.661158 13.758784 5.454161 31 C 4.410868 4.285681 5.338140 12.518366 4.806632 32 H 2.093596 2.144069 6.857738 10.847319 1.077169 33 H 3.225081 2.145469 6.092313 12.480970 3.138945 34 H 3.454153 5.367750 1.993140 8.157963 4.693505 35 H 5.072979 5.879995 3.315347 10.917317 6.017472 36 H 7.319807 8.950309 3.339854 7.701901 8.556256 37 H 7.536366 9.447036 4.069754 5.620791 8.769145 38 H 8.765083 10.843045 5.823333 3.479608 9.937971 39 H 7.111913 9.369862 4.865105 3.484919 8.239612 40 H 5.537873 7.720526 2.495074 5.635459 6.796526 41 H 3.975176 4.881317 4.934005 10.780680 4.541440 42 H 6.516903 5.768619 8.253555 14.943451 6.393000 43 H 6.087986 5.234881 7.413553 14.645072 6.118014 44 H 3.279277 3.905402 3.766917 10.645137 4.105478 45 H 2.600895 4.193048 2.688227 8.939106 3.801597 46 H 5.621116 7.058344 2.928418 9.534936 6.702696 47 H 6.657407 7.844361 3.442925 10.479371 7.722577 48 H 5.897784 6.796865 4.135515 11.231563 6.774519 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697744 2.530032 1.560958 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368082 2.891589 2.505240 1.499285 2.477733 17 C 7.059142 4.642802 4.775063 3.904006 4.685377 18 C 6.701569 4.261748 4.243116 3.657463 4.328557 19 C 10.729681 8.843159 8.893764 8.885359 9.193350 20 C 7.539972 5.241859 5.256238 4.914149 5.440376 21 C 8.506238 6.291189 6.504399 6.129362 6.731583 22 C 9.463000 7.367322 7.566652 7.320512 7.834366 23 C 9.560945 7.552873 7.595345 7.511085 7.870372 24 C 8.713081 6.706194 6.560976 6.562509 6.804659 25 C 7.668933 5.507084 5.307322 5.204433 5.503991 26 C 3.275490 2.526999 1.516899 2.515762 3.005635 27 C 3.988706 3.631445 2.524608 3.556887 3.573080 28 C 4.572003 4.768036 3.792937 4.697692 4.577416 29 C 4.599149 5.104596 4.333170 5.071151 5.083533 30 C 3.985562 4.385385 3.832051 4.404260 4.703200 31 C 3.273611 3.084382 2.547410 3.131199 3.707735 32 H 3.120547 4.448940 5.126404 6.639666 7.570839 33 H 1.077347 2.826903 3.682250 4.707015 5.885200 34 H 4.664424 2.621650 1.920091 2.500077 3.033645 35 H 4.646701 2.757424 2.158268 1.090012 2.154976 36 H 7.928150 5.584968 5.825529 4.937372 5.690490 37 H 8.663889 6.452950 6.799749 6.301018 7.018450 38 H 10.278331 8.231729 8.528909 8.252386 8.813457 39 H 9.030847 7.163066 6.898095 7.032291 7.137677 40 H 7.144283 5.017060 4.583725 4.572026 4.725210 41 H 4.483894 3.885449 2.719273 3.784180 3.663080 42 H 5.422490 6.151550 5.412470 6.114834 6.040428 43 H 4.452464 5.044189 4.676144 5.091802 5.453723 44 H 2.650114 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169160 2.767308 2.156224 1.088145 47 H 6.754911 4.688516 3.499409 2.165259 1.088569 48 H 5.812571 4.236034 2.803509 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598900 5.685833 0.000000 20 C 3.586121 2.530728 1.466171 4.219748 0.000000 21 C 4.712547 3.018469 2.496353 3.709270 1.398292 22 C 5.963304 4.394559 3.763942 2.447042 2.416782 23 C 6.305994 5.195786 4.258153 1.427686 2.792062 24 C 5.520994 4.935156 3.752753 2.447905 2.416839 25 C 4.140483 3.757792 2.478376 3.711029 1.397696 26 C 3.835235 6.192373 5.727607 10.276223 6.743218 27 C 4.831428 7.193718 6.540888 10.560147 7.378069 28 C 6.074134 8.471120 7.884683 11.904875 8.754092 29 C 6.521385 8.909120 8.511747 12.921324 9.526840 30 C 5.825329 8.127922 7.909867 12.698408 9.050877 31 C 4.495994 6.775060 6.558799 11.439571 7.717104 32 H 7.044159 8.467618 7.696348 10.057646 7.993649 33 H 5.482360 7.202597 7.028126 11.452193 8.019006 34 H 2.496698 4.242049 3.231398 7.103544 3.825668 35 H 2.116862 4.256750 4.325282 9.776741 5.690561 36 H 3.480043 1.076064 2.205936 6.596148 2.931924 37 H 4.821527 2.724503 2.720693 4.572131 2.154554 38 H 6.850711 5.055127 4.635665 2.665218 3.396874 39 H 6.158584 5.872343 4.619220 2.667327 3.396753 40 H 3.755213 4.025691 2.674449 4.583196 2.142991 41 H 4.854063 7.113352 6.283596 9.830539 6.939752 42 H 7.578837 9.968885 9.583963 13.944747 10.595662 43 H 6.468628 8.673087 8.597225 13.567635 9.808978 44 H 3.048891 4.665092 4.601948 9.545460 5.747027 45 H 2.623876 3.921947 3.447460 7.860594 4.309536 46 H 2.745585 4.788913 4.146492 8.476572 5.019928 47 H 2.700006 4.528856 4.396399 9.376448 5.559548 48 H 3.427347 5.715004 5.377459 10.154009 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012756 9.055326 9.014342 7.910082 6.698314 27 C 8.711408 9.628081 9.391615 8.171449 7.077127 28 C 10.088291 11.009961 10.756328 9.517867 8.443372 29 C 10.818243 11.836981 11.712193 10.533808 9.381864 30 C 10.271371 11.383814 11.419652 10.339563 9.106196 31 C 8.914006 10.045502 10.136035 9.105292 7.844637 32 H 8.885764 9.449459 9.195003 8.331480 7.694870 33 H 8.971345 10.023920 10.224414 9.401982 8.275215 34 H 5.160332 6.037521 5.860442 4.727921 3.549587 35 H 6.797826 8.060855 8.379135 7.515109 6.143221 36 H 2.914585 4.237212 5.264647 5.281278 4.286540 37 H 1.080912 2.127247 3.379594 3.861820 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296104 9.100716 8.731259 7.454524 6.457870 42 H 11.893281 12.903473 12.753143 11.555306 10.422641 43 H 10.977751 12.140523 12.261852 11.232162 9.968885 44 H 6.694119 7.868453 8.214056 7.466120 6.219147 45 H 5.285842 6.338272 6.570779 5.815877 4.650950 46 H 6.373857 7.347616 7.216191 6.057988 4.837732 47 H 6.757794 7.899576 8.039790 7.069614 5.768691 48 H 7.786304 8.873264 8.855650 7.735894 6.465814 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174634 5.174338 5.768843 6.330439 6.324715 33 H 3.350742 4.241763 4.665098 4.385977 3.517364 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936684 4.874416 4.944206 4.032100 36 H 7.235573 8.262393 9.532874 9.935541 9.105916 37 H 8.310894 9.147144 10.505837 11.119988 10.450203 38 H 10.030561 10.650310 12.032877 12.827320 12.325711 39 H 8.136522 8.216133 9.515029 10.625674 10.571231 40 H 5.880880 6.139383 7.486968 8.480757 8.301556 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889586 4.185985 5.164009 5.224164 4.252789 45 H 3.444675 4.433484 5.669942 6.125342 5.452813 46 H 3.359566 3.615944 4.721681 5.487564 5.324595 47 H 3.997812 4.616206 5.527941 5.915384 5.449044 48 H 2.664457 3.042325 3.799665 4.217375 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771065 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335166 5.210195 0.000000 35 H 2.797451 7.017056 4.408719 3.506186 0.000000 36 H 7.756705 9.312443 8.044088 5.277435 5.197338 37 H 9.075137 9.309712 9.028937 5.700635 6.818891 38 H 10.973149 10.250728 10.820441 7.063395 8.932379 39 H 9.408866 8.363012 9.784441 4.992170 8.045147 40 H 7.096890 7.194382 7.758638 2.738010 5.590537 41 H 3.357738 5.078023 4.935916 3.150640 4.414766 42 H 3.376615 7.020096 5.159056 6.903258 5.942122 43 H 2.128750 7.008754 3.760240 6.533408 4.522528 44 H 2.962868 5.150190 2.558230 3.528481 2.456103 45 H 4.131930 4.666071 3.717797 2.380897 3.252345 46 H 4.351811 7.433073 6.367162 2.574652 3.053682 47 H 4.501209 8.585477 6.689742 3.864957 2.512797 48 H 3.200026 7.614908 5.754165 3.670512 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278123 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294775 4.942075 4.287950 0.000000 40 H 4.757090 4.283378 4.941617 2.468957 0.000000 41 H 8.186645 8.843664 10.146938 7.394911 5.468666 42 H 10.990613 12.198371 13.898493 11.608732 9.502248 43 H 9.597974 11.071196 13.048286 11.517987 9.210539 44 H 5.527584 6.687954 8.667969 8.014751 5.811976 45 H 4.821143 5.458618 7.180060 6.351171 4.310420 46 H 5.805935 6.817186 8.371377 6.278904 3.955874 47 H 5.431210 6.953967 8.829567 7.477521 5.104130 48 H 6.719114 8.079168 9.864368 7.988262 5.618637 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644307 6.233619 4.705341 0.000000 45 H 4.475075 7.182252 6.118874 1.768489 0.000000 46 H 3.380062 6.439961 6.187645 4.649091 4.322117 47 H 4.729280 6.819618 6.074928 4.773345 4.901180 48 H 3.322483 5.107264 4.707019 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675830180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277543981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000035 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2796 1516. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000359 0.000001381 -0.000000065 2 9 0.000001366 0.000001735 0.000000577 3 9 0.000000472 0.000000282 0.000000073 4 8 0.000000058 -0.000000412 -0.000000019 5 7 0.000001256 -0.000000342 0.000000075 6 7 0.000001351 -0.000000801 0.000001143 7 7 0.000002684 -0.000001061 0.000000582 8 7 -0.000000863 0.000000261 -0.000000466 9 7 -0.000002492 -0.000003292 -0.000001204 10 6 0.000001984 -0.000001001 0.000000842 11 6 0.000001677 -0.000000099 0.000001944 12 6 0.000001080 0.000000015 0.000000253 13 6 -0.000000192 0.000000777 0.000000106 14 6 0.000000147 0.000001151 -0.000000141 15 6 -0.000000849 0.000001393 -0.000000242 16 6 -0.000000044 0.000000675 0.000000012 17 6 -0.000000647 0.000000722 -0.000000323 18 6 -0.000000697 0.000000033 -0.000000331 19 6 -0.000001923 -0.000002914 -0.000000840 20 6 -0.000001144 -0.000000678 -0.000000569 21 6 -0.000001158 -0.000000872 -0.000000620 22 6 -0.000001634 -0.000001522 -0.000000793 23 6 -0.000001783 -0.000002076 -0.000000750 24 6 -0.000001845 -0.000001753 -0.000000955 25 6 -0.000001441 -0.000001184 -0.000000694 26 6 0.000000744 0.000000614 0.000000207 27 6 0.000000326 0.000000318 0.000000364 28 6 0.000000341 0.000000847 0.000000323 29 6 0.000001255 0.000001224 0.000000416 30 6 0.000001281 0.000001590 0.000000804 31 6 0.000001020 0.000001410 0.000000419 32 1 0.000002037 -0.000001869 0.000000926 33 1 0.000002342 0.000000667 0.000001065 34 1 -0.000000315 -0.000000320 -0.000000214 35 1 0.000000192 0.000001579 0.000000138 36 1 -0.000000698 0.000000722 -0.000000284 37 1 -0.000000980 -0.000000516 -0.000000428 38 1 -0.000001550 -0.000001744 -0.000000673 39 1 -0.000001908 -0.000002263 -0.000000920 40 1 -0.000001374 -0.000001006 -0.000000631 41 1 -0.000000015 -0.000000051 0.000000011 42 1 0.000001264 0.000001481 0.000000597 43 1 0.000001671 0.000002130 0.000000795 44 1 0.000001271 0.000000752 0.000000546 45 1 0.000000791 -0.000000094 0.000000308 46 1 -0.000001091 0.000000819 -0.000000526 47 1 -0.000001065 0.000001778 -0.000000526 48 1 -0.000000539 0.000001514 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000088 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= 5.00D-11 DEPred=-1.84D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00188 0.00318 0.00375 0.00683 Eigenvalues --- 0.00863 0.01122 0.01334 0.01688 0.01738 Eigenvalues --- 0.01830 0.01863 0.01929 0.02112 0.02122 Eigenvalues --- 0.02182 0.02190 0.02215 0.02227 0.02227 Eigenvalues --- 0.02249 0.02255 0.02260 0.02268 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02329 0.02397 Eigenvalues --- 0.02511 0.02608 0.02759 0.03732 0.04572 Eigenvalues --- 0.04905 0.05004 0.05396 0.05478 0.05628 Eigenvalues --- 0.05703 0.05974 0.06451 0.06733 0.07118 Eigenvalues --- 0.07526 0.08175 0.08261 0.09511 0.12785 Eigenvalues --- 0.15416 0.15735 0.15887 0.15972 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16024 0.16045 0.16381 0.16592 0.17112 Eigenvalues --- 0.19117 0.19708 0.20635 0.22041 0.22241 Eigenvalues --- 0.22709 0.22957 0.23154 0.23720 0.24126 Eigenvalues --- 0.24291 0.24602 0.24837 0.24995 0.25007 Eigenvalues --- 0.25349 0.25589 0.25899 0.26005 0.26758 Eigenvalues --- 0.29418 0.29780 0.30584 0.30896 0.32033 Eigenvalues --- 0.33495 0.34565 0.34614 0.34993 0.35037 Eigenvalues --- 0.35107 0.35163 0.35396 0.35843 0.35950 Eigenvalues --- 0.35986 0.36001 0.36013 0.36032 0.36187 Eigenvalues --- 0.36435 0.36458 0.36557 0.37041 0.38360 Eigenvalues --- 0.39094 0.40323 0.41512 0.42325 0.42908 Eigenvalues --- 0.43462 0.44211 0.46109 0.46414 0.47088 Eigenvalues --- 0.47250 0.47548 0.47914 0.47938 0.48423 Eigenvalues --- 0.48875 0.50082 0.50860 0.52405 0.52837 Eigenvalues --- 0.53347 0.53847 0.54772 0.56127 0.60659 Eigenvalues --- 0.64861 0.68888 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.53959209D-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= 1.66851306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A21 1.91673 -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 0.000382 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.425652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900732 8.092281 6.695093 2 9 0 -1.721942 11.017718 3.033570 3 9 0 2.311670 9.208259 -0.085589 4 8 0 1.182228 8.320714 4.471589 5 7 0 1.081388 11.279529 4.988727 6 7 0 2.355801 11.068383 5.374967 7 7 0 2.181710 13.006219 4.224079 8 7 0 -0.474764 7.323560 6.509812 9 7 0 3.565070 4.010559 12.040684 10 6 0 2.971532 12.130611 4.894065 11 6 0 0.999586 12.431908 4.301573 12 6 0 0.044970 10.310223 5.235653 13 6 0 0.064272 9.133274 4.230944 14 6 0 -1.252587 8.310146 4.388834 15 6 0 -1.247093 7.079958 3.480820 16 6 0 -1.420931 7.886521 5.817140 17 6 0 -2.169447 7.369958 8.065336 18 6 0 -0.874238 7.027266 7.792966 19 6 0 2.814071 4.523589 11.322370 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192569 6.308580 10.084385 22 6 0 0.700481 5.696683 10.942105 23 6 0 1.887088 5.154656 10.438773 24 6 0 2.164398 5.234405 9.071835 25 6 0 1.261889 5.845976 8.221763 26 6 0 0.183826 9.635115 2.804464 27 6 0 1.217009 9.191699 1.985632 28 6 0 1.306603 9.651799 0.684944 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631536 11.001404 0.958244 31 6 0 -0.717790 10.539232 2.255859 32 1 0 4.028155 12.282142 5.038563 33 1 0 0.071190 12.800427 3.897901 34 1 0 1.026349 7.880754 5.322890 35 1 0 -2.084119 8.960755 4.117932 36 1 0 -2.727440 7.222448 8.973520 37 1 0 -1.096431 6.741381 10.489462 38 1 0 0.491412 5.641106 12.000455 39 1 0 3.081928 4.815741 8.684656 40 1 0 1.469431 5.903035 7.163675 41 1 0 1.944179 8.496013 2.372372 42 1 0 0.507743 10.882991 -0.871669 43 1 0 -1.364380 11.708313 0.598526 44 1 0 -0.909874 10.827905 5.198370 45 1 0 0.190826 9.913837 6.237838 46 1 0 -0.389466 6.452583 3.715201 47 1 0 -2.156678 6.498625 3.621137 48 1 0 -1.184078 7.378492 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832647 0.000000 3 F 8.625091 5.410482 0.000000 4 O 4.654752 4.216151 4.778205 0.000000 5 N 5.378431 3.427805 5.617156 3.005359 0.000000 6 N 6.183127 4.702414 5.768855 3.121387 1.348292 7 N 7.488919 4.539817 5.745836 4.797310 2.185601 8 N 2.551584 5.223650 7.403757 2.809678 4.514975 9 N 9.329652 12.576998 13.252683 9.030314 10.427689 10 C 7.350870 5.169977 5.811412 4.230297 2.075077 11 C 6.306646 3.318807 5.600060 4.118760 1.344191 12 C 3.965652 2.910618 5.887942 2.415635 1.440378 13 C 3.993363 2.859264 4.867122 1.402851 2.493024 14 C 2.843005 3.063982 5.790595 2.436244 3.824205 15 C 3.753781 3.991424 5.469345 2.902189 5.033091 16 C 1.732903 4.200389 7.107848 2.962342 4.296554 17 C 1.712920 6.230978 9.481421 5.005265 5.942911 18 C 2.538949 6.268506 8.773732 4.115047 5.456187 19 C 8.173508 11.465310 12.342612 8.000892 9.421249 20 C 3.976222 7.543765 9.507655 4.791883 6.230383 21 C 4.690739 8.615623 10.867738 6.119005 7.231806 22 C 6.061743 9.834961 11.684910 6.998942 8.170432 23 C 6.750407 10.111262 11.286016 6.791762 8.238095 24 C 6.282666 9.220140 9.983568 5.626031 7.374835 25 C 4.970314 7.909963 9.023252 4.493827 6.325235 26 C 5.199214 2.365593 3.614185 2.346010 2.877624 27 C 6.351656 3.615239 2.342758 2.634351 3.660055 28 C 7.500377 4.068644 1.341868 4.015711 4.606818 29 C 7.731756 3.612035 2.345549 4.925010 4.941829 30 C 6.820827 2.344403 3.601030 4.776969 4.388195 31 C 5.519023 1.357241 4.053578 3.666245 3.354646 32 H 8.264896 6.219516 6.217074 4.910567 3.113061 33 H 6.230830 2.672161 5.813056 4.650952 2.126860 34 H 4.165291 4.757587 5.715415 0.970864 3.415605 35 H 2.839518 2.353319 6.087184 3.347200 4.019382 36 H 2.444968 7.120261 10.554787 6.062926 6.844388 37 H 4.413351 8.617926 11.381228 6.625811 7.456257 38 H 6.757349 10.686997 12.732257 8.021305 9.016884 39 H 7.105371 9.668322 9.838939 5.800313 7.709903 40 H 4.910264 7.307709 8.011597 3.629736 5.812715 41 H 6.505543 4.498513 2.585327 2.240092 3.916335 42 H 8.755664 4.498948 2.583951 5.964109 5.901742 43 H 7.252875 2.556210 4.497958 5.741224 5.043759 44 H 3.699640 2.319880 6.397016 3.345311 2.052569 45 H 3.617303 3.891602 6.706828 2.576928 2.053896 46 H 4.227863 4.804225 5.416262 2.555828 5.204295 47 H 3.541548 4.577820 6.406877 3.897636 5.934005 48 H 4.647233 3.726986 4.682564 3.260529 5.183352 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829459 6.676379 0.000000 9 N 9.782995 11.997287 7.608336 0.000000 10 C 1.318605 1.356241 6.131503 10.833360 0.000000 11 C 2.202429 1.316532 5.757191 11.721547 2.080961 12 C 2.436012 3.585712 3.288428 9.918937 3.463417 13 C 3.210069 4.413988 2.959538 9.974459 4.227992 14 C 4.647666 5.820192 2.465139 10.012346 5.717901 15 C 5.698788 6.886922 3.135384 10.288314 6.730762 16 C 4.958173 6.459735 1.300751 8.866555 6.177224 17 C 6.433841 8.090442 2.300817 7.744265 7.690932 18 C 5.710561 7.604186 1.376174 6.844785 7.016958 19 C 8.855278 11.078836 6.466606 1.158954 9.960656 20 C 6.186055 8.270710 2.455428 5.378700 7.481493 21 C 7.164393 9.210795 3.726579 4.819529 8.417066 22 C 7.911274 10.037689 4.865506 3.500823 9.117668 23 C 7.799615 10.017797 5.071412 2.586639 8.976845 24 C 6.909325 9.159810 4.230095 3.503391 8.103263 25 C 6.047680 8.252068 2.851314 4.822609 7.313897 26 C 3.657762 4.167876 4.416631 11.330322 4.285468 27 C 4.038116 4.526793 5.178826 11.552561 4.491607 28 C 5.010374 4.954132 6.520971 12.879328 5.160736 29 C 5.603954 5.081539 7.184858 13.934194 5.624077 30 C 5.332552 4.753874 6.661158 13.758775 5.454163 31 C 4.410873 4.285675 5.338140 12.518358 4.806632 32 H 2.093596 2.144069 6.857725 10.847268 1.077169 33 H 3.225081 2.145469 6.092308 12.480941 3.138945 34 H 3.454147 5.367740 1.993136 8.157957 4.693496 35 H 5.072980 5.879995 3.315346 10.917315 6.017473 36 H 7.319846 8.950360 3.339854 7.701909 8.556301 37 H 7.536505 9.447191 4.069768 5.620789 8.769298 38 H 8.765179 10.843154 5.823341 3.479608 9.938080 39 H 7.111739 9.369689 4.865096 3.484920 8.239423 40 H 5.537684 7.720348 2.495059 5.635458 6.796332 41 H 3.975186 4.881311 4.933999 10.780670 4.541441 42 H 6.516913 5.768614 8.253553 14.943441 6.393004 43 H 6.087992 5.234878 7.413554 14.645063 6.118016 44 H 3.279276 3.905404 3.766913 10.645120 4.105478 45 H 2.600892 4.193049 2.688218 8.939085 3.801596 46 H 5.621115 7.058332 2.928435 9.534962 6.702688 47 H 6.657408 7.844356 3.442935 10.479391 7.722574 48 H 5.897789 6.796857 4.135526 11.231584 6.774518 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697746 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368090 2.891596 2.505242 1.499285 2.477731 17 C 7.059180 4.642834 4.775076 3.904005 4.685363 18 C 6.701582 4.261761 4.243121 3.657464 4.328557 19 C 10.729653 8.843143 8.893757 8.885361 9.193367 20 C 7.539973 5.241861 5.256240 4.914150 5.440383 21 C 8.506308 6.291245 6.504432 6.129372 6.731576 22 C 9.463053 7.367363 7.566677 7.320520 7.834365 23 C 9.560924 7.552862 7.595341 7.511087 7.870387 24 C 8.712992 6.706131 6.560940 6.562504 6.804689 25 C 7.668845 5.507018 5.307283 5.204427 5.504021 26 C 3.275493 2.527000 1.516899 2.515761 3.005630 27 C 3.988711 3.631446 2.524607 3.556883 3.573071 28 C 4.572010 4.768038 3.792937 4.697689 4.577406 29 C 4.599156 5.104598 4.333169 5.071150 5.083525 30 C 3.985568 4.385387 3.832052 4.404262 4.703194 31 C 3.273614 3.084384 2.547411 3.131201 3.707731 32 H 3.120547 4.448940 5.126401 6.639664 7.570834 33 H 1.077347 2.826904 3.682252 4.707019 5.885201 34 H 4.664419 2.621646 1.920090 2.500077 3.033651 35 H 4.646705 2.757424 2.158267 1.090012 2.154976 36 H 7.928195 5.585004 5.825542 4.937370 5.690473 37 H 8.664026 6.453057 6.799811 6.301037 7.018433 38 H 10.278424 8.231798 8.528950 8.252398 8.813448 39 H 9.030701 7.162965 6.898035 7.032280 7.137718 40 H 7.144127 5.016937 4.583648 4.572013 4.725259 41 H 4.483898 3.885451 2.719272 3.784175 3.663071 42 H 5.422498 6.151553 5.412470 6.114833 6.040419 43 H 4.452469 5.044191 4.676145 5.091804 5.453718 44 H 2.650114 1.086790 2.180974 2.666817 4.136521 45 H 3.277787 1.087552 2.157062 2.841493 4.207093 46 H 6.166492 4.169160 2.767305 2.156224 1.088145 47 H 6.754913 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236035 2.803511 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727611 10.276216 6.743219 27 C 4.831425 7.193721 6.540888 10.560138 7.378066 28 C 6.074132 8.471122 7.884683 11.904866 8.754090 29 C 6.521385 8.909127 8.511750 12.921316 9.526840 30 C 5.825333 8.127935 7.909874 12.698401 9.050879 31 C 4.495999 6.775075 6.558807 11.439565 7.717107 32 H 7.044161 8.467655 7.696357 10.057602 7.993645 33 H 5.482370 7.202636 7.028141 11.452169 8.019009 34 H 2.496697 4.242055 3.231401 7.103539 3.825668 35 H 2.116861 4.256749 4.325282 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854057 7.113351 6.283593 9.830530 6.939748 42 H 7.578837 9.968892 9.583965 13.944738 10.595662 43 H 6.468634 8.673103 8.597233 13.567628 9.808982 44 H 3.048901 4.665128 4.601963 9.545446 5.747031 45 H 2.623883 3.921984 3.447475 7.860577 4.309538 46 H 2.745587 4.788903 4.146497 8.476597 5.019940 47 H 2.700001 4.528829 4.396393 9.376465 5.559550 48 H 3.427346 5.714991 5.377461 10.154029 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014338 7.910047 6.698277 27 C 8.711434 9.628101 9.391608 8.171413 7.077090 28 C 10.088316 11.009980 10.756321 9.517832 8.443336 29 C 10.818271 11.837003 11.712187 10.533774 9.381830 30 C 10.271403 11.383839 11.419647 10.339530 9.106163 31 C 8.914039 10.045529 10.136032 9.105259 7.844603 32 H 8.885846 9.449523 9.194971 8.331354 7.694753 33 H 8.971411 10.023970 10.224397 9.401904 8.275140 34 H 5.160361 6.037543 5.860438 4.727886 3.549544 35 H 6.797834 8.060862 8.379135 7.515100 6.143211 36 H 2.914574 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296125 9.100733 8.731251 7.454488 6.457832 42 H 11.893308 12.903495 12.753137 11.555271 10.422608 43 H 10.977785 12.140550 12.261848 11.232129 9.968853 44 H 6.694174 7.868492 8.214047 7.466064 6.219090 45 H 5.285905 6.338317 6.570766 5.815807 4.650875 46 H 6.373854 7.347619 7.216213 6.058028 4.837773 47 H 6.757767 7.899559 8.039804 7.069657 5.768735 48 H 7.786302 8.873267 8.855667 7.735922 6.465841 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174632 5.174337 5.768843 6.330439 6.324715 33 H 3.350745 4.241768 4.665104 4.385984 3.517370 34 H 3.182781 3.590573 4.972493 5.854397 5.615796 35 H 2.706203 3.936685 4.874417 4.944210 4.032105 36 H 7.235585 8.262397 9.532877 9.935549 9.105930 37 H 8.310953 9.147195 10.505888 11.120044 10.450265 38 H 10.030601 10.650346 12.032912 12.827359 12.325754 39 H 8.136462 8.216072 9.514969 10.625615 10.571172 40 H 5.880809 6.139311 7.486901 8.480693 8.301493 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433485 5.669943 6.125344 5.452814 46 H 3.359556 3.615927 4.721662 5.487548 5.324583 47 H 3.997810 4.616199 5.527934 5.915380 5.449043 48 H 2.664454 3.042321 3.799658 4.217366 3.951503 31 32 33 34 35 31 C 0.000000 32 H 5.771064 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335156 5.210192 0.000000 35 H 2.797457 7.017056 4.408725 3.506186 0.000000 36 H 7.756722 9.312489 8.044134 5.277442 5.197337 37 H 9.075201 9.309872 9.029067 5.700687 6.818910 38 H 10.973193 10.250845 10.820528 7.063430 8.932390 39 H 9.408807 8.362804 9.784313 4.992112 8.045132 40 H 7.096825 7.194176 7.758503 2.737916 5.590520 41 H 3.357738 5.078022 4.935920 3.150637 4.414765 42 H 3.376615 7.020098 5.159064 6.903256 5.942126 43 H 2.128750 7.008754 3.760246 6.533407 4.522535 44 H 2.962871 5.150191 2.558231 3.528478 2.456105 45 H 4.131932 4.666071 3.717797 2.380893 3.252344 46 H 4.351802 7.433063 6.367159 2.574660 3.053681 47 H 4.501210 8.585472 6.689747 3.864959 2.512798 48 H 3.200021 7.614906 5.754164 3.670522 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186644 8.843709 10.146970 7.394850 5.468592 42 H 10.990620 12.198426 13.898532 11.608673 9.502186 43 H 9.597992 11.071261 13.048331 11.517929 9.210478 44 H 5.527624 6.688059 8.668035 8.014661 5.811872 45 H 4.821184 5.458738 7.180135 6.351061 4.310283 46 H 5.805922 6.817171 8.371372 6.278958 3.955941 47 H 5.431178 6.953915 8.829535 7.477587 5.104211 48 H 6.719097 8.079158 9.864365 7.988300 5.618679 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940846 2.519419 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475075 7.182254 6.118876 1.768488 0.000000 46 H 3.380044 6.439944 6.187635 4.649093 4.322120 47 H 4.729271 6.819612 6.074929 4.773349 4.901181 48 H 3.322482 5.107254 4.707011 4.427714 4.772081 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392633 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8672377298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8274091181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000039 -0.000019 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3469 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2372 627. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000214 0.000001633 -0.000000072 2 9 0.000001351 0.000001592 0.000000706 3 9 0.000000382 0.000000328 0.000000148 4 8 0.000000108 -0.000000359 0.000000167 5 7 0.000001033 0.000000398 0.000001535 6 7 0.000001658 -0.000001376 0.000000172 7 7 0.000002115 -0.000000094 0.000002185 8 7 -0.000000779 0.000000275 -0.000000186 9 7 -0.000002463 -0.000003347 -0.000001171 10 6 0.000002001 -0.000001430 0.000000495 11 6 0.000002221 -0.000001046 -0.000000281 12 6 0.000000958 0.000000129 0.000000545 13 6 0.000000235 0.000000715 0.000000182 14 6 0.000000148 0.000001263 -0.000000063 15 6 -0.000000843 0.000001285 -0.000000310 16 6 -0.000000475 0.000000551 -0.000000176 17 6 -0.000000573 0.000000525 -0.000000383 18 6 -0.000000717 0.000000060 -0.000000318 19 6 -0.000002072 -0.000002767 -0.000000977 20 6 -0.000001175 -0.000000588 -0.000000539 21 6 -0.000001109 -0.000000931 -0.000000565 22 6 -0.000001468 -0.000001509 -0.000000825 23 6 -0.000001823 -0.000002065 -0.000000815 24 6 -0.000001938 -0.000001827 -0.000000868 25 6 -0.000001293 -0.000001271 -0.000000583 26 6 0.000000687 0.000000734 0.000000149 27 6 0.000000424 0.000000284 0.000000217 28 6 0.000000479 0.000000765 0.000000252 29 6 0.000001220 0.000001239 0.000000432 30 6 0.000001297 0.000001598 0.000000722 31 6 0.000000935 0.000001530 0.000000468 32 1 0.000002032 -0.000001817 0.000001006 33 1 0.000002367 0.000000610 0.000001039 34 1 -0.000000332 -0.000000263 -0.000000251 35 1 0.000000154 0.000001691 0.000000086 36 1 -0.000000681 0.000000697 -0.000000298 37 1 -0.000000957 -0.000000447 -0.000000427 38 1 -0.000001525 -0.000001710 -0.000000704 39 1 -0.000001969 -0.000002277 -0.000000899 40 1 -0.000001401 -0.000001053 -0.000000651 41 1 -0.000000052 -0.000000002 -0.000000001 42 1 0.000001276 0.000001485 0.000000592 43 1 0.000001677 0.000002124 0.000000809 44 1 0.000001134 0.000000732 0.000000486 45 1 0.000000698 -0.000000197 0.000000343 46 1 -0.000001108 0.000000826 -0.000000529 47 1 -0.000001086 0.000001790 -0.000000517 48 1 -0.000000535 0.000001518 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003347 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000105 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -2.27D-12 DEPred=-4.43D-11 R= 5.14D-02 Trust test= 5.14D-02 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00249 0.00297 0.00374 0.00673 Eigenvalues --- 0.00857 0.01122 0.01334 0.01688 0.01758 Eigenvalues --- 0.01827 0.01862 0.01930 0.02112 0.02122 Eigenvalues --- 0.02182 0.02190 0.02216 0.02226 0.02227 Eigenvalues --- 0.02247 0.02255 0.02261 0.02268 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02329 0.02401 Eigenvalues --- 0.02510 0.02602 0.02894 0.03739 0.04571 Eigenvalues --- 0.04844 0.05009 0.05399 0.05443 0.05620 Eigenvalues --- 0.05702 0.05980 0.06452 0.06728 0.07269 Eigenvalues --- 0.07475 0.08185 0.08235 0.09511 0.12785 Eigenvalues --- 0.15378 0.15719 0.15825 0.15930 0.15978 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16034 0.16344 0.16603 0.17109 Eigenvalues --- 0.19132 0.19685 0.20688 0.22043 0.22188 Eigenvalues --- 0.22699 0.22941 0.22995 0.23700 0.24110 Eigenvalues --- 0.24293 0.24601 0.24806 0.24996 0.25001 Eigenvalues --- 0.25301 0.25601 0.25904 0.25984 0.26857 Eigenvalues --- 0.29384 0.29740 0.30508 0.30881 0.32067 Eigenvalues --- 0.33516 0.34588 0.34594 0.34991 0.35036 Eigenvalues --- 0.35108 0.35177 0.35401 0.35841 0.35950 Eigenvalues --- 0.35987 0.36000 0.36014 0.36026 0.36187 Eigenvalues --- 0.36436 0.36452 0.36563 0.37087 0.38412 Eigenvalues --- 0.39006 0.40379 0.41486 0.42340 0.42900 Eigenvalues --- 0.43371 0.44139 0.46110 0.46390 0.47013 Eigenvalues --- 0.47245 0.47560 0.47942 0.47983 0.48387 Eigenvalues --- 0.48849 0.50082 0.51031 0.52558 0.52849 Eigenvalues --- 0.53252 0.53890 0.54723 0.56053 0.60700 Eigenvalues --- 0.64642 0.68440 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.59801710D-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= 1.56066699D-03 Quartic linear search produced a step of -0.45873. Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 -0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 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1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 -0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 -0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 -0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89975 0.00000 -0.00000 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0.00000 0.00000 2.09389 A58 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 0.00000 2.09269 A60 2.09130 0.00000 -0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A63 2.10764 -0.00000 -0.00000 0.00000 -0.00000 2.10764 A64 2.08060 0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 -0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 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0.00538 D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.721164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092297 6.695096 2 9 0 -1.721946 11.017708 3.033569 3 9 0 2.311679 9.208273 -0.085587 4 8 0 1.182234 8.320717 4.471591 5 7 0 1.081379 11.279533 4.988727 6 7 0 2.355794 11.068392 5.374964 7 7 0 2.181691 13.006232 4.224087 8 7 0 -0.474763 7.323554 6.509810 9 7 0 3.565060 4.010540 12.040681 10 6 0 2.971518 12.130625 4.894067 11 6 0 0.999572 12.431910 4.301571 12 6 0 0.044966 10.310221 5.235652 13 6 0 0.064275 9.133273 4.230943 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247081 7.079950 3.480821 16 6 0 -1.420928 7.886519 5.817138 17 6 0 -2.169440 7.369973 8.065340 18 6 0 -0.874235 7.027269 7.792967 19 6 0 2.814064 4.523574 11.322368 20 6 0 0.071305 6.388395 8.713537 21 6 0 -0.192553 6.308608 10.084389 22 6 0 0.700494 5.696707 10.942108 23 6 0 1.887083 5.154647 10.438772 24 6 0 2.164379 5.234368 9.071829 25 6 0 1.261873 5.845943 8.221757 26 6 0 0.183829 9.635115 2.804464 27 6 0 1.217016 9.191705 1.985634 28 6 0 1.306608 9.651807 0.684945 29 6 0 0.400633 10.547851 0.149009 30 6 0 -0.631538 11.001401 0.958244 31 6 0 -0.717791 10.539229 2.255858 32 1 0 4.028140 12.282163 5.038569 33 1 0 0.071175 12.800425 3.897898 34 1 0 1.026354 7.880755 5.322891 35 1 0 -2.084115 8.960746 4.117926 36 1 0 -2.727430 7.222469 8.973526 37 1 0 -1.096402 6.741436 10.489469 38 1 0 0.491437 5.641152 12.000462 39 1 0 3.081896 4.815678 8.684646 40 1 0 1.469404 5.902982 7.163666 41 1 0 1.944189 8.496023 2.372374 42 1 0 0.507745 10.882996 -0.871667 43 1 0 -1.364384 11.708308 0.598526 44 1 0 -0.909880 10.827899 5.198368 45 1 0 0.190822 9.913836 6.237837 46 1 0 -0.389456 6.452575 3.715209 47 1 0 -2.156667 6.498617 3.621133 48 1 0 -1.184058 7.378481 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625091 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378411 3.427803 5.617154 3.005360 0.000000 6 N 6.183112 4.702411 5.768848 3.121385 1.348293 7 N 7.488897 4.539818 5.745840 4.797314 2.185601 8 N 2.551584 5.223647 7.403761 2.809681 4.514979 9 N 9.329651 12.576999 13.252689 9.030317 10.427703 10 C 7.350852 5.169976 5.811410 4.230298 2.075077 11 C 6.306624 3.318804 5.600055 4.118759 1.344191 12 C 3.965634 2.910616 5.887942 2.415635 1.440378 13 C 3.993357 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991424 5.469350 2.902189 5.033091 16 C 1.732902 4.200382 7.107851 2.962343 4.296551 17 C 1.712920 6.230966 9.481422 5.005263 5.942897 18 C 2.538949 6.268499 8.773735 4.115046 5.456183 19 C 8.173507 11.465310 12.342618 8.000894 9.421262 20 C 3.976222 7.543761 9.507659 4.791883 6.230384 21 C 4.690739 8.615609 10.867734 6.118997 7.231788 22 C 6.061743 9.834951 11.684908 6.998935 8.170420 23 C 6.750407 10.111261 11.286022 6.791764 8.238104 24 C 6.282665 9.220148 9.983581 5.626043 7.374864 25 C 4.970313 7.909970 9.023265 4.493840 6.325263 26 C 5.199209 2.365593 3.614185 2.346011 2.877623 27 C 6.351655 3.615239 2.342758 2.634353 3.660054 28 C 7.500375 4.068644 1.341868 4.015713 4.606816 29 C 7.731750 3.612035 2.345549 4.925012 4.941827 30 C 6.820818 2.344404 3.601030 4.776969 4.388193 31 C 5.519013 1.357241 4.053578 3.666246 3.354644 32 H 8.264879 6.219515 6.217074 4.910570 3.113062 33 H 6.230808 2.672158 5.813051 4.650952 2.126860 34 H 4.165290 4.757585 5.715417 0.970864 3.415609 35 H 2.839518 2.353314 6.087183 3.347201 4.019381 36 H 2.444969 7.120248 10.554788 6.062923 6.844371 37 H 4.413351 8.617903 11.381217 6.625795 7.456220 38 H 6.757349 10.686982 12.732250 8.021294 9.016861 39 H 7.105370 9.668338 9.838959 5.800332 7.709948 40 H 4.910263 7.307725 8.011619 3.629763 5.812763 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901739 43 H 7.252864 2.556210 4.497958 5.741225 5.043756 44 H 3.699618 2.319878 6.397016 3.345311 2.052568 45 H 3.617285 3.891600 6.706828 2.576926 2.053897 46 H 4.227870 4.804227 5.416276 2.555832 5.204298 47 H 3.541566 4.577815 6.406880 3.897639 5.934005 48 H 4.647244 3.726990 4.682565 3.260524 5.183351 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676385 0.000000 9 N 9.783015 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833382 0.000000 11 C 2.202429 1.316532 5.757194 11.721563 2.080961 12 C 2.436012 3.585712 3.288431 9.918945 3.463417 13 C 3.210067 4.413990 2.959540 9.974463 4.227992 14 C 4.647665 5.820193 2.465138 10.012345 5.717901 15 C 5.698786 6.886925 3.135378 10.288304 6.730763 16 C 4.958172 6.459732 1.300751 8.866554 6.177223 17 C 6.433830 8.090425 2.300817 7.744263 7.690919 18 C 5.710560 7.604182 1.376174 6.844785 7.016957 19 C 8.855295 11.078853 6.466605 1.158954 9.960676 20 C 6.186060 8.270711 2.455428 5.378699 7.481497 21 C 7.164377 9.210773 3.726577 4.819529 8.417046 22 C 7.911265 10.037675 4.865504 3.500823 9.117656 23 C 7.799629 10.017809 5.071412 2.586639 8.976860 24 C 6.909362 9.159846 4.230096 3.503391 8.103304 25 C 6.047715 8.252101 2.851316 4.822609 7.313934 26 C 3.657757 4.167879 4.416633 11.330326 4.285467 27 C 4.038110 4.526797 5.178829 11.552565 4.491606 28 C 5.010367 4.954135 6.520973 12.879334 5.160734 29 C 5.603948 5.081541 7.184859 13.934199 5.624074 30 C 5.332547 4.753875 6.661157 13.758779 5.454160 31 C 4.410869 4.285677 5.338139 12.518361 4.806631 32 H 2.093596 2.144069 6.857733 10.847294 1.077169 33 H 3.225081 2.145468 6.092311 12.480955 3.138945 34 H 3.454150 5.367745 1.993139 8.157960 4.693501 35 H 5.072979 5.879994 3.315347 10.917316 6.017472 36 H 7.319832 8.950339 3.339854 7.701907 8.556284 37 H 7.536469 9.447147 4.069764 5.620790 8.769256 38 H 8.765157 10.843126 5.823339 3.479608 9.938054 39 H 7.111797 9.369746 4.865098 3.484920 8.239486 40 H 5.537743 7.720404 2.495063 5.635458 6.796394 41 H 3.975179 4.881315 4.934003 10.780675 4.541440 42 H 6.516906 5.768616 8.253554 14.943446 6.393000 43 H 6.087987 5.234878 7.413553 14.645066 6.118013 44 H 3.279276 3.905403 3.766914 10.645127 4.105478 45 H 2.600894 4.193049 2.688222 8.939094 3.801597 46 H 5.621116 7.058340 2.928425 9.534947 6.702694 47 H 6.657407 7.844358 3.442931 10.479384 7.722575 48 H 5.897784 6.796860 4.135520 11.231571 6.774517 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697744 2.530031 1.560957 0.000000 15 C 5.862129 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891592 2.505242 1.499285 2.477731 17 C 7.059164 4.642821 4.775071 3.904005 4.685368 18 C 6.701577 4.261756 4.243120 3.657464 4.328556 19 C 10.729666 8.843150 8.893760 8.885360 9.193358 20 C 7.539974 5.241861 5.256240 4.914149 5.440378 21 C 8.506290 6.291230 6.504423 6.129369 6.731576 22 C 9.463041 7.367352 7.566670 7.320517 7.834362 23 C 9.560934 7.552867 7.595343 7.511086 7.870379 24 C 8.713022 6.706150 6.560951 6.562504 6.804676 25 C 7.668873 5.507038 5.307295 5.204428 5.504008 26 C 3.275489 2.526999 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556885 3.573075 28 C 4.572004 4.768037 3.792937 4.697690 4.577411 29 C 4.599150 5.104597 4.333169 5.071150 5.083529 30 C 3.985562 4.385385 3.832051 4.404260 4.703197 31 C 3.273610 3.084382 2.547410 3.131199 3.707733 32 H 3.120547 4.448941 5.126402 6.639665 7.570836 33 H 1.077347 2.826904 3.682250 4.707016 5.885200 34 H 4.664421 2.621648 1.920090 2.500077 3.033648 35 H 4.646701 2.757423 2.158267 1.090012 2.154976 36 H 7.928177 5.584989 5.825537 4.937371 5.690479 37 H 8.663988 6.453026 6.799794 6.301032 7.018436 38 H 10.278400 8.231779 8.528939 8.252394 8.813448 39 H 9.030748 7.162996 6.898053 7.032282 7.137701 40 H 7.144175 5.016973 4.583670 4.572015 4.725240 41 H 4.483894 3.885450 2.719273 3.784177 3.663075 42 H 5.422492 6.151551 5.412470 6.114833 6.040424 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666815 4.136519 45 H 3.277788 1.087552 2.157062 2.841492 4.207091 46 H 6.166495 4.169161 2.767308 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935161 3.752753 2.447906 2.416839 25 C 4.140479 3.757797 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831427 7.193721 6.540889 10.560143 7.378068 28 C 6.074133 8.471121 7.884684 11.904871 8.754092 29 C 6.521385 8.909123 8.511749 12.921320 9.526840 30 C 5.825331 8.127928 7.909871 12.698404 9.050878 31 C 4.495996 6.775068 6.558803 11.439567 7.717105 32 H 7.044161 8.467642 7.696356 10.057625 7.993651 33 H 5.482365 7.202620 7.028135 11.452181 8.019009 34 H 2.496698 4.242054 3.231401 7.103541 3.825669 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821536 2.724495 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635665 2.665218 3.396874 39 H 6.158579 5.872349 4.619221 2.667327 3.396753 40 H 3.755207 4.025700 2.674450 4.583195 2.142991 41 H 4.854061 7.113353 6.283596 9.830535 6.939751 42 H 7.578837 9.968889 9.583965 13.944743 10.595663 43 H 6.468630 8.673094 8.597229 13.567631 9.808980 44 H 3.048896 4.665112 4.601956 9.545451 5.747029 45 H 2.623880 3.921970 3.447469 7.860584 4.309538 46 H 2.745584 4.788903 4.146491 8.476582 5.019931 47 H 2.700004 4.528841 4.396396 9.376459 5.559550 48 H 3.427346 5.714996 5.377459 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012778 9.055344 9.014340 7.910058 6.698288 27 C 8.711428 9.628097 9.391612 8.171425 7.077102 28 C 10.088310 11.009976 10.756325 9.517844 8.443348 29 C 10.818264 11.836997 11.712190 10.533785 9.381841 30 C 10.271394 11.383832 11.419649 10.339540 9.106172 31 C 8.914029 10.045521 10.136033 9.105269 7.844613 32 H 8.885827 9.449510 9.194988 8.331399 7.694794 33 H 8.971394 10.023959 10.224406 9.401930 8.275164 34 H 5.160353 6.037537 5.860440 4.727897 3.549557 35 H 6.797832 8.060860 8.379135 7.515102 6.143213 36 H 2.914577 4.237208 5.264653 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296121 9.100730 8.731256 7.454501 6.457845 42 H 11.893301 12.903489 12.753140 11.555283 10.422619 43 H 10.977774 12.140542 12.261849 11.232138 9.968861 44 H 6.694158 7.868481 8.214050 7.466081 6.219106 45 H 5.285888 6.338305 6.570771 5.815829 4.650897 46 H 6.373849 7.347611 7.216200 6.058009 4.837754 47 H 6.757775 7.899564 8.039799 7.069643 5.768721 48 H 7.786300 8.873262 8.855656 7.735908 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174632 5.174337 5.768843 6.330438 6.324713 33 H 3.350743 4.241765 4.665100 4.385978 3.517365 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032101 36 H 7.235580 8.262396 9.532876 9.935545 9.105923 37 H 8.310937 9.147182 10.505874 11.120028 10.450246 38 H 10.030590 10.650337 12.032903 12.827349 12.325742 39 H 8.136480 8.216092 9.514989 10.625634 10.571190 40 H 5.880830 6.139333 7.486922 8.480713 8.301511 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359564 3.615939 4.721675 5.487559 5.324592 47 H 3.997810 4.616201 5.527936 5.915380 5.449042 48 H 2.664455 3.042320 3.799660 4.217370 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771063 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335162 5.210194 0.000000 35 H 2.797453 7.017055 4.408721 3.506186 0.000000 36 H 7.756713 9.312472 8.044115 5.277440 5.197337 37 H 9.075182 9.309828 9.029030 5.700673 6.818906 38 H 10.973180 10.250817 10.820506 7.063421 8.932387 39 H 9.408824 8.362875 9.784354 4.992129 8.045135 40 H 7.096843 7.194243 7.758544 2.737943 5.590524 41 H 3.357738 5.078022 4.935918 3.150639 4.414765 42 H 3.376615 7.020095 5.159058 6.903257 5.942123 43 H 2.128750 7.008752 3.760240 6.533407 4.522530 44 H 2.962869 5.150191 2.558232 3.528479 2.456103 45 H 4.131930 4.666072 3.717798 2.380895 3.252345 46 H 4.351809 7.433070 6.367162 2.574656 3.053682 47 H 4.501209 8.585475 6.689743 3.864959 2.512797 48 H 3.200025 7.614905 5.754164 3.670515 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278098 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294789 4.942074 4.287950 0.000000 40 H 4.757106 4.283378 4.941616 2.468956 0.000000 41 H 8.186646 8.843698 10.146963 7.394870 5.468616 42 H 10.990616 12.198411 13.898521 11.608692 9.502205 43 H 9.597982 11.071241 13.048317 11.517947 9.210495 44 H 5.527606 6.688028 8.668017 8.014688 5.811902 45 H 4.821167 5.458704 7.180115 6.351095 4.310323 46 H 5.805924 6.817170 8.371367 6.278935 3.955915 47 H 5.431192 6.953931 8.829544 7.477566 5.104186 48 H 6.719104 8.079160 9.864363 7.988282 5.618660 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233620 4.705341 0.000000 45 H 4.475075 7.182253 6.118874 1.768489 0.000000 46 H 3.380056 6.439956 6.187643 4.649092 4.322117 47 H 4.729275 6.819613 6.074927 4.773346 4.901180 48 H 3.322479 5.107259 4.707017 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675040952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276754745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000005 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2402 2140. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000194 0.000001369 -0.000000024 2 9 0.000001276 0.000001727 0.000000640 3 9 0.000000339 0.000000344 0.000000199 4 8 -0.000000055 -0.000000294 -0.000000066 5 7 0.000001415 -0.000000431 0.000000544 6 7 0.000001434 -0.000000968 0.000000887 7 7 0.000002524 -0.000000849 0.000000992 8 7 -0.000000565 0.000000224 -0.000000422 9 7 -0.000002434 -0.000003324 -0.000001160 10 6 0.000001809 -0.000001147 0.000000763 11 6 0.000002030 0.000000100 0.000001254 12 6 0.000001050 0.000000165 0.000000353 13 6 0.000000163 0.000000445 0.000000208 14 6 -0.000000008 0.000001172 -0.000000097 15 6 -0.000000805 0.000001339 -0.000000314 16 6 -0.000000346 0.000000799 -0.000000175 17 6 -0.000000754 0.000000707 -0.000000301 18 6 -0.000000897 0.000000063 -0.000000317 19 6 -0.000002085 -0.000002813 -0.000000957 20 6 -0.000001144 -0.000000685 -0.000000482 21 6 -0.000001189 -0.000000866 -0.000000487 22 6 -0.000001556 -0.000001549 -0.000000727 23 6 -0.000001771 -0.000002087 -0.000000775 24 6 -0.000001741 -0.000001855 -0.000000847 25 6 -0.000001367 -0.000001219 -0.000000723 26 6 0.000000661 0.000000692 0.000000303 27 6 0.000000400 0.000000361 0.000000167 28 6 0.000000569 0.000000738 0.000000184 29 6 0.000001125 0.000001255 0.000000531 30 6 0.000001330 0.000001633 0.000000615 31 6 0.000001036 0.000001421 0.000000391 32 1 0.000001962 -0.000001886 0.000000943 33 1 0.000002226 0.000000597 0.000001059 34 1 -0.000000358 -0.000000293 -0.000000178 35 1 0.000000215 0.000001595 0.000000111 36 1 -0.000000660 0.000000728 -0.000000356 37 1 -0.000000941 -0.000000501 -0.000000453 38 1 -0.000001543 -0.000001728 -0.000000710 39 1 -0.000001937 -0.000002259 -0.000000927 40 1 -0.000001382 -0.000001014 -0.000000674 41 1 -0.000000009 -0.000000085 0.000000020 42 1 0.000001262 0.000001481 0.000000610 43 1 0.000001696 0.000002115 0.000000801 44 1 0.000001197 0.000000741 0.000000561 45 1 0.000000735 -0.000000115 0.000000373 46 1 -0.000001079 0.000000803 -0.000000512 47 1 -0.000001063 0.000001800 -0.000000516 48 1 -0.000000572 0.000001550 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001114 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 0.000000038 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= -5.46D-11 DEPred=-3.72D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00185 0.00310 0.00369 0.00687 Eigenvalues --- 0.00862 0.01120 0.01330 0.01689 0.01748 Eigenvalues --- 0.01829 0.01862 0.01929 0.02112 0.02122 Eigenvalues --- 0.02182 0.02190 0.02216 0.02227 0.02227 Eigenvalues --- 0.02247 0.02256 0.02261 0.02267 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02330 0.02400 Eigenvalues --- 0.02513 0.02611 0.02879 0.03748 0.04567 Eigenvalues --- 0.04910 0.05012 0.05391 0.05449 0.05611 Eigenvalues --- 0.05701 0.05972 0.06457 0.06735 0.07251 Eigenvalues --- 0.07560 0.08201 0.08273 0.09524 0.12785 Eigenvalues --- 0.15383 0.15707 0.15743 0.15925 0.15979 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16021 0.16034 0.16315 0.16619 0.17105 Eigenvalues --- 0.19103 0.19622 0.20674 0.22042 0.22186 Eigenvalues --- 0.22703 0.22928 0.23006 0.23687 0.24127 Eigenvalues --- 0.24311 0.24598 0.24833 0.24996 0.25000 Eigenvalues --- 0.25341 0.25595 0.25904 0.26006 0.26929 Eigenvalues --- 0.29433 0.29742 0.30475 0.30938 0.32105 Eigenvalues --- 0.33516 0.34578 0.34624 0.34993 0.35036 Eigenvalues --- 0.35110 0.35189 0.35400 0.35840 0.35950 Eigenvalues --- 0.35987 0.36001 0.36016 0.36030 0.36185 Eigenvalues --- 0.36436 0.36453 0.36567 0.37083 0.38427 Eigenvalues --- 0.38993 0.40472 0.41517 0.42345 0.42903 Eigenvalues --- 0.43331 0.44141 0.46108 0.46290 0.47036 Eigenvalues --- 0.47249 0.47566 0.47937 0.47984 0.48365 Eigenvalues --- 0.48835 0.50119 0.51038 0.52550 0.52829 Eigenvalues --- 0.53180 0.53899 0.54690 0.56050 0.60737 Eigenvalues --- 0.64543 0.68484 1.28787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.65189929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66973663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24597 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 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-0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.445432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900735 8.092276 6.695090 2 9 0 -1.721939 11.017720 3.033576 3 9 0 2.311665 9.208262 -0.085593 4 8 0 1.182228 8.320708 4.471586 5 7 0 1.081392 11.279524 4.988726 6 7 0 2.355808 11.068374 5.374955 7 7 0 2.181710 13.006218 4.224082 8 7 0 -0.474765 7.323560 6.509812 9 7 0 3.565072 4.010571 12.040690 10 6 0 2.971536 12.130604 4.894055 11 6 0 0.999587 12.431905 4.301576 12 6 0 0.044975 10.310218 5.235654 13 6 0 0.064273 9.133271 4.230943 14 6 0 -1.252587 8.310145 4.388833 15 6 0 -1.247096 7.079958 3.480819 16 6 0 -1.420933 7.886519 5.817138 17 6 0 -2.169451 7.369951 8.065333 18 6 0 -0.874241 7.027263 7.792965 19 6 0 2.814072 4.523598 11.322375 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192574 6.308576 10.084385 22 6 0 0.700477 5.696682 10.942106 23 6 0 1.887088 5.154662 10.438776 24 6 0 2.164401 5.234415 9.071840 25 6 0 1.261891 5.845982 8.221765 26 6 0 0.183826 9.635114 2.804464 27 6 0 1.217008 9.191698 1.985630 28 6 0 1.306600 9.651802 0.684943 29 6 0 0.400630 10.547853 0.149010 30 6 0 -0.631536 11.001409 0.958249 31 6 0 -0.717789 10.539235 2.255862 32 1 0 4.028160 12.282134 5.038548 33 1 0 0.071189 12.800428 3.897912 34 1 0 1.026349 7.880749 5.322888 35 1 0 -2.084118 8.960756 4.117932 36 1 0 -2.727444 7.222438 8.973516 37 1 0 -1.096440 6.741371 10.489460 38 1 0 0.491405 5.641102 12.000455 39 1 0 3.081934 4.815756 8.684662 40 1 0 1.469436 5.903045 7.163678 41 1 0 1.944178 8.496011 2.372367 42 1 0 0.507741 10.883000 -0.871666 43 1 0 -1.364379 11.708321 0.598534 44 1 0 -0.909869 10.827901 5.198374 45 1 0 0.190833 9.913831 6.237838 46 1 0 -0.389472 6.452579 3.715201 47 1 0 -2.156684 6.498628 3.621133 48 1 0 -1.184076 7.378492 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832646 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654755 4.216151 4.778207 0.000000 5 N 5.378436 3.427801 5.617153 3.005361 0.000000 6 N 6.183136 4.702408 5.768843 3.121384 1.348293 7 N 7.488923 4.539813 5.745837 4.797314 2.185601 8 N 2.551584 5.223646 7.403761 2.809679 4.514973 9 N 9.329652 12.576991 13.252689 9.030314 10.427681 10 C 7.350877 5.169971 5.811403 4.230297 2.075077 11 C 6.306648 3.318802 5.600061 4.118763 1.344191 12 C 3.965656 2.910617 5.887942 2.415635 1.440378 13 C 3.993365 2.859264 4.867122 1.402851 2.493024 14 C 2.843006 3.063980 5.790596 2.436244 3.824205 15 C 3.753778 3.991425 5.469347 2.902189 5.033091 16 C 1.732903 4.200386 7.107850 2.962343 4.296554 17 C 1.712920 6.230976 9.481424 5.005268 5.942916 18 C 2.538949 6.268503 8.773736 4.115049 5.456187 19 C 8.173508 11.465304 12.342618 8.000892 9.421243 20 C 3.976222 7.543761 9.507660 4.791884 6.230381 21 C 4.690739 8.615619 10.867743 6.119008 7.231808 22 C 6.061743 9.834957 11.684916 6.998944 8.170431 23 C 6.750408 10.111256 11.286022 6.791762 8.238090 24 C 6.282667 9.220134 9.983572 5.626029 7.374826 25 C 4.970315 7.909957 9.023256 4.493825 6.325227 26 C 5.199216 2.365593 3.614185 2.346010 2.877622 27 C 6.351658 3.615239 2.342758 2.634352 3.660054 28 C 7.500378 4.068644 1.341868 4.015713 4.606816 29 C 7.731756 3.612035 2.345549 4.925011 4.941825 30 C 6.820827 2.344404 3.601030 4.776969 4.388191 31 C 5.519023 1.357241 4.053578 3.666246 3.354643 32 H 8.264904 6.219509 6.217062 4.910567 3.113061 33 H 6.230830 2.672159 5.813063 4.650957 2.126861 34 H 4.165294 4.757585 5.715417 0.970864 3.415606 35 H 2.839519 2.353317 6.087183 3.347200 4.019381 36 H 2.444968 7.120259 10.554790 6.062929 6.844394 37 H 4.413351 8.617923 11.381233 6.625816 7.456262 38 H 6.757349 10.686993 12.732263 8.021309 9.016885 39 H 7.105372 9.668315 9.838943 5.800309 7.709890 40 H 4.910265 7.307702 8.011600 3.629730 5.812703 41 H 6.505545 4.498513 2.585327 2.240093 3.916335 42 H 8.755664 4.498948 2.583950 5.964110 5.901737 43 H 7.252874 2.556210 4.497958 5.741225 5.043754 44 H 3.699642 2.319879 6.397017 3.345311 2.052568 45 H 3.617311 3.891601 6.706827 2.576926 2.053897 46 H 4.227858 4.804227 5.416270 2.555830 5.204297 47 H 3.541545 4.577818 6.406878 3.897637 5.934005 48 H 4.647233 3.726989 4.682563 3.260525 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676378 0.000000 9 N 9.782992 11.997280 7.608336 0.000000 10 C 1.318605 1.356241 6.131504 10.833357 0.000000 11 C 2.202429 1.316532 5.757188 11.721539 2.080961 12 C 2.436013 3.585712 3.288424 9.918929 3.463417 13 C 3.210065 4.413989 2.959538 9.974457 4.227990 14 C 4.647664 5.820192 2.465139 10.012346 5.717899 15 C 5.698784 6.886923 3.135385 10.288318 6.730760 16 C 4.958175 6.459735 1.300751 8.866555 6.177227 17 C 6.433851 8.090446 2.300817 7.744265 7.690941 18 C 5.710567 7.604188 1.376174 6.844785 7.016963 19 C 8.855276 11.078830 6.466606 1.158954 9.960654 20 C 6.186058 8.270709 2.455429 5.378700 7.481496 21 C 7.164402 9.210797 3.726579 4.819529 8.417074 22 C 7.911281 10.037689 4.865506 3.500823 9.117674 23 C 7.799614 10.017792 5.071412 2.586639 8.976844 24 C 6.909318 9.159802 4.230095 3.503391 8.103257 25 C 6.047674 8.252061 2.851314 4.822609 7.313892 26 C 3.657753 4.167876 4.416631 11.330321 4.285462 27 C 4.038106 4.526795 5.178828 11.552563 4.491600 28 C 5.010362 4.954132 6.520973 12.879332 5.160727 29 C 5.603942 5.081536 7.184859 13.934196 5.624066 30 C 5.332541 4.753869 6.661157 13.758773 5.454152 31 C 4.410865 4.285672 5.338138 12.518355 4.806624 32 H 2.093596 2.144069 6.857727 10.847267 1.077169 33 H 3.225081 2.145468 6.092305 12.480931 3.138945 34 H 3.454146 5.367742 1.993137 8.157957 4.693497 35 H 5.072978 5.879993 3.315346 10.917315 6.017470 36 H 7.319858 8.950365 3.339854 7.701909 8.556312 37 H 7.536520 9.447197 4.069768 5.620789 8.769311 38 H 8.765189 10.843157 5.823341 3.479608 9.938089 39 H 7.111727 9.369677 4.865096 3.484920 8.239411 40 H 5.537672 7.720338 2.495060 5.635458 6.796322 41 H 3.975176 4.881315 4.934002 10.780674 4.541436 42 H 6.516900 5.768611 8.253554 14.943443 6.392992 43 H 6.087981 5.234871 7.413552 14.645060 6.118005 44 H 3.279277 3.905403 3.766907 10.645110 4.105479 45 H 2.600895 4.193049 2.688214 8.939075 3.801598 46 H 5.621113 7.058337 2.928435 9.534966 6.702690 47 H 6.657406 7.844357 3.442939 10.479401 7.722572 48 H 5.897781 6.796857 4.135527 11.231586 6.774513 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059182 4.642837 4.775078 3.904005 4.685361 18 C 6.701581 4.261759 4.243122 3.657465 4.328557 19 C 10.729645 8.843135 8.893755 8.885361 9.193371 20 C 7.539969 5.241857 5.256239 4.914151 5.440385 21 C 8.506308 6.291244 6.504433 6.129373 6.731577 22 C 9.463051 7.367359 7.566677 7.320521 7.834366 23 C 9.560918 7.552855 7.595339 7.511088 7.870391 24 C 8.712983 6.706121 6.560937 6.562504 6.804694 25 C 7.668837 5.507009 5.307280 5.204428 5.504025 26 C 3.275492 2.527000 1.516899 2.515761 3.005631 27 C 3.988712 3.631446 2.524607 3.556884 3.573073 28 C 4.572010 4.768038 3.792937 4.697690 4.577409 29 C 4.599153 5.104597 4.333169 5.071150 5.083527 30 C 3.985564 4.385385 3.832051 4.404261 4.703196 31 C 3.273611 3.084383 2.547411 3.131201 3.707733 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826904 3.682255 4.707019 5.885204 34 H 4.664420 2.621645 1.920090 2.500078 3.033651 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928198 5.585007 5.825544 4.937371 5.690471 37 H 8.664029 6.453059 6.799814 6.301038 7.018432 38 H 10.278423 8.231797 8.528951 8.252398 8.813450 39 H 9.030689 7.162953 6.898031 7.032281 7.137724 40 H 7.144117 5.016925 4.583642 4.572013 4.725265 41 H 4.483901 3.885451 2.719273 3.784175 3.663072 42 H 5.422495 6.151551 5.412470 6.114833 6.040422 43 H 4.452463 5.044190 4.676144 5.091804 5.453721 44 H 2.650113 1.086790 2.180974 2.666816 4.136520 45 H 3.277787 1.087552 2.157062 2.841493 4.207093 46 H 6.166496 4.169160 2.767307 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276215 6.743219 27 C 4.831427 7.193724 6.540890 10.560141 7.378069 28 C 6.074133 8.471124 7.884685 11.904869 8.754093 29 C 6.521386 8.909128 8.511751 12.921317 9.526841 30 C 5.825333 8.127935 7.909873 12.698400 9.050878 31 C 4.495999 6.775075 6.558806 11.439562 7.717106 32 H 7.044164 8.467665 7.696364 10.057603 7.993650 33 H 5.482368 7.202635 7.028138 11.452160 8.019004 34 H 2.496699 4.242059 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724491 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283597 9.830535 6.939752 42 H 7.578838 9.968893 9.583966 13.944740 10.595664 43 H 6.468633 8.673102 8.597231 13.567625 9.808980 44 H 3.048899 4.665128 4.601958 9.545436 5.747024 45 H 2.623884 3.921990 3.447474 7.860567 4.309534 46 H 2.745585 4.788898 4.146495 8.476600 5.019941 47 H 2.700002 4.528828 4.396396 9.376475 5.559556 48 H 3.427346 5.714990 5.377461 10.154031 6.478002 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014337 7.910046 6.698276 27 C 8.711437 9.628104 9.391611 8.171414 7.077091 28 C 10.088320 11.009984 10.756324 9.517834 8.443338 29 C 10.818273 11.837005 11.712189 10.533774 9.381830 30 C 10.271403 11.383839 11.419646 10.339528 9.106161 31 C 8.914039 10.045527 10.136029 9.105256 7.844601 32 H 8.885857 9.449532 9.194972 8.331350 7.694749 33 H 8.971408 10.023965 10.224389 9.401894 8.275131 34 H 5.160364 6.037545 5.860439 4.727884 3.549542 35 H 6.797834 8.060862 8.379135 7.515100 6.143211 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296131 9.100739 8.731256 7.454491 6.457834 42 H 11.893310 12.903497 12.753139 11.555273 10.422609 43 H 10.977784 12.140548 12.261845 11.232126 9.968850 44 H 6.694169 7.868486 8.214038 7.466053 6.219079 45 H 5.285904 6.338313 6.570757 5.815795 4.650863 46 H 6.373853 7.347619 7.216216 6.058033 4.837776 47 H 6.757771 7.899565 8.039813 7.069668 5.768745 48 H 7.786303 8.873268 8.855669 7.735925 6.465843 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174328 5.768831 6.330425 6.324702 33 H 3.350750 4.241775 4.665111 4.385988 3.517373 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032104 36 H 7.235586 8.262399 9.532879 9.935550 9.105930 37 H 8.310956 9.147200 10.505892 11.120046 10.450265 38 H 10.030602 10.650350 12.032916 12.827361 12.325754 39 H 8.136459 8.216073 9.514971 10.625615 10.571170 40 H 5.880806 6.139311 7.486902 8.480693 8.301491 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359561 3.615933 4.721669 5.487555 5.324589 47 H 3.997810 4.616199 5.527934 5.915380 5.449043 48 H 2.664454 3.042319 3.799658 4.217368 3.951506 31 32 33 34 35 31 C 0.000000 32 H 5.771055 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335157 5.210194 0.000000 35 H 2.797455 7.017053 4.408723 3.506186 0.000000 36 H 7.756722 9.312502 8.044133 5.277445 5.197337 37 H 9.075201 9.309888 9.029066 5.700691 6.818911 38 H 10.973192 10.250858 10.820524 7.063433 8.932390 39 H 9.408803 8.362792 9.784301 4.992108 8.045132 40 H 7.096821 7.194166 7.758493 2.737910 5.590520 41 H 3.357738 5.078014 4.935927 3.150639 4.414765 42 H 3.376615 7.020082 5.159068 6.903257 5.942124 43 H 2.128750 7.008742 3.760246 6.533407 4.522533 44 H 2.962870 5.150192 2.558230 3.528476 2.456104 45 H 4.131931 4.666073 3.717797 2.380891 3.252346 46 H 4.351807 7.433064 6.367165 2.574661 3.053682 47 H 4.501210 8.585470 6.689747 3.864962 2.512797 48 H 3.200023 7.614899 5.754168 3.670520 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843715 10.146976 7.394852 5.468593 42 H 10.990621 12.198428 13.898534 11.608674 9.502187 43 H 9.597991 11.071260 13.048329 11.517926 9.210475 44 H 5.527625 6.688058 8.668030 8.014648 5.811860 45 H 4.821190 5.458742 7.180133 6.351046 4.310268 46 H 5.805917 6.817168 8.371372 6.278964 3.955947 47 H 5.431176 6.953916 8.829539 7.477600 5.104223 48 H 6.719096 8.079158 9.864366 7.988304 5.618682 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380050 6.439951 6.187640 4.649092 4.322119 47 H 4.729272 6.819612 6.074928 4.773347 4.901182 48 H 3.322479 5.107257 4.707015 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673897045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275610877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000002 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3331 2864. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2551 487. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000227 0.000001509 -0.000000126 2 9 0.000001399 0.000001622 0.000000607 3 9 0.000000406 0.000000327 0.000000141 4 8 -0.000000038 -0.000000289 0.000000019 5 7 0.000001234 0.000000074 0.000000937 6 7 0.000001472 -0.000001212 0.000000542 7 7 0.000002164 -0.000000479 0.000001447 8 7 -0.000000666 0.000000153 -0.000000213 9 7 -0.000002408 -0.000003374 -0.000001133 10 6 0.000001990 -0.000001303 0.000000771 11 6 0.000002111 -0.000000435 0.000000532 12 6 0.000000971 0.000000211 0.000000473 13 6 0.000000264 0.000000562 0.000000132 14 6 -0.000000017 0.000001203 -0.000000062 15 6 -0.000000811 0.000001283 -0.000000361 16 6 -0.000000463 0.000000770 -0.000000173 17 6 -0.000000504 0.000000637 -0.000000358 18 6 -0.000000708 0.000000015 -0.000000279 19 6 -0.000001914 -0.000002899 -0.000000787 20 6 -0.000001164 -0.000000618 -0.000000596 21 6 -0.000001179 -0.000000832 -0.000000692 22 6 -0.000001691 -0.000001434 -0.000000654 23 6 -0.000001846 -0.000002037 -0.000000907 24 6 -0.000001818 -0.000001832 -0.000001111 25 6 -0.000001470 -0.000001193 -0.000000621 26 6 0.000000628 0.000000769 0.000000161 27 6 0.000000302 0.000000391 0.000000288 28 6 0.000000605 0.000000678 0.000000275 29 6 0.000001105 0.000001299 0.000000467 30 6 0.000001254 0.000001623 0.000000747 31 6 0.000001040 0.000001360 0.000000534 32 1 0.000002036 -0.000001840 0.000000982 33 1 0.000002378 0.000000537 0.000001099 34 1 -0.000000315 -0.000000307 -0.000000199 35 1 0.000000220 0.000001607 0.000000119 36 1 -0.000000701 0.000000721 -0.000000295 37 1 -0.000000932 -0.000000465 -0.000000421 38 1 -0.000001516 -0.000001708 -0.000000650 39 1 -0.000001940 -0.000002318 -0.000000911 40 1 -0.000001396 -0.000001070 -0.000000622 41 1 -0.000000022 -0.000000050 -0.000000002 42 1 0.000001274 0.000001495 0.000000556 43 1 0.000001685 0.000002118 0.000000785 44 1 0.000001235 0.000000713 0.000000550 45 1 0.000000707 -0.000000134 0.000000335 46 1 -0.000001104 0.000000818 -0.000000523 47 1 -0.000001062 0.000001800 -0.000000518 48 1 -0.000000567 0.000001534 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000072 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 3.23D-11 DEPred=-6.45D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00282 0.00285 0.00381 0.00674 Eigenvalues --- 0.00859 0.01124 0.01334 0.01689 0.01745 Eigenvalues --- 0.01827 0.01862 0.01930 0.02112 0.02122 Eigenvalues --- 0.02182 0.02191 0.02217 0.02226 0.02229 Eigenvalues --- 0.02245 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02330 0.02402 Eigenvalues --- 0.02513 0.02609 0.02875 0.03733 0.04567 Eigenvalues --- 0.04851 0.05009 0.05383 0.05422 0.05612 Eigenvalues --- 0.05702 0.05977 0.06449 0.06725 0.07153 Eigenvalues --- 0.07503 0.08189 0.08212 0.09517 0.12784 Eigenvalues --- 0.15304 0.15688 0.15750 0.15921 0.15980 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16037 0.16316 0.16612 0.17120 Eigenvalues --- 0.19112 0.19637 0.20709 0.22043 0.22115 Eigenvalues --- 0.22737 0.22883 0.22998 0.23688 0.24110 Eigenvalues --- 0.24301 0.24598 0.24825 0.24995 0.24996 Eigenvalues --- 0.25337 0.25563 0.25908 0.25987 0.26953 Eigenvalues --- 0.29402 0.29733 0.30428 0.30936 0.32127 Eigenvalues --- 0.33509 0.34593 0.34604 0.34992 0.35036 Eigenvalues --- 0.35109 0.35193 0.35397 0.35838 0.35950 Eigenvalues --- 0.35986 0.36004 0.36018 0.36025 0.36185 Eigenvalues --- 0.36441 0.36454 0.36575 0.37084 0.38329 Eigenvalues --- 0.38981 0.40478 0.41545 0.42390 0.42895 Eigenvalues --- 0.43300 0.44089 0.46102 0.46268 0.47009 Eigenvalues --- 0.47248 0.47572 0.47932 0.48043 0.48374 Eigenvalues --- 0.48832 0.50110 0.51016 0.52670 0.52853 Eigenvalues --- 0.53186 0.53951 0.54698 0.56022 0.60728 Eigenvalues --- 0.64504 0.68440 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.14151080D-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= 1.52976230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.881966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900714 8.092306 6.695096 2 9 0 -1.721954 11.017694 3.033565 3 9 0 2.311698 9.208297 -0.085579 4 8 0 1.182241 8.320722 4.471593 5 7 0 1.081363 11.279540 4.988729 6 7 0 2.355781 11.068408 5.374963 7 7 0 2.181659 13.006251 4.224092 8 7 0 -0.474759 7.323544 6.509805 9 7 0 3.565045 4.010512 12.040680 10 6 0 2.971495 12.130648 4.894067 11 6 0 0.999545 12.431919 4.301577 12 6 0 0.044959 10.310219 5.235652 13 6 0 0.064278 9.133272 4.230943 14 6 0 -1.252574 8.310131 4.388827 15 6 0 -1.247063 7.079939 3.480818 16 6 0 -1.420923 7.886512 5.817133 17 6 0 -2.169430 7.369984 8.065341 18 6 0 -0.874229 7.027270 7.792965 19 6 0 2.814053 4.523553 11.322367 20 6 0 0.071308 6.388393 8.713536 21 6 0 -0.192521 6.308668 10.084397 22 6 0 0.700522 5.696760 10.942117 23 6 0 1.887077 5.154633 10.438771 24 6 0 2.164344 5.234294 9.071819 25 6 0 1.261843 5.845876 8.221746 26 6 0 0.183833 9.635116 2.804464 27 6 0 1.217027 9.191716 1.985637 28 6 0 1.306621 9.651821 0.684950 29 6 0 0.400641 10.547859 0.149012 30 6 0 -0.631537 11.001400 0.958244 31 6 0 -0.717792 10.539224 2.255857 32 1 0 4.028116 12.282194 5.038567 33 1 0 0.071144 12.800427 3.897908 34 1 0 1.026361 7.880758 5.322892 35 1 0 -2.084111 8.960731 4.117916 36 1 0 -2.727418 7.222484 8.973530 37 1 0 -1.096340 6.741551 10.489482 38 1 0 0.491489 5.641253 12.000477 39 1 0 3.081834 4.815551 8.684629 40 1 0 1.469350 5.902868 7.163647 41 1 0 1.944204 8.496040 2.372379 42 1 0 0.507754 10.883008 -0.871663 43 1 0 -1.364388 11.708301 0.598525 44 1 0 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6.230955 9.481424 5.005260 5.942880 18 C 2.538949 6.268493 8.773737 4.115045 5.456178 19 C 8.173506 11.465316 12.342626 8.000901 9.421281 20 C 3.976221 7.543759 9.507662 4.791884 6.230387 21 C 4.690739 8.615586 10.867721 6.118979 7.231748 22 C 6.061743 9.834934 11.684898 6.998922 8.170391 23 C 6.750405 10.111264 11.286028 6.791769 8.238120 24 C 6.282663 9.220170 9.983604 5.626068 7.374922 25 C 4.970311 7.909992 9.023288 4.493868 6.325320 26 C 5.199202 2.365593 3.614185 2.346011 2.877621 27 C 6.351653 3.615239 2.342758 2.634353 3.660051 28 C 7.500373 4.068644 1.341868 4.015714 4.606813 29 C 7.731746 3.612035 2.345549 4.925012 4.941822 30 C 6.820810 2.344404 3.601030 4.776970 4.388189 31 C 5.519003 1.357241 4.053578 3.666246 3.354642 32 H 8.264861 6.219509 6.217057 4.910573 3.113061 33 H 6.230779 2.672157 5.813058 4.650958 2.126860 34 H 4.165287 4.757585 5.715418 0.970864 3.415612 35 H 2.839517 2.353311 6.087183 3.347200 4.019380 36 H 2.444971 7.120236 10.554790 6.062919 6.844352 37 H 4.413351 8.617859 11.381189 6.625760 7.456139 38 H 6.757350 10.686953 12.732231 8.021271 9.016809 39 H 7.105367 9.668375 9.838997 5.800375 7.710039 40 H 4.910258 7.307766 8.011660 3.629822 5.812865 41 H 6.505544 4.498513 2.585328 2.240094 3.916332 42 H 8.755655 4.498949 2.583950 5.964111 5.901734 43 H 7.252854 2.556210 4.497958 5.741225 5.043752 44 H 3.699592 2.319879 6.397015 3.345311 2.052568 45 H 3.617266 3.891601 6.706826 2.576926 2.053897 46 H 4.227877 4.804230 5.416291 2.555833 5.204302 47 H 3.541586 4.577812 6.406886 3.897639 5.934005 48 H 4.647256 3.726993 4.682568 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676391 0.000000 9 N 9.783047 11.997339 7.608336 0.000000 10 C 1.318605 1.356241 6.131519 10.833420 0.000000 11 C 2.202429 1.316531 5.757199 11.721587 2.080961 12 C 2.436013 3.585712 3.288434 9.918958 3.463417 13 C 3.210066 4.413991 2.959542 9.974470 4.227991 14 C 4.647665 5.820192 2.465137 10.012345 5.717900 15 C 5.698785 6.886926 3.135372 10.288295 6.730762 16 C 4.958172 6.459729 1.300751 8.866555 6.177223 17 C 6.433818 8.090406 2.300817 7.744261 7.690905 18 C 5.710560 7.604178 1.376173 6.844784 7.016956 19 C 8.855324 11.078881 6.466606 1.158954 9.960709 20 C 6.186068 8.270716 2.455428 5.378699 7.481506 21 C 7.164338 9.210729 3.726572 4.819530 8.417005 22 C 7.911238 10.037643 4.865501 3.500823 9.117628 23 C 7.799652 10.017830 5.071412 2.586640 8.976887 24 C 6.909435 9.159917 4.230100 3.503391 8.103382 25 C 6.047787 8.252168 2.851321 4.822609 7.314009 26 C 3.657751 4.167877 4.416634 11.330333 4.285461 27 C 4.038101 4.526795 5.178832 11.552574 4.491597 28 C 5.010356 4.954131 6.520976 12.879342 5.160722 29 C 5.603937 5.081534 7.184861 13.934208 5.624061 30 C 5.332538 4.753868 6.661158 13.758786 5.454149 31 C 4.410863 4.285672 5.338140 12.518368 4.806623 32 H 2.093596 2.144069 6.857743 10.847339 1.077169 33 H 3.225081 2.145468 6.092312 12.480974 3.138945 34 H 3.454154 5.367751 1.993141 8.157966 4.693506 35 H 5.072978 5.879991 3.315347 10.917318 6.017469 36 H 7.319818 8.950316 3.339854 7.701901 8.556267 37 H 7.536388 9.447055 4.069755 5.620792 8.769168 38 H 8.765104 10.843065 5.823334 3.479609 9.937995 39 H 7.111910 9.369860 4.865104 3.484919 8.239610 40 H 5.537866 7.720519 2.495073 5.635459 6.796519 41 H 3.975171 4.881314 4.934007 10.780683 4.541433 42 H 6.516894 5.768608 8.253556 14.943455 6.392986 43 H 6.087978 5.234869 7.413553 14.645074 6.118002 44 H 3.279277 3.905402 3.766914 10.645137 4.105478 45 H 2.600897 4.193049 2.688227 8.939107 3.801599 46 H 5.621118 7.058347 2.928415 9.534932 6.702698 47 H 6.657408 7.844357 3.442929 10.479375 7.722575 48 H 5.897778 6.796859 4.135514 11.231559 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477732 17 C 7.059143 4.642805 4.775065 3.904006 4.685375 18 C 6.701571 4.261750 4.243117 3.657463 4.328555 19 C 10.729687 8.843161 8.893766 8.885360 9.193349 20 C 7.539975 5.241860 5.256240 4.914149 5.440375 21 C 8.506247 6.291195 6.504403 6.129363 6.731580 22 C 9.463009 7.367327 7.566656 7.320513 7.834363 23 C 9.560950 7.552875 7.595347 7.511085 7.870371 24 C 8.713081 6.706190 6.560975 6.562509 6.804659 25 C 7.668930 5.507080 5.307320 5.204433 5.503991 26 C 3.275490 2.526999 1.516899 2.515761 3.005636 27 C 3.988708 3.631445 2.524608 3.556887 3.573080 28 C 4.572005 4.768036 3.792937 4.697692 4.577418 29 C 4.599148 5.104595 4.333169 5.071151 5.083535 30 C 3.985560 4.385384 3.832051 4.404260 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120547 4.448940 5.126401 6.639664 7.570835 33 H 1.077347 2.826904 3.682253 4.707015 5.885203 34 H 4.664426 2.621649 1.920091 2.500077 3.033645 35 H 4.646699 2.757424 2.158268 1.090012 2.154976 36 H 7.928153 5.584972 5.825531 4.937372 5.690488 37 H 8.663901 6.452959 6.799755 6.301020 7.018446 38 H 10.278343 8.231737 8.528914 8.252387 8.813454 39 H 9.030843 7.163060 6.898093 7.032290 7.137678 40 H 7.144275 5.017051 4.583720 4.572025 4.725212 41 H 4.483897 3.885449 2.719273 3.784179 3.663081 42 H 5.422490 6.151550 5.412470 6.114834 6.040430 43 H 4.452460 5.044189 4.676144 5.091802 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717002 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712547 3.018468 2.496352 3.709271 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935156 3.752753 2.447906 2.416839 25 C 4.140482 3.757792 2.478376 3.711030 1.397696 26 C 3.835236 6.192374 5.727608 10.276225 6.743219 27 C 4.831428 7.193719 6.540889 10.560150 7.378070 28 C 6.074135 8.471120 7.884684 11.904878 8.754094 29 C 6.521385 8.909120 8.511748 12.921327 9.526841 30 C 5.825329 8.127922 7.909868 12.698411 9.050877 31 C 4.495994 6.775060 6.558800 11.439573 7.717104 32 H 7.044162 8.467630 7.696358 10.057665 7.993662 33 H 5.482359 7.202596 7.028126 11.452197 8.019007 34 H 2.496699 4.242051 3.231400 7.103547 3.825670 35 H 2.116862 4.256750 4.325282 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596148 2.931923 37 H 4.821528 2.724502 2.720693 4.572131 2.154554 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158584 5.872344 4.619220 2.667327 3.396753 40 H 3.755212 4.025692 2.674449 4.583196 2.142991 41 H 4.854064 7.113354 6.283597 9.830543 6.939754 42 H 7.578837 9.968886 9.583964 13.944750 10.595664 43 H 6.468628 8.673087 8.597225 13.567637 9.808979 44 H 3.048888 4.665092 4.601947 9.545459 5.747025 45 H 2.623878 3.921952 3.447463 7.860595 4.309537 46 H 2.745582 4.788906 4.146486 8.476568 5.019922 47 H 2.700007 4.528856 4.396402 9.376452 5.559550 48 H 3.427347 5.715003 5.377458 10.154006 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012760 9.055330 9.014344 7.910082 6.698313 27 C 8.711412 9.628085 9.391617 8.171448 7.077126 28 C 10.088295 11.009965 10.756331 9.517867 8.443371 29 C 10.818246 11.836984 11.712195 10.533808 9.381863 30 C 10.271374 11.383817 11.419653 10.339562 9.106194 31 C 8.914009 10.045506 10.136037 9.105291 7.844636 32 H 8.885786 9.449483 9.195020 8.331487 7.694875 33 H 8.971350 10.023926 10.224416 9.401980 8.275212 34 H 5.160336 6.037525 5.860444 4.727920 3.549585 35 H 6.797826 8.060856 8.379136 7.515108 6.143220 36 H 2.914583 4.237210 5.264647 5.281278 4.286541 37 H 1.080912 2.127247 3.379594 3.861820 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296108 9.100720 8.731262 7.454524 6.457870 42 H 11.893284 12.903477 12.753146 11.555305 10.422641 43 H 10.977754 12.140526 12.261853 11.232160 9.968883 44 H 6.694122 7.868455 8.214055 7.466114 6.219140 45 H 5.285849 6.338278 6.570780 5.815872 4.650945 46 H 6.373849 7.347609 7.216186 6.057985 4.837729 47 H 6.757794 7.899577 8.039794 7.069620 5.768697 48 H 7.786301 8.873261 8.855646 7.735891 6.465811 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174327 5.768828 6.330422 6.324700 33 H 3.350748 4.241771 4.665106 4.385984 3.517368 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032100 36 H 7.235575 8.262394 9.532874 9.935541 9.105917 37 H 8.310900 9.147150 10.505843 11.119993 10.450208 38 H 10.030566 10.650315 12.032882 12.827325 12.325716 39 H 8.136520 8.216131 9.515028 10.625672 10.571228 40 H 5.880876 6.139379 7.486965 8.480754 8.301553 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433483 5.669940 6.125341 5.452812 46 H 3.359572 3.615951 4.721689 5.487572 5.324601 47 H 3.997811 4.616205 5.527940 5.915382 5.449042 48 H 2.664455 3.042321 3.799663 4.217375 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771054 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335167 5.210198 0.000000 35 H 2.797451 7.017053 4.408718 3.506187 0.000000 36 H 7.756706 9.312456 8.044087 5.277437 5.197338 37 H 9.075142 9.309740 9.028945 5.700641 6.818893 38 H 10.973154 10.250758 10.820449 7.063400 8.932380 39 H 9.408863 8.363013 9.784437 4.992168 8.045146 40 H 7.096886 7.194376 7.758631 2.738004 5.590535 41 H 3.357738 5.078013 4.935924 3.150640 4.414766 42 H 3.376615 7.020078 5.159063 6.903257 5.942122 43 H 2.128750 7.008739 3.760242 6.533407 4.522528 44 H 2.962869 5.150191 2.558229 3.528479 2.456103 45 H 4.131930 4.666074 3.717796 2.380895 3.252348 46 H 4.351816 7.433074 6.367169 2.574653 3.053682 47 H 4.501207 8.585474 6.689742 3.864960 2.512794 48 H 3.200028 7.614898 5.754168 3.670508 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278119 0.000000 38 H 4.692981 2.452542 0.000000 39 H 6.294776 4.942075 4.287950 0.000000 40 H 4.757092 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843670 10.146943 7.394910 5.468663 42 H 10.990613 12.198376 13.898498 11.608731 9.502245 43 H 9.597974 11.071201 13.048290 11.517985 9.210535 44 H 5.527585 6.687960 8.667974 8.014743 5.811966 45 H 4.821149 5.458630 7.180069 6.351163 4.310409 46 H 5.805928 6.817177 8.371370 6.278903 3.955874 47 H 5.431209 6.953965 8.829567 7.477530 5.104139 48 H 6.719113 8.079165 9.864365 7.988259 5.618635 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233620 4.705342 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380069 6.439969 6.187651 4.649091 4.322117 47 H 4.729281 6.819616 6.074926 4.773343 4.901182 48 H 3.322478 5.107265 4.707023 4.427715 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703516 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675515544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277229302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3011 1632. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1271 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000241 0.000001360 -0.000000073 2 9 0.000001323 0.000001715 0.000000604 3 9 0.000000407 0.000000313 0.000000137 4 8 0.000000027 -0.000000240 -0.000000043 5 7 0.000001312 -0.000000343 0.000000532 6 7 0.000001378 -0.000000977 0.000000742 7 7 0.000002564 -0.000000805 0.000000921 8 7 -0.000000670 0.000000137 -0.000000436 9 7 -0.000002412 -0.000003328 -0.000001133 10 6 0.000001907 -0.000001075 0.000000918 11 6 0.000002019 -0.000000092 0.000001313 12 6 0.000000936 0.000000124 0.000000368 13 6 0.000000082 0.000000545 0.000000116 14 6 0.000000007 0.000001130 -0.000000078 15 6 -0.000000798 0.000001374 -0.000000314 16 6 -0.000000295 0.000000838 -0.000000076 17 6 -0.000000678 0.000000667 -0.000000320 18 6 -0.000000794 0.000000141 -0.000000294 19 6 -0.000002238 -0.000002722 -0.000001110 20 6 -0.000001139 -0.000000691 -0.000000563 21 6 -0.000001136 -0.000000903 -0.000000498 22 6 -0.000001446 -0.000001621 -0.000000779 23 6 -0.000001760 -0.000002077 -0.000000803 24 6 -0.000001771 -0.000001846 -0.000000693 25 6 -0.000001390 -0.000001216 -0.000000646 26 6 0.000000659 0.000000676 0.000000296 27 6 0.000000392 0.000000339 0.000000208 28 6 0.000000482 0.000000759 0.000000308 29 6 0.000001165 0.000001258 0.000000469 30 6 0.000001321 0.000001623 0.000000656 31 6 0.000001004 0.000001435 0.000000455 32 1 0.000001993 -0.000001862 0.000000920 33 1 0.000002279 0.000000585 0.000001066 34 1 -0.000000325 -0.000000391 -0.000000153 35 1 0.000000200 0.000001595 0.000000108 36 1 -0.000000704 0.000000749 -0.000000332 37 1 -0.000000968 -0.000000514 -0.000000435 38 1 -0.000001548 -0.000001717 -0.000000745 39 1 -0.000001978 -0.000002232 -0.000000922 40 1 -0.000001371 -0.000001001 -0.000000682 41 1 -0.000000016 -0.000000079 -0.000000004 42 1 0.000001253 0.000001483 0.000000605 43 1 0.000001692 0.000002115 0.000000794 44 1 0.000001217 0.000000746 0.000000581 45 1 0.000000778 -0.000000133 0.000000343 46 1 -0.000001076 0.000000820 -0.000000510 47 1 -0.000001061 0.000001784 -0.000000507 48 1 -0.000000585 0.000001552 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001114 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 0.000000048 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= 7.73D-12 DEPred=-4.88D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00202 0.00291 0.00362 0.00682 Eigenvalues --- 0.00861 0.01124 0.01335 0.01688 0.01748 Eigenvalues --- 0.01830 0.01865 0.01930 0.02112 0.02122 Eigenvalues --- 0.02182 0.02190 0.02217 0.02227 0.02229 Eigenvalues --- 0.02246 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02331 0.02408 Eigenvalues --- 0.02514 0.02611 0.02908 0.03740 0.04564 Eigenvalues --- 0.04910 0.05011 0.05379 0.05448 0.05615 Eigenvalues --- 0.05701 0.05974 0.06456 0.06735 0.07129 Eigenvalues --- 0.07538 0.08193 0.08255 0.09525 0.12789 Eigenvalues --- 0.15325 0.15726 0.15764 0.15920 0.15983 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16041 0.16343 0.16642 0.17123 Eigenvalues --- 0.19154 0.19601 0.20742 0.22043 0.22179 Eigenvalues --- 0.22715 0.22931 0.22999 0.23725 0.24106 Eigenvalues --- 0.24313 0.24599 0.24861 0.24996 0.24998 Eigenvalues --- 0.25410 0.25592 0.25910 0.26018 0.27049 Eigenvalues --- 0.29459 0.29756 0.30366 0.30932 0.32157 Eigenvalues --- 0.33508 0.34576 0.34618 0.34992 0.35036 Eigenvalues --- 0.35110 0.35193 0.35398 0.35840 0.35950 Eigenvalues --- 0.35989 0.36003 0.36018 0.36033 0.36186 Eigenvalues --- 0.36440 0.36452 0.36562 0.37105 0.38356 Eigenvalues --- 0.39002 0.40568 0.41499 0.42378 0.42901 Eigenvalues --- 0.43366 0.44170 0.46112 0.46347 0.47079 Eigenvalues --- 0.47256 0.47580 0.47936 0.48079 0.48384 Eigenvalues --- 0.48837 0.50171 0.51162 0.52687 0.52863 Eigenvalues --- 0.53252 0.54001 0.54742 0.56026 0.60782 Eigenvalues --- 0.64520 0.68746 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.32043332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67008 0.32992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 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0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 -0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 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0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D115 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12052 -0.00000 0.00000 0.00000 0.00000 3.12052 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.383879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900720 8.092299 6.695095 2 9 0 -1.721949 11.017703 3.033568 3 9 0 2.311687 9.208284 -0.085583 4 8 0 1.182237 8.320719 4.471592 5 7 0 1.081372 11.279536 4.988729 6 7 0 2.355789 11.068399 5.374961 7 7 0 2.181675 13.006240 4.224086 8 7 0 -0.474762 7.323549 6.509808 9 7 0 3.565054 4.010530 12.040681 10 6 0 2.971508 12.130635 4.894063 11 6 0 0.999558 12.431915 4.301576 12 6 0 0.044964 10.310219 5.235653 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252578 8.310136 4.388829 15 6 0 -1.247072 7.079945 3.480820 16 6 0 -1.420926 7.886515 5.817135 17 6 0 -2.169437 7.369976 8.065340 18 6 0 -0.874233 7.027269 7.792966 19 6 0 2.814059 4.523566 11.322368 20 6 0 0.071306 6.388393 8.713537 21 6 0 -0.192539 6.308636 10.084392 22 6 0 0.700507 5.696732 10.942112 23 6 0 1.887080 5.154641 10.438771 24 6 0 2.164363 5.234335 9.071824 25 6 0 1.261859 5.845912 8.221752 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217021 9.191710 1.985635 28 6 0 1.306614 9.651814 0.684948 29 6 0 0.400637 10.547856 0.149011 30 6 0 -0.631536 11.001402 0.958246 31 6 0 -0.717791 10.539228 2.255859 32 1 0 4.028130 12.282176 5.038561 33 1 0 0.071159 12.800428 3.897907 34 1 0 1.026357 7.880755 5.322891 35 1 0 -2.084113 8.960739 4.117921 36 1 0 -2.727427 7.222473 8.973526 37 1 0 -1.096374 6.741489 10.489475 38 1 0 0.491461 5.641199 12.000469 39 1 0 3.081867 4.815621 8.684639 40 1 0 1.469378 5.902929 7.163657 41 1 0 1.944195 8.496030 2.372376 42 1 0 0.507750 10.883003 -0.871664 43 1 0 -1.364385 11.708307 0.598527 44 1 0 -0.909885 10.827893 5.198370 45 1 0 0.190822 9.913834 6.237838 46 1 0 -0.389448 6.452570 3.715215 47 1 0 -2.156659 6.498612 3.621127 48 1 0 -1.184042 7.378475 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378403 3.427800 5.617152 3.005362 0.000000 6 N 6.183107 4.702408 5.768840 3.121386 1.348293 7 N 7.488888 4.539812 5.745835 4.797317 2.185601 8 N 2.551585 5.223647 7.403762 2.809683 4.514982 9 N 9.329650 12.577001 13.252692 9.030319 10.427711 10 C 7.350846 5.169971 5.811400 4.230300 2.075077 11 C 6.306613 3.318800 5.600057 4.118763 1.344191 12 C 3.965627 2.910617 5.887941 2.415635 1.440378 13 C 3.993354 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790598 2.436244 3.824204 15 C 3.753796 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200381 7.107852 2.962344 4.296550 17 C 1.712920 6.230961 9.481423 5.005262 5.942891 18 C 2.538949 6.268497 8.773736 4.115046 5.456181 19 C 8.173507 11.465312 12.342621 8.000897 9.421269 20 C 3.976222 7.543759 9.507660 4.791884 6.230385 21 C 4.690740 8.615598 10.867728 6.118989 7.231769 22 C 6.061743 9.834942 11.684903 6.998929 8.170406 23 C 6.750406 10.111261 11.286024 6.791766 8.238110 24 C 6.282664 9.220157 9.983591 5.626054 7.374890 25 C 4.970312 7.909979 9.023275 4.493853 6.325289 26 C 5.199206 2.365593 3.614185 2.346011 2.877622 27 C 6.351654 3.615239 2.342758 2.634352 3.660053 28 C 7.500374 4.068644 1.341868 4.015713 4.606815 29 C 7.731749 3.612035 2.345549 4.925012 4.941824 30 C 6.820815 2.344404 3.601030 4.776969 4.388190 31 C 5.519009 1.357241 4.053578 3.666246 3.354642 32 H 8.264874 6.219509 6.217060 4.910571 3.113062 33 H 6.230794 2.672157 5.813059 4.650957 2.126860 34 H 4.165289 4.757586 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087182 3.347201 4.019381 36 H 2.444970 7.120243 10.554789 6.062922 6.844364 37 H 4.413351 8.617882 11.381204 6.625779 7.456182 38 H 6.757350 10.686968 12.732241 8.021284 9.016836 39 H 7.105369 9.668354 9.838976 5.800351 7.709989 40 H 4.910260 7.307743 8.011637 3.629790 5.812810 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901736 43 H 7.252860 2.556210 4.497958 5.741225 5.043753 44 H 3.699606 2.319880 6.397016 3.345311 2.052568 45 H 3.617279 3.891601 6.706826 2.576926 2.053897 46 H 4.227871 4.804231 5.416286 2.555832 5.204301 47 H 3.541575 4.577814 6.406882 3.897638 5.934005 48 H 4.647250 3.726994 4.682564 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676388 0.000000 9 N 9.783029 11.997320 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833400 0.000000 11 C 2.202429 1.316532 5.757196 11.721572 2.080961 12 C 2.436013 3.585712 3.288432 9.918948 3.463417 13 C 3.210066 4.413990 2.959541 9.974465 4.227991 14 C 4.647665 5.820192 2.465137 10.012344 5.717900 15 C 5.698785 6.886924 3.135375 10.288299 6.730761 16 C 4.958173 6.459731 1.300751 8.866554 6.177224 17 C 6.433827 8.090419 2.300817 7.744263 7.690915 18 C 5.710562 7.604181 1.376174 6.844784 7.016958 19 C 8.855308 11.078865 6.466605 1.158954 9.960692 20 C 6.186065 8.270714 2.455428 5.378699 7.481503 21 C 7.164361 9.210754 3.726574 4.819529 8.417029 22 C 7.911253 10.037661 4.865502 3.500823 9.117645 23 C 7.799640 10.017819 5.071411 2.586639 8.976873 24 C 6.909396 9.159879 4.230097 3.503391 8.103341 25 C 6.047749 8.252132 2.851318 4.822609 7.313970 26 C 3.657753 4.167876 4.416633 11.330328 4.285462 27 C 4.038104 4.526794 5.178831 11.552568 4.491599 28 C 5.010360 4.954130 6.520974 12.879337 5.160724 29 C 5.603940 5.081534 7.184860 13.934202 5.624063 30 C 5.332540 4.753867 6.661158 13.758781 5.454150 31 C 4.410864 4.285671 5.338140 12.518363 4.806624 32 H 2.093596 2.144069 6.857739 10.847316 1.077169 33 H 3.225081 2.145468 6.092311 12.480961 3.138945 34 H 3.454153 5.367749 1.993140 8.157962 4.693504 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319829 8.950331 3.339854 7.701904 8.556280 37 H 7.536433 9.447106 4.069760 5.620791 8.769218 38 H 8.765134 10.843098 5.823337 3.479609 9.938029 39 H 7.111848 9.369798 4.865101 3.484919 8.239543 40 H 5.537800 7.720457 2.495067 5.635459 6.796452 41 H 3.975174 4.881314 4.934005 10.780678 4.541435 42 H 6.516898 5.768608 8.253555 14.943449 6.392989 43 H 6.087980 5.234869 7.413553 14.645068 6.118003 44 H 3.279277 3.905403 3.766912 10.645128 4.105478 45 H 2.600896 4.193049 2.688224 8.939096 3.801598 46 H 5.621117 7.058343 2.928418 9.534938 6.702696 47 H 6.657407 7.844356 3.442931 10.479382 7.722574 48 H 5.897779 6.796857 4.135516 11.231563 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642814 4.775069 3.904006 4.685370 18 C 6.701574 4.261753 4.243118 3.657463 4.328555 19 C 10.729674 8.843152 8.893762 8.885359 9.193353 20 C 7.539974 5.241859 5.256239 4.914149 5.440376 21 C 8.506269 6.291212 6.504413 6.129366 6.731577 22 C 9.463025 7.367339 7.566663 7.320515 7.834362 23 C 9.560940 7.552868 7.595344 7.511085 7.870374 24 C 8.713048 6.706166 6.560961 6.562506 6.804667 25 C 7.668899 5.507055 5.307306 5.204430 5.503999 26 C 3.275490 2.526999 1.516899 2.515761 3.005634 27 C 3.988709 3.631445 2.524607 3.556885 3.573077 28 C 4.572006 4.768037 3.792937 4.697691 4.577414 29 C 4.599149 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126400 6.639664 7.570834 33 H 1.077347 2.826904 3.682253 4.707016 5.885203 34 H 4.664424 2.621648 1.920091 2.500077 3.033645 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928166 5.584982 5.825535 4.937372 5.690482 37 H 8.663947 6.452994 6.799776 6.301026 7.018441 38 H 10.278372 8.231758 8.528927 8.252391 8.813450 39 H 9.030791 7.163023 6.898070 7.032285 7.137690 40 H 7.144221 5.017007 4.583693 4.572019 4.725226 41 H 4.483898 3.885450 2.719273 3.784177 3.663077 42 H 5.422491 6.151551 5.412470 6.114834 6.040428 43 H 4.452460 5.044190 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166499 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520992 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743219 27 C 4.831427 7.193720 6.540889 10.560145 7.378069 28 C 6.074134 8.471121 7.884684 11.904873 8.754092 29 C 6.521385 8.909122 8.511749 12.921322 9.526840 30 C 5.825330 8.127926 7.909870 12.698406 9.050877 31 C 4.495995 6.775065 6.558802 11.439569 7.717105 32 H 7.044163 8.467640 7.696360 10.057645 7.993659 33 H 5.482362 7.202608 7.028130 11.452186 8.019007 34 H 2.496699 4.242054 3.231401 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821532 2.724498 2.720694 4.572130 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619220 2.667327 3.396753 40 H 3.755209 4.025696 2.674450 4.583196 2.142991 41 H 4.854062 7.113353 6.283597 9.830538 6.939752 42 H 7.578837 9.968888 9.583964 13.944745 10.595663 43 H 6.468629 8.673091 8.597227 13.567632 9.808979 44 H 3.048891 4.665102 4.601950 9.545452 5.747024 45 H 2.623880 3.921964 3.447467 7.860586 4.309536 46 H 2.745581 4.788902 4.146486 8.476573 5.019924 47 H 2.700006 4.528848 4.396400 9.376457 5.559551 48 H 3.427346 5.714999 5.377458 10.154010 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012769 9.055337 9.014341 7.910068 6.698299 27 C 8.711420 9.628091 9.391614 8.171435 7.077113 28 C 10.088303 11.009971 10.756327 9.517854 8.443359 29 C 10.818255 11.836991 11.712192 10.533795 9.381851 30 C 10.271384 11.383824 11.419650 10.339549 9.106182 31 C 8.914019 10.045513 10.136034 9.105278 7.844623 32 H 8.885812 9.449501 9.195005 8.331441 7.694833 33 H 8.971371 10.023941 10.224408 9.401951 8.275185 34 H 5.160346 6.037531 5.860442 4.727907 3.549570 35 H 6.797830 8.060858 8.379135 7.515104 6.143216 36 H 2.914580 4.237209 5.264650 5.281284 4.286546 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296115 9.100725 8.731258 7.454511 6.457856 42 H 11.893293 12.903483 12.753142 11.555293 10.422628 43 H 10.977764 12.140534 12.261850 11.232148 9.968871 44 H 6.694138 7.868466 8.214049 7.466093 6.219119 45 H 5.285869 6.338291 6.570773 5.815846 4.650917 46 H 6.373846 7.347608 7.216191 6.057996 4.837740 47 H 6.757785 7.899572 8.039798 7.069634 5.768711 48 H 7.786299 8.873260 8.855650 7.735897 6.465818 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174328 5.768830 6.330424 6.324701 33 H 3.350748 4.241772 4.665107 4.385984 3.517368 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235578 8.262395 9.532875 9.935544 9.105921 37 H 8.310919 9.147167 10.505860 11.120012 10.450228 38 H 10.030578 10.650326 12.032893 12.827337 12.325729 39 H 8.136498 8.216109 9.515006 10.625651 10.571207 40 H 5.880851 6.139354 7.486942 8.480732 8.301530 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615947 4.721684 5.487568 5.324599 47 H 3.997810 4.616202 5.527937 5.915381 5.449042 48 H 2.664454 3.042318 3.799659 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771054 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335165 5.210198 0.000000 35 H 2.797452 7.017053 4.408720 3.506186 0.000000 36 H 7.756710 9.312470 8.044101 5.277440 5.197338 37 H 9.075163 9.309792 9.028989 5.700658 6.818900 38 H 10.973167 10.250794 10.820477 7.063411 8.932384 39 H 9.408841 8.362939 9.784391 4.992146 8.045140 40 H 7.096862 7.194305 7.758584 2.737971 5.590529 41 H 3.357738 5.078014 4.935925 3.150639 4.414765 42 H 3.376615 7.020080 5.159064 6.903257 5.942122 43 H 2.128750 7.008740 3.760242 6.533407 4.522529 44 H 2.962870 5.150191 2.558230 3.528479 2.456104 45 H 4.131931 4.666073 3.717797 2.380894 3.252348 46 H 4.351815 7.433071 6.367168 2.574653 3.053682 47 H 4.501208 8.585473 6.689743 3.864959 2.512795 48 H 3.200028 7.614897 5.754168 3.670508 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278108 0.000000 38 H 4.692978 2.452541 0.000000 39 H 6.294783 4.942075 4.287950 0.000000 40 H 4.757099 4.283378 4.941617 2.468956 0.000000 41 H 8.186646 8.843685 10.146953 7.394888 5.468637 42 H 10.990615 12.198395 13.898510 11.608709 9.502224 43 H 9.597979 11.071222 13.048304 11.517963 9.210513 44 H 5.527596 6.687994 8.667994 8.014710 5.811929 45 H 4.821161 5.458669 7.180092 6.351123 4.310360 46 H 5.805923 6.817171 8.371366 6.278918 3.955894 47 H 5.431200 6.953948 8.829556 7.477551 5.104165 48 H 6.719108 8.079162 9.864362 7.988269 5.618646 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439965 6.187650 4.649092 4.322116 47 H 4.729277 6.819613 6.074926 4.773344 4.901182 48 H 3.322475 5.107262 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675861394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277575154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 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 -0.000000282 0.000001413 -0.000000054 2 9 0.000001245 0.000001720 0.000000683 3 9 0.000000299 0.000000364 0.000000241 4 8 -0.000000057 -0.000000226 -0.000000072 5 7 0.000001416 -0.000000342 0.000000773 6 7 0.000001530 -0.000001062 0.000000660 7 7 0.000002379 -0.000000701 0.000001186 8 7 -0.000000564 0.000000144 -0.000000212 9 7 -0.000002429 -0.000003344 -0.000001145 10 6 0.000001798 -0.000001270 0.000000860 11 6 0.000002146 0.000000080 0.000000843 12 6 0.000000929 0.000000162 0.000000439 13 6 0.000000330 0.000000410 0.000000276 14 6 -0.000000041 0.000001111 -0.000000102 15 6 -0.000000776 0.000001302 -0.000000370 16 6 -0.000000358 0.000000824 -0.000000119 17 6 -0.000000555 0.000000668 -0.000000307 18 6 -0.000000907 0.000000091 -0.000000440 19 6 -0.000002051 -0.000002823 -0.000000927 20 6 -0.000001185 -0.000000641 -0.000000541 21 6 -0.000001161 -0.000000884 -0.000000491 22 6 -0.000001540 -0.000001528 -0.000000703 23 6 -0.000001840 -0.000002039 -0.000000851 24 6 -0.000001744 -0.000001883 -0.000000855 25 6 -0.000001365 -0.000001218 -0.000000685 26 6 0.000000615 0.000000694 0.000000365 27 6 0.000000489 0.000000351 0.000000044 28 6 0.000000576 0.000000744 0.000000166 29 6 0.000001110 0.000001240 0.000000579 30 6 0.000001402 0.000001621 0.000000507 31 6 0.000000994 0.000001477 0.000000370 32 1 0.000001977 -0.000001864 0.000000950 33 1 0.000002222 0.000000548 0.000001056 34 1 -0.000000375 -0.000000314 -0.000000159 35 1 0.000000190 0.000001656 0.000000089 36 1 -0.000000681 0.000000752 -0.000000360 37 1 -0.000000943 -0.000000489 -0.000000451 38 1 -0.000001529 -0.000001708 -0.000000726 39 1 -0.000001967 -0.000002275 -0.000000926 40 1 -0.000001395 -0.000001038 -0.000000662 41 1 -0.000000012 -0.000000089 0.000000026 42 1 0.000001252 0.000001477 0.000000635 43 1 0.000001696 0.000002105 0.000000811 44 1 0.000001181 0.000000745 0.000000562 45 1 0.000000732 -0.000000137 0.000000367 46 1 -0.000001078 0.000000818 -0.000000507 47 1 -0.000001081 0.000001786 -0.000000503 48 1 -0.000000595 0.000001570 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001114 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 0.000000035 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= -9.09D-12 DEPred=-1.38D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00218 0.00291 0.00360 0.00683 Eigenvalues --- 0.00859 0.01125 0.01334 0.01690 0.01736 Eigenvalues --- 0.01826 0.01863 0.01930 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02228 Eigenvalues --- 0.02245 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02331 0.02405 Eigenvalues --- 0.02513 0.02610 0.02883 0.03745 0.04566 Eigenvalues --- 0.04854 0.05006 0.05382 0.05435 0.05610 Eigenvalues --- 0.05701 0.05984 0.06453 0.06727 0.07235 Eigenvalues --- 0.07510 0.08199 0.08251 0.09524 0.12784 Eigenvalues --- 0.15200 0.15661 0.15741 0.15920 0.15981 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16039 0.16312 0.16639 0.17114 Eigenvalues --- 0.19123 0.19606 0.20745 0.22042 0.22117 Eigenvalues --- 0.22724 0.22857 0.22994 0.23712 0.24129 Eigenvalues --- 0.24332 0.24598 0.24820 0.24993 0.24997 Eigenvalues --- 0.25335 0.25594 0.25912 0.25996 0.27114 Eigenvalues --- 0.29429 0.29743 0.30422 0.30951 0.32170 Eigenvalues --- 0.33529 0.34606 0.34614 0.34995 0.35037 Eigenvalues --- 0.35109 0.35211 0.35401 0.35839 0.35950 Eigenvalues --- 0.35988 0.36003 0.36018 0.36033 0.36186 Eigenvalues --- 0.36441 0.36456 0.36572 0.37118 0.38402 Eigenvalues --- 0.38997 0.40610 0.41549 0.42386 0.42896 Eigenvalues --- 0.43263 0.44134 0.46104 0.46203 0.47074 Eigenvalues --- 0.47256 0.47582 0.47944 0.48098 0.48353 Eigenvalues --- 0.48822 0.50168 0.51167 0.52710 0.52847 Eigenvalues --- 0.53175 0.54001 0.54699 0.56015 0.60822 Eigenvalues --- 0.64357 0.68580 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.35589956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66526714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89367 D7 -2.97416 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 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0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 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=-6.828616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900713 8.092308 6.695096 2 9 0 -1.721954 11.017694 3.033564 3 9 0 2.311701 9.208298 -0.085576 4 8 0 1.182242 8.320724 4.471595 5 7 0 1.081360 11.279542 4.988731 6 7 0 2.355778 11.068412 5.374964 7 7 0 2.181653 13.006254 4.224091 8 7 0 -0.474760 7.323542 6.509804 9 7 0 3.565045 4.010509 12.040678 10 6 0 2.971491 12.130652 4.894067 11 6 0 0.999539 12.431921 4.301579 12 6 0 0.044957 10.310219 5.235653 13 6 0 0.064278 9.133272 4.230944 14 6 0 -1.252573 8.310130 4.388826 15 6 0 -1.247059 7.079938 3.480818 16 6 0 -1.420923 7.886511 5.817133 17 6 0 -2.169430 7.369986 8.065341 18 6 0 -0.874229 7.027270 7.792964 19 6 0 2.814052 4.523550 11.322365 20 6 0 0.071308 6.388392 8.713535 21 6 0 -0.192515 6.308678 10.084398 22 6 0 0.700528 5.696770 10.942117 23 6 0 1.887076 5.154631 10.438769 24 6 0 2.164337 5.234281 9.071815 25 6 0 1.261837 5.845864 8.221743 26 6 0 0.183834 9.635117 2.804465 27 6 0 1.217029 9.191717 1.985639 28 6 0 1.306623 9.651822 0.684952 29 6 0 0.400644 10.547860 0.149013 30 6 0 -0.631535 11.001400 0.958244 31 6 0 -0.717791 10.539224 2.255857 32 1 0 4.028112 12.282200 5.038565 33 1 0 0.071138 12.800429 3.897910 34 1 0 1.026361 7.880757 5.322892 35 1 0 -2.084111 8.960729 4.117914 36 1 0 -2.727418 7.222486 8.973530 37 1 0 -1.096329 6.741571 10.489484 38 1 0 0.491500 5.641271 12.000479 39 1 0 3.081823 4.815530 8.684624 40 1 0 1.469339 5.902848 7.163643 41 1 0 1.944206 8.496040 2.372382 42 1 0 0.507757 10.883008 -0.871662 43 1 0 -1.364386 11.708301 0.598524 44 1 0 -0.909895 10.827887 5.198368 45 1 0 0.190815 9.913835 6.237838 46 1 0 -0.389433 6.452566 3.715218 47 1 0 -2.156644 6.498602 3.621122 48 1 0 -1.184024 7.378466 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832616 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654745 4.216151 4.778208 0.000000 5 N 5.378387 3.427800 5.617151 3.005364 0.000000 6 N 6.183094 4.702406 5.768836 3.121387 1.348293 7 N 7.488870 4.539810 5.745834 4.797319 2.185601 8 N 2.551585 5.223648 7.403763 2.809684 4.514987 9 N 9.329649 12.577007 13.252695 9.030322 10.427727 10 C 7.350831 5.169968 5.811396 4.230302 2.075077 11 C 6.306595 3.318799 5.600057 4.118765 1.344191 12 C 3.965612 2.910617 5.887941 2.415635 1.440378 13 C 3.993348 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790599 2.436244 3.824204 15 C 3.753805 3.991427 5.469356 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296548 17 C 1.712921 6.230955 9.481423 5.005259 5.942878 18 C 2.538948 6.268494 8.773736 4.115045 5.456177 19 C 8.173505 11.465316 12.342623 8.000899 9.421283 20 C 3.976221 7.543759 9.507660 4.791883 6.230387 21 C 4.690740 8.615583 10.867717 6.118974 7.231740 22 C 6.061743 9.834931 11.684893 6.998917 8.170385 23 C 6.750405 10.111265 11.286025 6.791768 8.238120 24 C 6.282662 9.220174 9.983604 5.626071 7.374930 25 C 4.970310 7.909996 9.023288 4.493872 6.325330 26 C 5.199202 2.365593 3.614185 2.346011 2.877621 27 C 6.351653 3.615240 2.342758 2.634353 3.660052 28 C 7.500373 4.068644 1.341867 4.015714 4.606813 29 C 7.731746 3.612035 2.345548 4.925012 4.941822 30 C 6.820811 2.344404 3.601030 4.776970 4.388188 31 C 5.519003 1.357241 4.053578 3.666246 3.354641 32 H 8.264860 6.219506 6.217054 4.910572 3.113061 33 H 6.230775 2.672155 5.813062 4.650959 2.126861 34 H 4.165286 4.757586 5.715417 0.970864 3.415615 35 H 2.839518 2.353312 6.087182 3.347201 4.019380 36 H 2.444971 7.120236 10.554789 6.062919 6.844349 37 H 4.413352 8.617853 11.381182 6.625753 7.456125 38 H 6.757350 10.686949 12.732225 8.021265 9.016798 39 H 7.105367 9.668381 9.839000 5.800380 7.710054 40 H 4.910257 7.307773 8.011663 3.629831 5.812882 41 H 6.505544 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901734 43 H 7.252855 2.556210 4.497958 5.741225 5.043751 44 H 3.699587 2.319881 6.397017 3.345311 2.052568 45 H 3.617263 3.891602 6.706825 2.576925 2.053897 46 H 4.227878 4.804233 5.416292 2.555832 5.204302 47 H 3.541589 4.577813 6.406885 3.897639 5.934005 48 H 4.647259 3.726996 4.682565 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829478 6.676393 0.000000 9 N 9.783050 11.997342 7.608335 0.000000 10 C 1.318605 1.356241 6.131522 10.833424 0.000000 11 C 2.202430 1.316531 5.757200 11.721589 2.080961 12 C 2.436013 3.585712 3.288435 9.918958 3.463417 13 C 3.210066 4.413990 2.959542 9.974468 4.227991 14 C 4.647665 5.820191 2.465137 10.012343 5.717900 15 C 5.698785 6.886925 3.135370 10.288291 6.730762 16 C 4.958173 6.459729 1.300751 8.866554 6.177223 17 C 6.433817 8.090404 2.300817 7.744261 7.690903 18 C 5.710561 7.604178 1.376173 6.844784 7.016957 19 C 8.855327 11.078884 6.466605 1.158954 9.960713 20 C 6.186069 8.270717 2.455428 5.378699 7.481508 21 C 7.164331 9.210721 3.726571 4.819529 8.416998 22 C 7.911232 10.037637 4.865500 3.500823 9.117622 23 C 7.799655 10.017833 5.071411 2.586639 8.976890 24 C 6.909446 9.159928 4.230100 3.503390 8.103395 25 C 6.047799 8.252180 2.851321 4.822609 7.314022 26 C 3.657751 4.167875 4.416635 11.330332 4.285460 27 C 4.038101 4.526793 5.178832 11.552571 4.491596 28 C 5.010356 4.954129 6.520975 12.879340 5.160720 29 C 5.603935 5.081531 7.184861 13.934205 5.624058 30 C 5.332536 4.753863 6.661159 13.758785 5.454145 31 C 4.410861 4.285669 5.338141 12.518368 4.806620 32 H 2.093596 2.144069 6.857746 10.847344 1.077169 33 H 3.225082 2.145468 6.092313 12.480975 3.138945 34 H 3.454158 5.367753 1.993141 8.157964 4.693509 35 H 5.072979 5.879990 3.315347 10.917317 6.017469 36 H 7.319816 8.950313 3.339854 7.701901 8.556265 37 H 7.536373 9.447040 4.069753 5.620792 8.769153 38 H 8.765093 10.843053 5.823333 3.479609 9.937984 39 H 7.111929 9.369878 4.865105 3.484919 8.239631 40 H 5.537888 7.720539 2.495074 5.635459 6.796542 41 H 3.975171 4.881314 4.934006 10.780680 4.541433 42 H 6.516892 5.768604 8.253556 14.943452 6.392982 43 H 6.087976 5.234864 7.413554 14.645073 6.117997 44 H 3.279277 3.905402 3.766914 10.645136 4.105478 45 H 2.600897 4.193050 2.688228 8.939106 3.801599 46 H 5.621119 7.058346 2.928411 9.534926 6.702698 47 H 6.657408 7.844356 3.442927 10.479372 7.722574 48 H 5.897777 6.796857 4.135512 11.231554 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368081 2.891588 2.505241 1.499285 2.477732 17 C 7.059140 4.642802 4.775064 3.904006 4.685376 18 C 6.701570 4.261748 4.243116 3.657463 4.328554 19 C 10.729689 8.843160 8.893765 8.885358 9.193345 20 C 7.539975 5.241859 5.256239 4.914148 5.440373 21 C 8.506239 6.291188 6.504399 6.129361 6.731580 22 C 9.463003 7.367321 7.566652 7.320511 7.834362 23 C 9.560951 7.552874 7.595346 7.511084 7.870368 24 C 8.713090 6.706196 6.560977 6.562508 6.804654 25 C 7.668940 5.507086 5.307323 5.204433 5.503986 26 C 3.275490 2.526999 1.516899 2.515761 3.005636 27 C 3.988709 3.631445 2.524608 3.556886 3.573080 28 C 4.572006 4.768037 3.792937 4.697692 4.577418 29 C 4.599148 5.104596 4.333169 5.071152 5.083536 30 C 3.985558 4.385385 3.832051 4.404261 4.703203 31 C 3.273607 3.084383 2.547411 3.131200 3.707738 32 H 3.120547 4.448941 5.126400 6.639664 7.570834 33 H 1.077347 2.826904 3.682254 4.707015 5.885204 34 H 4.664428 2.621650 1.920091 2.500076 3.033642 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928149 5.584969 5.825529 4.937372 5.690489 37 H 8.663886 6.452947 6.799748 6.301017 7.018448 38 H 10.278332 8.231728 8.528908 8.252385 8.813454 39 H 9.030859 7.163070 6.898097 7.032290 7.137671 40 H 7.144292 5.017063 4.583728 4.572026 4.725204 41 H 4.483899 3.885449 2.719273 3.784178 3.663079 42 H 5.422490 6.151550 5.412470 6.114834 6.040431 43 H 4.452458 5.044190 4.676144 5.091803 5.453727 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712547 3.018469 2.496352 3.709271 1.398292 22 C 5.963304 4.394559 3.763941 2.447042 2.416782 23 C 6.305993 5.195786 4.258153 1.427687 2.792062 24 C 5.520994 4.935155 3.752753 2.447906 2.416839 25 C 4.140482 3.757791 2.478376 3.711030 1.397696 26 C 3.835236 6.192373 5.727608 10.276224 6.743218 27 C 4.831428 7.193719 6.540888 10.560148 7.378069 28 C 6.074135 8.471120 7.884683 11.904876 8.754092 29 C 6.521385 8.909120 8.511748 12.921325 9.526840 30 C 5.825330 8.127922 7.909868 12.698410 9.050877 31 C 4.495995 6.775060 6.558800 11.439573 7.717104 32 H 7.044162 8.467629 7.696359 10.057670 7.993665 33 H 5.482358 7.202592 7.028124 11.452198 8.019006 34 H 2.496699 4.242051 3.231399 7.103545 3.825669 35 H 2.116862 4.256750 4.325283 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596148 2.931923 37 H 4.821527 2.724504 2.720693 4.572131 2.154554 38 H 6.850711 5.055127 4.635665 2.665218 3.396874 39 H 6.158584 5.872343 4.619220 2.667327 3.396753 40 H 3.755213 4.025691 2.674449 4.583196 2.142991 41 H 4.854063 7.113353 6.283596 9.830540 6.939752 42 H 7.578837 9.968886 9.583963 13.944748 10.595663 43 H 6.468628 8.673087 8.597225 13.567636 9.808979 44 H 3.048887 4.665088 4.601945 9.545459 5.747023 45 H 2.623878 3.921950 3.447462 7.860595 4.309537 46 H 2.745581 4.788906 4.146483 8.476562 5.019918 47 H 2.700008 4.528858 4.396402 9.376449 5.559549 48 H 3.427347 5.715004 5.377457 10.154001 6.477988 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012756 9.055326 9.014343 7.910084 6.698315 27 C 8.711408 9.628080 9.391615 8.171449 7.077128 28 C 10.088291 11.009961 10.756328 9.517868 8.443373 29 C 10.818243 11.836980 11.712194 10.533809 9.381865 30 C 10.271371 11.383814 11.419652 10.339565 9.106197 31 C 8.914005 10.045502 10.136036 9.105294 7.844639 32 H 8.885779 9.449478 9.195024 8.331502 7.694889 33 H 8.971342 10.023919 10.224417 9.401988 8.275220 34 H 5.160332 6.037521 5.860443 4.727923 3.549588 35 H 6.797826 8.060855 8.379135 7.515108 6.143220 36 H 2.914585 4.237211 5.264647 5.281277 4.286539 37 H 1.080912 2.127247 3.379594 3.861820 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861400 3.385378 2.138019 1.079760 41 H 8.296103 9.100715 8.731259 7.454525 6.457871 42 H 11.893280 12.903473 12.753144 11.555306 10.422642 43 H 10.977751 12.140523 12.261852 11.232163 9.968886 44 H 6.694115 7.868448 8.214054 7.466118 6.219145 45 H 5.285841 6.338271 6.570779 5.815878 4.650952 46 H 6.373847 7.347606 7.216181 6.057978 4.837721 47 H 6.757796 7.899578 8.039791 7.069614 5.768690 48 H 7.786300 8.873259 8.855642 7.735885 6.465805 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768824 6.330417 6.324695 33 H 3.350749 4.241774 4.665109 4.385986 3.517369 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874415 4.944205 4.032100 36 H 7.235574 8.262394 9.532874 9.935541 9.105917 37 H 8.310893 9.147143 10.505836 11.119987 10.450202 38 H 10.030560 10.650309 12.032876 12.827320 12.325711 39 H 8.136524 8.216135 9.515031 10.625676 10.571233 40 H 5.880883 6.139384 7.486970 8.480759 8.301558 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669940 6.125342 5.452813 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997811 4.616204 5.527939 5.915383 5.449043 48 H 2.664455 3.042319 3.799662 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335170 5.210201 0.000000 35 H 2.797452 7.017052 4.408718 3.506186 0.000000 36 H 7.756706 9.312455 8.044083 5.277436 5.197339 37 H 9.075136 9.309725 9.028931 5.700634 6.818891 38 H 10.973149 10.250747 10.820438 7.063395 8.932379 39 H 9.408868 8.363036 9.784450 4.992172 8.045146 40 H 7.096893 7.194400 7.758646 2.738013 5.590536 41 H 3.357738 5.078011 4.935927 3.150639 4.414765 42 H 3.376615 7.020072 5.159065 6.903257 5.942121 43 H 2.128750 7.008734 3.760241 6.533408 4.522529 44 H 2.962871 5.150191 2.558229 3.528479 2.456103 45 H 4.131931 4.666075 3.717797 2.380896 3.252349 46 H 4.351819 7.433073 6.367170 2.574649 3.053682 47 H 4.501208 8.585473 6.689742 3.864957 2.512794 48 H 3.200031 7.614895 5.754170 3.670504 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278124 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294774 4.942075 4.287950 0.000000 40 H 4.757089 4.283378 4.941617 2.468957 0.000000 41 H 8.186645 8.843662 10.146937 7.394913 5.468668 42 H 10.990613 12.198370 13.898492 11.608734 9.502250 43 H 9.597975 11.071195 13.048285 11.517989 9.210541 44 H 5.527581 6.687948 8.667965 8.014751 5.811976 45 H 4.821146 5.458616 7.180059 6.351173 4.310423 46 H 5.805927 6.817177 8.371368 6.278893 3.955863 47 H 5.431212 6.953970 8.829570 7.477521 5.104128 48 H 6.719114 8.079166 9.864364 7.988252 5.618627 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233622 4.705344 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322115 47 H 4.729279 6.819616 6.074927 4.773343 4.901182 48 H 3.322474 5.107265 4.707026 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703516 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675865794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277579544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000019 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3451 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000210 0.000001400 -0.000000135 2 9 0.000001430 0.000001656 0.000000556 3 9 0.000000487 0.000000288 0.000000071 4 8 -0.000000110 -0.000000225 -0.000000020 5 7 0.000001426 -0.000000155 0.000000641 6 7 0.000001150 -0.000001011 0.000000585 7 7 0.000002508 -0.000000636 0.000001102 8 7 -0.000000780 0.000000274 -0.000000501 9 7 -0.000002410 -0.000003334 -0.000001128 10 6 0.000002028 -0.000001209 0.000000908 11 6 0.000001968 -0.000000355 0.000001130 12 6 0.000000998 0.000000233 0.000000436 13 6 0.000000173 0.000000577 -0.000000024 14 6 -0.000000161 0.000001099 -0.000000051 15 6 -0.000000740 0.000001386 -0.000000327 16 6 -0.000000153 0.000000787 -0.000000154 17 6 -0.000000745 0.000000686 -0.000000276 18 6 -0.000000663 0.000000035 -0.000000326 19 6 -0.000002143 -0.000002778 -0.000001018 20 6 -0.000001068 -0.000000732 -0.000000486 21 6 -0.000001204 -0.000000860 -0.000000634 22 6 -0.000001489 -0.000001608 -0.000000715 23 6 -0.000001759 -0.000002083 -0.000000812 24 6 -0.000001729 -0.000001850 -0.000000775 25 6 -0.000001511 -0.000001123 -0.000000681 26 6 0.000000604 0.000000771 0.000000185 27 6 0.000000214 0.000000446 0.000000324 28 6 0.000000574 0.000000630 0.000000454 29 6 0.000001086 0.000001328 0.000000406 30 6 0.000001225 0.000001652 0.000000757 31 6 0.000001145 0.000001233 0.000000649 32 1 0.000002001 -0.000001840 0.000000936 33 1 0.000002293 0.000000547 0.000001076 34 1 -0.000000301 -0.000000361 -0.000000147 35 1 0.000000275 0.000001570 0.000000130 36 1 -0.000000718 0.000000741 -0.000000285 37 1 -0.000000969 -0.000000527 -0.000000443 38 1 -0.000001551 -0.000001733 -0.000000703 39 1 -0.000001957 -0.000002240 -0.000000921 40 1 -0.000001381 -0.000001002 -0.000000637 41 1 -0.000000016 -0.000000071 -0.000000045 42 1 0.000001263 0.000001506 0.000000533 43 1 0.000001688 0.000002129 0.000000772 44 1 0.000001271 0.000000713 0.000000583 45 1 0.000000748 -0.000000094 0.000000316 46 1 -0.000001121 0.000000822 -0.000000533 47 1 -0.000001062 0.000001774 -0.000000518 48 1 -0.000000605 0.000001546 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000055 Search for a local minimum. Step number 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= 6.82D-12 DEPred=-6.83D-12 R=-9.99D-01 Trust test=-9.99D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00174 0.00296 0.00364 0.00686 Eigenvalues --- 0.00865 0.01124 0.01333 0.01690 0.01743 Eigenvalues --- 0.01829 0.01864 0.01930 0.02112 0.02123 Eigenvalues --- 0.02182 0.02190 0.02217 0.02226 0.02229 Eigenvalues --- 0.02245 0.02256 0.02261 0.02267 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02331 0.02406 Eigenvalues --- 0.02513 0.02613 0.02886 0.03747 0.04565 Eigenvalues --- 0.04911 0.05014 0.05378 0.05446 0.05606 Eigenvalues --- 0.05701 0.05976 0.06460 0.06735 0.07221 Eigenvalues --- 0.07575 0.08196 0.08283 0.09529 0.12786 Eigenvalues --- 0.15251 0.15628 0.15747 0.15921 0.15982 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16022 0.16040 0.16302 0.16652 0.17118 Eigenvalues --- 0.19108 0.19586 0.20756 0.22041 0.22171 Eigenvalues --- 0.22714 0.22890 0.22996 0.23703 0.24141 Eigenvalues --- 0.24322 0.24597 0.24849 0.24993 0.24997 Eigenvalues --- 0.25374 0.25624 0.25916 0.26019 0.27135 Eigenvalues --- 0.29488 0.29750 0.30424 0.30983 0.32196 Eigenvalues --- 0.33530 0.34610 0.34623 0.34995 0.35036 Eigenvalues --- 0.35110 0.35216 0.35401 0.35840 0.35951 Eigenvalues --- 0.35990 0.36003 0.36018 0.36031 0.36185 Eigenvalues --- 0.36440 0.36457 0.36578 0.37110 0.38382 Eigenvalues --- 0.39007 0.40657 0.41553 0.42394 0.42899 Eigenvalues --- 0.43351 0.44110 0.46108 0.46289 0.47043 Eigenvalues --- 0.47257 0.47585 0.47945 0.48115 0.48350 Eigenvalues --- 0.48829 0.50216 0.51273 0.52790 0.52820 Eigenvalues --- 0.53148 0.53983 0.54699 0.56032 0.60840 Eigenvalues --- 0.64387 0.68736 1.28783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.20185607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68233856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 -0.00000 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D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.939400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900738 8.092268 6.695088 2 9 0 -1.721937 11.017722 3.033580 3 9 0 2.311662 9.208262 -0.085595 4 8 0 1.182227 8.320703 4.471583 5 7 0 1.081397 11.279520 4.988725 6 7 0 2.355814 11.068366 5.374947 7 7 0 2.181714 13.006215 4.224084 8 7 0 -0.474765 7.323561 6.509813 9 7 0 3.565075 4.010582 12.040694 10 6 0 2.971542 12.130598 4.894051 11 6 0 0.999591 12.431904 4.301579 12 6 0 0.044978 10.310215 5.235654 13 6 0 0.064273 9.133269 4.230942 14 6 0 -1.252588 8.310146 4.388833 15 6 0 -1.247101 7.079960 3.480817 16 6 0 -1.420933 7.886518 5.817138 17 6 0 -2.169454 7.369945 8.065331 18 6 0 -0.874242 7.027261 7.792965 19 6 0 2.814074 4.523607 11.322378 20 6 0 0.071301 6.388395 8.713538 21 6 0 -0.192580 6.308569 10.084383 22 6 0 0.700472 5.696678 10.942105 23 6 0 1.887089 5.154668 10.438779 24 6 0 2.164406 5.234428 9.071843 25 6 0 1.261896 5.845993 8.221768 26 6 0 0.183826 9.635114 2.804464 27 6 0 1.217006 9.191697 1.985629 28 6 0 1.306598 9.651802 0.684942 29 6 0 0.400629 10.547856 0.149011 30 6 0 -0.631535 11.001413 0.958252 31 6 0 -0.717788 10.539237 2.255864 32 1 0 4.028166 12.282125 5.038541 33 1 0 0.071192 12.800429 3.897920 34 1 0 1.026350 7.880747 5.322886 35 1 0 -2.084119 8.960758 4.117934 36 1 0 -2.727448 7.222430 8.973513 37 1 0 -1.096450 6.741356 10.489457 38 1 0 0.491397 5.641092 12.000454 39 1 0 3.081944 4.815777 8.684667 40 1 0 1.469445 5.903061 7.163682 41 1 0 1.944175 8.496008 2.372364 42 1 0 0.507739 10.883003 -0.871664 43 1 0 -1.364378 11.708326 0.598538 44 1 0 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6.230976 9.481424 5.005270 5.942921 18 C 2.538949 6.268501 8.773737 4.115049 5.456188 19 C 8.173509 11.465300 12.342620 8.000891 9.421236 20 C 3.976222 7.543758 9.507661 4.791884 6.230379 21 C 4.690739 8.615618 10.867746 6.119012 7.231811 22 C 6.061743 9.834955 11.684919 6.998947 8.170432 23 C 6.750408 10.111252 11.286024 6.791762 8.238084 24 C 6.282667 9.220128 9.983572 5.626025 7.374815 25 C 4.970315 7.909951 9.023256 4.493821 6.325216 26 C 5.199217 2.365593 3.614185 2.346010 2.877621 27 C 6.351659 3.615239 2.342758 2.634352 3.660052 28 C 7.500379 4.068644 1.341868 4.015712 4.606814 29 C 7.731756 3.612035 2.345549 4.925011 4.941823 30 C 6.820828 2.344404 3.601030 4.776969 4.388189 31 C 5.519024 1.357241 4.053578 3.666246 3.354641 32 H 8.264912 6.219507 6.217057 4.910568 3.113061 33 H 6.230835 2.672161 5.813068 4.650960 2.126860 34 H 4.165297 4.757585 5.715417 0.970864 3.415604 35 H 2.839518 2.353316 6.087183 3.347200 4.019381 36 H 2.444968 7.120259 10.554790 6.062931 6.844400 37 H 4.413350 8.617925 11.381238 6.625821 7.456272 38 H 6.757348 10.686993 12.732268 8.021313 9.016890 39 H 7.105372 9.668308 9.838941 5.800303 7.709874 40 H 4.910266 7.307695 8.011598 3.629722 5.812687 41 H 6.505546 4.498513 2.585327 2.240093 3.916334 42 H 8.755664 4.498949 2.583951 5.964110 5.901735 43 H 7.252875 2.556210 4.497958 5.741224 5.043752 44 H 3.699649 2.319878 6.397016 3.345311 2.052568 45 H 3.617318 3.891600 6.706827 2.576927 2.053897 46 H 4.227855 4.804225 5.416270 2.555830 5.204297 47 H 3.541538 4.577816 6.406878 3.897637 5.934005 48 H 4.647229 3.726987 4.682564 3.260525 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829458 6.676376 0.000000 9 N 9.782986 11.997270 7.608337 0.000000 10 C 1.318605 1.356241 6.131502 10.833349 0.000000 11 C 2.202429 1.316532 5.757185 11.721530 2.080961 12 C 2.436012 3.585712 3.288421 9.918923 3.463417 13 C 3.210063 4.413991 2.959536 9.974455 4.227990 14 C 4.647662 5.820193 2.465139 10.012347 5.717899 15 C 5.698781 6.886925 3.135389 10.288324 6.730760 16 C 4.958176 6.459736 1.300751 8.866555 6.177228 17 C 6.433858 8.090450 2.300817 7.744265 7.690947 18 C 5.710569 7.604188 1.376174 6.844785 7.016965 19 C 8.855270 11.078822 6.466606 1.158954 9.960647 20 C 6.186058 8.270706 2.455429 5.378700 7.481495 21 C 7.164410 9.210800 3.726579 4.819529 8.417080 22 C 7.911286 10.037690 4.865506 3.500823 9.117678 23 C 7.799610 10.017786 5.071412 2.586639 8.976839 24 C 6.909306 9.159789 4.230095 3.503391 8.103244 25 C 6.047663 8.252050 2.851314 4.822609 7.313881 26 C 3.657748 4.167878 4.416631 11.330320 4.285460 27 C 4.038099 4.526797 5.178828 11.552563 4.491598 28 C 5.010354 4.954134 6.520973 12.879332 5.160723 29 C 5.603935 5.081537 7.184858 13.934195 5.624062 30 C 5.332535 4.753869 6.661156 13.758771 5.454149 31 C 4.410860 4.285673 5.338137 12.518352 4.806622 32 H 2.093596 2.144069 6.857725 10.847259 1.077169 33 H 3.225081 2.145468 6.092302 12.480922 3.138945 34 H 3.454142 5.367743 1.993137 8.157956 4.693496 35 H 5.072976 5.879993 3.315346 10.917315 6.017470 36 H 7.319867 8.950370 3.339854 7.701910 8.556320 37 H 7.536534 9.447207 4.069769 5.620789 8.769324 38 H 8.765198 10.843161 5.823342 3.479609 9.938097 39 H 7.111708 9.369659 4.865096 3.484920 8.239391 40 H 5.537653 7.720322 2.495059 5.635458 6.796303 41 H 3.975170 4.881318 4.934003 10.780675 4.541435 42 H 6.516893 5.768611 8.253554 14.943443 6.392988 43 H 6.087976 5.234871 7.413551 14.645057 6.118001 44 H 3.279277 3.905402 3.766904 10.645103 4.105478 45 H 2.600897 4.193049 2.688211 8.939068 3.801599 46 H 5.621111 7.058339 2.928440 9.534974 6.702690 47 H 6.657404 7.844358 3.442943 10.479409 7.722572 48 H 5.897778 6.796859 4.135529 11.231592 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368090 2.891596 2.505243 1.499285 2.477731 17 C 7.059185 4.642841 4.775079 3.904005 4.685360 18 C 6.701580 4.261759 4.243122 3.657465 4.328559 19 C 10.729638 8.843129 8.893753 8.885362 9.193377 20 C 7.539967 5.241855 5.256239 4.914151 5.440388 21 C 8.506310 6.291246 6.504435 6.129373 6.731579 22 C 9.463050 7.367359 7.566678 7.320521 7.834369 23 C 9.560911 7.552850 7.595337 7.511088 7.870396 24 C 8.712971 6.706112 6.560933 6.562505 6.804700 25 C 7.668827 5.507000 5.307276 5.204428 5.504031 26 C 3.275494 2.526999 1.516899 2.515761 3.005631 27 C 3.988713 3.631446 2.524607 3.556884 3.573073 28 C 4.572011 4.768037 3.792937 4.697690 4.577409 29 C 4.599154 5.104596 4.333169 5.071150 5.083527 30 C 3.985564 4.385384 3.832051 4.404261 4.703196 31 C 3.273611 3.084382 2.547410 3.131200 3.707732 32 H 3.120547 4.448940 5.126399 6.639662 7.570831 33 H 1.077347 2.826904 3.682257 4.707020 5.885206 34 H 4.664420 2.621644 1.920090 2.500079 3.033655 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928203 5.585012 5.825546 4.937370 5.690469 37 H 8.664038 6.453066 6.799818 6.301039 7.018432 38 H 10.278427 8.231799 8.528953 8.252399 8.813452 39 H 9.030672 7.162940 6.898024 7.032281 7.137732 40 H 7.144101 5.016912 4.583635 4.572013 4.725273 41 H 4.483903 3.885450 2.719273 3.784176 3.663073 42 H 5.422496 6.151551 5.412470 6.114833 6.040422 43 H 4.452463 5.044189 4.676144 5.091804 5.453720 44 H 2.650112 1.086790 2.180974 2.666815 4.136520 45 H 3.277787 1.087552 2.157062 2.841494 4.207094 46 H 6.166497 4.169161 2.767307 2.156224 1.088145 47 H 6.754912 4.688517 3.499408 2.165259 1.088569 48 H 5.812571 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018463 2.496353 3.709271 1.398292 22 C 5.963309 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192385 5.727612 10.276214 6.743219 27 C 4.831427 7.193724 6.540891 10.560141 7.378069 28 C 6.074133 8.471125 7.884686 11.904870 8.754093 29 C 6.521386 8.909128 8.511751 12.921317 9.526841 30 C 5.825332 8.127935 7.909873 12.698398 9.050877 31 C 4.495998 6.775075 6.558805 11.439560 7.717104 32 H 7.044165 8.467672 7.696366 10.057596 7.993650 33 H 5.482368 7.202637 7.028136 11.452151 8.019000 34 H 2.496700 4.242061 3.231404 7.103538 3.825670 35 H 2.116861 4.256749 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724490 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667328 3.396753 40 H 3.755205 4.025705 2.674451 4.583195 2.142991 41 H 4.854060 7.113355 6.283598 9.830536 6.939753 42 H 7.578838 9.968893 9.583967 13.944740 10.595664 43 H 6.468632 8.673102 8.597231 13.567623 9.808979 44 H 3.048899 4.665131 4.601957 9.545430 5.747021 45 H 2.623886 3.921995 3.447474 7.860560 4.309531 46 H 2.745585 4.788897 4.146498 8.476607 5.019945 47 H 2.700002 4.528825 4.396398 9.376482 5.559559 48 H 3.427346 5.714989 5.377462 10.154037 6.478005 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012790 9.055352 9.014336 7.910042 6.698272 27 C 8.711440 9.628107 9.391611 8.171412 7.077089 28 C 10.088322 11.009987 10.756325 9.517833 8.443337 29 C 10.818275 11.837006 11.712188 10.533772 9.381828 30 C 10.271404 11.383839 11.419644 10.339524 9.106158 31 C 8.914039 10.045527 10.136027 9.105251 7.844596 32 H 8.885865 9.449537 9.194968 8.331336 7.694738 33 H 8.971408 10.023963 10.224382 9.401883 8.275121 34 H 5.160367 6.037547 5.860438 4.727880 3.549538 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914573 4.237206 5.264655 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296134 9.100742 8.731257 7.454490 6.457833 42 H 11.893312 12.903499 12.753139 11.555271 10.422607 43 H 10.977784 12.140548 12.261843 11.232122 9.968846 44 H 6.694170 7.868484 8.214032 7.466044 6.219071 45 H 5.285907 6.338313 6.570751 5.815784 4.650852 46 H 6.373856 7.347624 7.216223 6.058041 4.837785 47 H 6.757772 7.899567 8.039819 7.069677 5.768754 48 H 7.786304 8.873271 8.855674 7.735931 6.465849 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768827 6.330421 6.324698 33 H 3.350754 4.241779 4.665116 4.385993 3.517376 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032104 36 H 7.235587 8.262400 9.532880 9.935550 9.105931 37 H 8.310960 9.147204 10.505896 11.120050 10.450268 38 H 10.030605 10.650353 12.032920 12.827364 12.325755 39 H 8.136454 8.216069 9.514967 10.625611 10.571164 40 H 5.880800 6.139307 7.486899 8.480689 8.301486 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669941 6.125342 5.452813 46 H 3.359560 3.615933 4.721669 5.487554 5.324588 47 H 3.997809 4.616199 5.527934 5.915380 5.449042 48 H 2.664454 3.042319 3.799658 4.217368 3.951505 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417715 5.335156 5.210195 0.000000 35 H 2.797455 7.017052 4.408724 3.506187 0.000000 36 H 7.756722 9.312511 8.044135 5.277448 5.197336 37 H 9.075204 9.309903 9.029071 5.700697 6.818911 38 H 10.973193 10.250868 10.820524 7.063437 8.932390 39 H 9.408797 8.362771 9.784286 4.992102 8.045131 40 H 7.096815 7.194146 7.758479 2.737901 5.590519 41 H 3.357738 5.078012 4.935932 3.150639 4.414765 42 H 3.376615 7.020077 5.159072 6.903257 5.942124 43 H 2.128750 7.008738 3.760249 6.533407 4.522533 44 H 2.962870 5.150191 2.558229 3.528476 2.456104 45 H 4.131930 4.666074 3.717795 2.380890 3.252346 46 H 4.351806 7.433064 6.367167 2.574664 3.053681 47 H 4.501209 8.585470 6.689748 3.864965 2.512797 48 H 3.200022 7.614898 5.754170 3.670523 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278086 0.000000 38 H 4.692970 2.452539 0.000000 39 H 6.294796 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843721 10.146981 7.394849 5.468589 42 H 10.990621 12.198432 13.898537 11.608671 9.502183 43 H 9.597991 11.071262 13.048330 11.517921 9.210470 44 H 5.527629 6.688063 8.668031 8.014636 5.811848 45 H 4.821196 5.458750 7.180136 6.351031 4.310252 46 H 5.805916 6.817169 8.371375 6.278974 3.955958 47 H 5.431172 6.953914 8.829540 7.477612 5.104235 48 H 6.719094 8.079158 9.864368 7.988312 5.618690 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644309 6.233621 4.705342 0.000000 45 H 4.475075 7.182252 6.118874 1.768489 0.000000 46 H 3.380050 6.439951 6.187639 4.649092 4.322120 47 H 4.729273 6.819612 6.074928 4.773346 4.901183 48 H 3.322479 5.107257 4.707014 4.427714 4.772081 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674924371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276638193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000033 -0.000026 0.000034 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 0.000001511 -0.000000073 2 9 0.000001299 0.000001699 0.000000662 3 9 0.000000333 0.000000350 0.000000188 4 8 -0.000000007 -0.000000274 0.000000064 5 7 0.000001365 -0.000000280 0.000000642 6 7 0.000001450 -0.000000911 0.000000956 7 7 0.000002333 -0.000000624 0.000001346 8 7 -0.000000648 0.000000225 -0.000000246 9 7 -0.000002466 -0.000003345 -0.000001165 10 6 0.000001955 -0.000001380 0.000000529 11 6 0.000002002 -0.000000170 0.000000918 12 6 0.000001011 0.000000094 0.000000365 13 6 0.000000247 0.000000578 0.000000226 14 6 0.000000085 0.000001161 -0.000000052 15 6 -0.000000811 0.000001307 -0.000000315 16 6 -0.000000502 0.000000696 -0.000000139 17 6 -0.000000633 0.000000655 -0.000000325 18 6 -0.000000824 0.000000044 -0.000000417 19 6 -0.000002137 -0.000002727 -0.000001057 20 6 -0.000001144 -0.000000630 -0.000000494 21 6 -0.000001144 -0.000000926 -0.000000482 22 6 -0.000001406 -0.000001553 -0.000000818 23 6 -0.000001800 -0.000002084 -0.000000750 24 6 -0.000001878 -0.000001853 -0.000000775 25 6 -0.000001269 -0.000001262 -0.000000656 26 6 0.000000661 0.000000680 0.000000225 27 6 0.000000428 0.000000324 0.000000168 28 6 0.000000519 0.000000761 0.000000202 29 6 0.000001177 0.000001243 0.000000487 30 6 0.000001335 0.000001604 0.000000645 31 6 0.000000975 0.000001469 0.000000411 32 1 0.000002010 -0.000001853 0.000000964 33 1 0.000002297 0.000000606 0.000001047 34 1 -0.000000372 -0.000000281 -0.000000242 35 1 0.000000185 0.000001654 0.000000094 36 1 -0.000000663 0.000000706 -0.000000324 37 1 -0.000000963 -0.000000452 -0.000000449 38 1 -0.000001533 -0.000001712 -0.000000739 39 1 -0.000001978 -0.000002268 -0.000000913 40 1 -0.000001410 -0.000001042 -0.000000666 41 1 -0.000000021 -0.000000041 0.000000019 42 1 0.000001268 0.000001477 0.000000620 43 1 0.000001684 0.000002118 0.000000805 44 1 0.000001182 0.000000740 0.000000539 45 1 0.000000742 -0.000000158 0.000000341 46 1 -0.000001102 0.000000820 -0.000000529 47 1 -0.000001086 0.000001774 -0.000000516 48 1 -0.000000556 0.000001527 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001115 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 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= -1.91D-11 DEPred=-3.94D-11 R= 4.85D-01 Trust test= 4.85D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00233 0.00282 0.00361 0.00679 Eigenvalues --- 0.00859 0.01124 0.01333 0.01689 0.01744 Eigenvalues --- 0.01828 0.01863 0.01930 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02229 Eigenvalues --- 0.02245 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02331 0.02408 Eigenvalues --- 0.02514 0.02613 0.02889 0.03742 0.04568 Eigenvalues --- 0.04891 0.05013 0.05373 0.05436 0.05610 Eigenvalues --- 0.05701 0.05979 0.06460 0.06733 0.07188 Eigenvalues --- 0.07521 0.08191 0.08243 0.09525 0.12786 Eigenvalues --- 0.15250 0.15653 0.15756 0.15918 0.15985 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16023 0.16043 0.16304 0.16649 0.17124 Eigenvalues --- 0.19118 0.19594 0.20768 0.22043 0.22131 Eigenvalues --- 0.22737 0.22883 0.22992 0.23711 0.24120 Eigenvalues --- 0.24312 0.24598 0.24838 0.24993 0.24998 Eigenvalues --- 0.25352 0.25607 0.25918 0.26019 0.27175 Eigenvalues --- 0.29451 0.29742 0.30395 0.30957 0.32200 Eigenvalues --- 0.33540 0.34605 0.34618 0.34995 0.35036 Eigenvalues --- 0.35109 0.35214 0.35401 0.35841 0.35950 Eigenvalues --- 0.35990 0.36005 0.36018 0.36031 0.36185 Eigenvalues --- 0.36440 0.36455 0.36567 0.37130 0.38408 Eigenvalues --- 0.39017 0.40641 0.41503 0.42395 0.42903 Eigenvalues --- 0.43338 0.44136 0.46112 0.46323 0.47059 Eigenvalues --- 0.47255 0.47588 0.47945 0.48141 0.48364 Eigenvalues --- 0.48829 0.50188 0.51179 0.52754 0.52889 Eigenvalues --- 0.53134 0.53994 0.54710 0.56017 0.60846 Eigenvalues --- 0.64379 0.68809 1.28784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.59841225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60614490D-03 Quartic linear search produced a step of -0.33852. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89975 0.00000 0.00000 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0.00000 2.09389 A58 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 0.00000 2.09269 A60 2.09130 0.00000 -0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 0.00000 2.10079 A63 2.10764 -0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 -0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 -0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 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-0.00000 0.00000 0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D115 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.395936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092286 6.695092 2 9 0 -1.721943 11.017712 3.033574 3 9 0 2.311675 9.208274 -0.085589 4 8 0 1.182232 8.320712 4.471588 5 7 0 1.081383 11.279529 4.988727 6 7 0 2.355801 11.068384 5.374955 7 7 0 2.181693 13.006228 4.224084 8 7 0 -0.474764 7.323555 6.509810 9 7 0 3.565063 4.010553 12.040687 10 6 0 2.971524 12.130617 4.894056 11 6 0 0.999573 12.431909 4.301577 12 6 0 0.044971 10.310217 5.235654 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252583 8.310140 4.388831 15 6 0 -1.247086 7.079952 3.480819 16 6 0 -1.420930 7.886517 5.817137 17 6 0 -2.169444 7.369962 8.065336 18 6 0 -0.874237 7.027265 7.792965 19 6 0 2.814066 4.523585 11.322373 20 6 0 0.071304 6.388394 8.713538 21 6 0 -0.192559 6.308603 10.084388 22 6 0 0.700490 5.696705 10.942109 23 6 0 1.887084 5.154654 10.438775 24 6 0 2.164384 5.234380 9.071834 25 6 0 1.261877 5.845952 8.221760 26 6 0 0.183829 9.635115 2.804464 27 6 0 1.217014 9.191704 1.985632 28 6 0 1.306606 9.651808 0.684945 29 6 0 0.400633 10.547856 0.149011 30 6 0 -0.631536 11.001407 0.958248 31 6 0 -0.717790 10.539232 2.255861 32 1 0 4.028147 12.282152 5.038550 33 1 0 0.071174 12.800428 3.897912 34 1 0 1.026353 7.880751 5.322888 35 1 0 -2.084115 8.960748 4.117927 36 1 0 -2.727436 7.222454 8.973521 37 1 0 -1.096411 6.741423 10.489466 38 1 0 0.491429 5.641145 12.000461 39 1 0 3.081905 4.815696 8.684653 40 1 0 1.469411 5.902994 7.163669 41 1 0 1.944186 8.496020 2.372371 42 1 0 0.507745 10.883003 -0.871664 43 1 0 -1.364381 11.708316 0.598532 44 1 0 -0.909876 10.827896 5.198373 45 1 0 0.190829 9.913831 6.237837 46 1 0 -0.389463 6.452573 3.715208 47 1 0 -2.156674 6.498622 3.621129 48 1 0 -1.184060 7.378483 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832636 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378421 3.427800 5.617152 3.005362 0.000000 6 N 6.183124 4.702406 5.768838 3.121384 1.348293 7 N 7.488906 4.539812 5.745836 4.797316 2.185601 8 N 2.551584 5.223645 7.403762 2.809681 4.514977 9 N 9.329651 12.576995 13.252692 9.030316 10.427694 10 C 7.350864 5.169969 5.811399 4.230299 2.075077 11 C 6.306631 3.318800 5.600059 4.118764 1.344191 12 C 3.965643 2.910616 5.887941 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063978 5.790597 2.436244 3.824204 15 C 3.753786 3.991425 5.469351 2.902188 5.033091 16 C 1.732903 4.200383 7.107852 2.962344 4.296552 17 C 1.712920 6.230968 9.481424 5.005266 5.942904 18 C 2.538949 6.268499 8.773737 4.115048 5.456184 19 C 8.173508 11.465306 12.342621 8.000894 9.421254 20 C 3.976222 7.543759 9.507661 4.791884 6.230383 21 C 4.690739 8.615608 10.867737 6.119000 7.231790 22 C 6.061743 9.834949 11.684911 6.998938 8.170419 23 C 6.750407 10.111257 11.286024 6.791764 8.238098 24 C 6.282666 9.220143 9.983582 5.626040 7.374854 25 C 4.970314 7.909966 9.023266 4.493837 6.325254 26 C 5.199211 2.365593 3.614185 2.346011 2.877622 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500377 4.068644 1.341868 4.015713 4.606815 29 C 7.731752 3.612035 2.345549 4.925012 4.941824 30 C 6.820821 2.344404 3.601030 4.776969 4.388189 31 C 5.519016 1.357241 4.053578 3.666246 3.354642 32 H 8.264891 6.219508 6.217057 4.910569 3.113062 33 H 6.230812 2.672158 5.813063 4.650959 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415608 35 H 2.839518 2.353314 6.087183 3.347200 4.019380 36 H 2.444969 7.120250 10.554790 6.062927 6.844380 37 H 4.413351 8.617904 11.381221 6.625800 7.456227 38 H 6.757349 10.686980 12.732255 8.021298 9.016863 39 H 7.105371 9.668332 9.838960 5.800328 7.709934 40 H 4.910263 7.307720 8.011618 3.629757 5.812750 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755661 4.498949 2.583950 5.964111 5.901736 43 H 7.252867 2.556210 4.497958 5.741225 5.043752 44 H 3.699625 2.319879 6.397016 3.345311 2.052568 45 H 3.617297 3.891601 6.706827 2.576926 2.053897 46 H 4.227863 4.804229 5.416280 2.555832 5.204300 47 H 3.541558 4.577815 6.406881 3.897638 5.934005 48 H 4.647241 3.726992 4.682564 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676382 0.000000 9 N 9.783010 11.997298 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833377 0.000000 11 C 2.202429 1.316532 5.757191 11.721553 2.080961 12 C 2.436013 3.585712 3.288427 9.918937 3.463417 13 C 3.210065 4.413990 2.959539 9.974460 4.227990 14 C 4.647664 5.820192 2.465138 10.012345 5.717899 15 C 5.698784 6.886924 3.135381 10.288310 6.730760 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433842 8.090433 2.300817 7.744264 7.690930 18 C 5.710566 7.604184 1.376174 6.844785 7.016962 19 C 8.855291 11.078846 6.466606 1.158954 9.960672 20 C 6.186062 8.270711 2.455429 5.378700 7.481500 21 C 7.164385 9.210777 3.726577 4.819529 8.417055 22 C 7.911270 10.037677 4.865504 3.500823 9.117662 23 C 7.799627 10.017804 5.071412 2.586639 8.976858 24 C 6.909353 9.159836 4.230096 3.503391 8.103295 25 C 6.047708 8.252093 2.851316 4.822609 7.313927 26 C 3.657751 4.167876 4.416632 11.330324 4.285460 27 C 4.038102 4.526795 5.178830 11.552566 4.491597 28 C 5.010358 4.954131 6.520974 12.879335 5.160723 29 C 5.603938 5.081534 7.184859 13.934199 5.624061 30 C 5.332538 4.753867 6.661157 13.758777 5.454149 31 C 4.410862 4.285671 5.338138 12.518358 4.806622 32 H 2.093596 2.144069 6.857733 10.847291 1.077169 33 H 3.225081 2.145468 6.092307 12.480943 3.138945 34 H 3.454149 5.367746 1.993139 8.157959 4.693501 35 H 5.072978 5.879992 3.315346 10.917315 6.017469 36 H 7.319846 8.950349 3.339854 7.701907 8.556298 37 H 7.536483 9.447156 4.069765 5.620790 8.769271 38 H 8.765166 10.843130 5.823339 3.479609 9.938064 39 H 7.111781 9.369731 4.865099 3.484920 8.239471 40 H 5.537729 7.720391 2.495063 5.635458 6.796380 41 H 3.975172 4.881315 4.934004 10.780677 4.541434 42 H 6.516895 5.768608 8.253554 14.943446 6.392987 43 H 6.087978 5.234869 7.413552 14.645063 6.118001 44 H 3.279277 3.905402 3.766908 10.645116 4.105478 45 H 2.600896 4.193049 2.688217 8.939083 3.801599 46 H 5.621115 7.058342 2.928427 9.534954 6.702693 47 H 6.657406 7.844356 3.442937 10.479395 7.722573 48 H 5.897778 6.796857 4.135522 11.231576 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059169 4.642826 4.775074 3.904005 4.685365 18 C 6.701577 4.261756 4.243120 3.657464 4.328556 19 C 10.729658 8.843142 8.893758 8.885361 9.193363 20 C 7.539970 5.241857 5.256239 4.914150 5.440381 21 C 8.506290 6.291229 6.504424 6.129370 6.731577 22 C 9.463038 7.367349 7.566671 7.320518 7.834365 23 C 9.560927 7.552860 7.595341 7.511087 7.870384 24 C 8.713011 6.706140 6.560947 6.562505 6.804683 25 C 7.668864 5.507028 5.307291 5.204429 5.504014 26 C 3.275491 2.526999 1.516899 2.515761 3.005633 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577412 29 C 4.599151 5.104596 4.333169 5.071151 5.083531 30 C 3.985561 4.385385 3.832051 4.404261 4.703199 31 C 3.273609 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664422 2.621646 1.920090 2.500078 3.033649 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928183 5.584995 5.825540 4.937371 5.690476 37 H 8.663992 6.453029 6.799797 6.301032 7.018436 38 H 10.278400 8.231779 8.528940 8.252395 8.813450 39 H 9.030734 7.162983 6.898048 7.032283 7.137710 40 H 7.144162 5.016961 4.583665 4.572016 4.725248 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422493 6.151551 5.412470 6.114834 6.040426 43 H 4.452461 5.044189 4.676144 5.091803 5.453723 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166499 4.169161 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586122 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195789 4.258154 1.427686 2.792064 24 C 5.520992 4.935161 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276218 6.743219 27 C 4.831427 7.193722 6.540890 10.560144 7.378069 28 C 6.074134 8.471123 7.884685 11.904872 8.754093 29 C 6.521386 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127930 7.909871 12.698403 9.050877 31 C 4.495997 6.775070 6.558804 11.439565 7.717105 32 H 7.044164 8.467655 7.696363 10.057623 7.993655 33 H 5.482365 7.202621 7.028133 11.452170 8.019004 34 H 2.496700 4.242057 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821536 2.724494 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872350 4.619221 2.667327 3.396753 40 H 3.755207 4.025701 2.674451 4.583195 2.142991 41 H 4.854061 7.113355 6.283597 9.830538 6.939753 42 H 7.578838 9.968890 9.583966 13.944743 10.595664 43 H 6.468631 8.673096 8.597229 13.567628 9.808979 44 H 3.048894 4.665115 4.601953 9.545441 5.747023 45 H 2.623882 3.921978 3.447470 7.860574 4.309534 46 H 2.745583 4.788899 4.146490 8.476588 5.019933 47 H 2.700004 4.528838 4.396399 9.376469 5.559555 48 H 3.427346 5.714994 5.377459 10.154021 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012780 9.055345 9.014339 7.910056 6.698286 27 C 8.711430 9.628099 9.391613 8.171424 7.077101 28 C 10.088313 11.009979 10.756326 9.517844 8.443348 29 C 10.818265 11.836999 11.712191 10.533784 9.381840 30 C 10.271394 11.383832 11.419648 10.339537 9.106170 31 C 8.914030 10.045520 10.136031 9.105265 7.844610 32 H 8.885839 9.449520 9.194989 8.331391 7.694787 33 H 8.971390 10.023953 10.224396 9.401919 8.275154 34 H 5.160356 6.037539 5.860440 4.727894 3.549554 35 H 6.797832 8.060860 8.379135 7.515102 6.143213 36 H 2.914576 4.237207 5.264653 5.281289 4.286552 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296125 9.100734 8.731258 7.454501 6.457845 42 H 11.893303 12.903491 12.753141 11.555282 10.422618 43 H 10.977774 12.140541 12.261847 11.232135 9.968859 44 H 6.694154 7.868475 8.214041 7.466069 6.219096 45 H 5.285888 6.338302 6.570763 5.815816 4.650885 46 H 6.373849 7.347614 7.216205 6.058017 4.837760 47 H 6.757778 7.899569 8.039808 7.069655 5.768732 48 H 7.786301 8.873264 8.855660 7.735913 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174326 5.768827 6.330421 6.324699 33 H 3.350751 4.241775 4.665111 4.385988 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032102 36 H 7.235582 8.262398 9.532877 9.935547 9.105925 37 H 8.310940 9.147186 10.505878 11.120031 10.450248 38 H 10.030592 10.650340 12.032907 12.827351 12.325742 39 H 8.136477 8.216090 9.514988 10.625632 10.571186 40 H 5.880826 6.139331 7.486921 8.480711 8.301509 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721679 5.487563 5.324595 47 H 3.997810 4.616201 5.527936 5.915380 5.449042 48 H 2.664454 3.042319 3.799659 4.217371 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335161 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756716 9.312489 8.044117 5.277443 5.197338 37 H 9.075183 9.309847 9.029030 5.700677 6.818906 38 H 10.973181 10.250832 10.820501 7.063424 8.932387 39 H 9.408820 8.362858 9.784341 4.992125 8.045135 40 H 7.096839 7.194228 7.758533 2.737937 5.590524 41 H 3.357738 5.078012 4.935928 3.150639 4.414765 42 H 3.376615 7.020077 5.159067 6.903257 5.942123 43 H 2.128750 7.008738 3.760245 6.533407 4.522531 44 H 2.962870 5.150192 2.558230 3.528477 2.456103 45 H 4.131931 4.666074 3.717797 2.380892 3.252347 46 H 4.351812 7.433068 6.367168 2.574658 3.053682 47 H 4.501208 8.585471 6.689745 3.864962 2.512795 48 H 3.200026 7.614897 5.754169 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278097 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294789 4.942074 4.287950 0.000000 40 H 4.757107 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843703 10.146967 7.394869 5.468614 42 H 10.990618 12.198413 13.898524 11.608691 9.502204 43 H 9.597984 11.071242 13.048317 11.517943 9.210492 44 H 5.527611 6.688028 8.668013 8.014674 5.811889 45 H 4.821177 5.458709 7.180114 6.351079 4.310307 46 H 5.805919 6.817168 8.371368 6.278944 3.955924 47 H 5.431187 6.953931 8.829548 7.477581 5.104200 48 H 6.719101 8.079159 9.864364 7.988288 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439960 6.187646 4.649092 4.322118 47 H 4.729276 6.819613 6.074927 4.773345 4.901182 48 H 3.322477 5.107260 4.707019 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675422540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277136322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000006 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000251 0.000001399 -0.000000069 2 9 0.000001278 0.000001712 0.000000661 3 9 0.000000321 0.000000349 0.000000217 4 8 -0.000000075 -0.000000228 -0.000000075 5 7 0.000001437 -0.000000297 0.000000761 6 7 0.000001485 -0.000001069 0.000000643 7 7 0.000002354 -0.000000677 0.000001167 8 7 -0.000000548 0.000000109 -0.000000180 9 7 -0.000002413 -0.000003336 -0.000001138 10 6 0.000001848 -0.000001283 0.000000880 11 6 0.000002103 0.000000026 0.000000868 12 6 0.000000925 0.000000192 0.000000431 13 6 0.000000342 0.000000417 0.000000233 14 6 -0.000000061 0.000001124 -0.000000098 15 6 -0.000000761 0.000001332 -0.000000346 16 6 -0.000000409 0.000000872 -0.000000176 17 6 -0.000000554 0.000000636 -0.000000323 18 6 -0.000000842 0.000000087 -0.000000344 19 6 -0.000001910 -0.000002936 -0.000000786 20 6 -0.000001181 -0.000000653 -0.000000557 21 6 -0.000001206 -0.000000849 -0.000000626 22 6 -0.000001704 -0.000001493 -0.000000653 23 6 -0.000001842 -0.000002028 -0.000000884 24 6 -0.000001715 -0.000001826 -0.000001026 25 6 -0.000001485 -0.000001155 -0.000000675 26 6 0.000000588 0.000000720 0.000000341 27 6 0.000000441 0.000000357 0.000000092 28 6 0.000000589 0.000000725 0.000000192 29 6 0.000001088 0.000001264 0.000000561 30 6 0.000001378 0.000001624 0.000000554 31 6 0.000001018 0.000001444 0.000000405 32 1 0.000001983 -0.000001862 0.000000943 33 1 0.000002255 0.000000541 0.000001071 34 1 -0.000000352 -0.000000332 -0.000000157 35 1 0.000000195 0.000001634 0.000000090 36 1 -0.000000677 0.000000734 -0.000000371 37 1 -0.000000939 -0.000000527 -0.000000448 38 1 -0.000001538 -0.000001751 -0.000000678 39 1 -0.000001912 -0.000002258 -0.000000912 40 1 -0.000001370 -0.000001009 -0.000000645 41 1 -0.000000009 -0.000000097 0.000000019 42 1 0.000001257 0.000001479 0.000000621 43 1 0.000001702 0.000002109 0.000000809 44 1 0.000001183 0.000000742 0.000000570 45 1 0.000000735 -0.000000133 0.000000368 46 1 -0.000001079 0.000000812 -0.000000507 47 1 -0.000001081 0.000001789 -0.000000505 48 1 -0.000000591 0.000001570 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000050 Search for a local minimum. Step number 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= 5.00D-12 DEPred=-1.40D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00139 0.00186 0.00296 0.00362 0.00688 Eigenvalues --- 0.00860 0.01125 0.01330 0.01690 0.01750 Eigenvalues --- 0.01829 0.01864 0.01929 0.02112 0.02123 Eigenvalues --- 0.02182 0.02190 0.02217 0.02226 0.02229 Eigenvalues --- 0.02246 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02331 0.02408 Eigenvalues --- 0.02514 0.02614 0.02889 0.03750 0.04566 Eigenvalues --- 0.04948 0.05026 0.05379 0.05460 0.05608 Eigenvalues --- 0.05701 0.05978 0.06469 0.06741 0.07335 Eigenvalues --- 0.07599 0.08194 0.08299 0.09533 0.12787 Eigenvalues --- 0.15270 0.15656 0.15753 0.15922 0.15984 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16043 0.16302 0.16669 0.17124 Eigenvalues --- 0.19108 0.19587 0.20772 0.22041 0.22198 Eigenvalues --- 0.22709 0.22914 0.23001 0.23709 0.24143 Eigenvalues --- 0.24330 0.24598 0.24848 0.24995 0.24998 Eigenvalues --- 0.25382 0.25643 0.25920 0.26022 0.27220 Eigenvalues --- 0.29512 0.29748 0.30422 0.30974 0.32221 Eigenvalues --- 0.33544 0.34626 0.34643 0.34996 0.35037 Eigenvalues --- 0.35110 0.35216 0.35407 0.35841 0.35951 Eigenvalues --- 0.35989 0.36006 0.36020 0.36035 0.36188 Eigenvalues --- 0.36448 0.36457 0.36586 0.37123 0.38445 Eigenvalues --- 0.39037 0.40749 0.41627 0.42450 0.42899 Eigenvalues --- 0.43327 0.44143 0.46108 0.46262 0.47077 Eigenvalues --- 0.47259 0.47588 0.47950 0.48136 0.48356 Eigenvalues --- 0.48828 0.50215 0.51241 0.52771 0.52850 Eigenvalues --- 0.53137 0.53969 0.54693 0.56048 0.60891 Eigenvalues --- 0.64296 0.68888 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.17794411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47700 0.52300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 -0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 -0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89976 -0.00000 -0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 0.00000 1.91673 A22 1.92784 -0.00000 -0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 -0.00000 0.00000 0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 -0.00000 0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 -0.00000 0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 0.00000 1.89574 A38 1.89502 0.00000 -0.00000 0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 -0.00000 0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 -0.00000 0.00000 -0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 0.00000 2.24597 A45 1.98973 0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 -0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 0.00000 2.09710 A53 2.07755 -0.00000 -0.00000 0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 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0.00000 -0.00000 0.00000 2.07432 A74 2.13883 0.00000 -0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 -0.00000 0.00000 -0.00000 2.12188 A78 2.07748 0.00000 -0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 -0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 -0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 -0.00000 0.00000 -0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 -0.00000 0.00000 0.00000 0.00566 D4 -3.11575 0.00000 -0.00000 0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 -0.00000 0.00000 -0.00000 1.20417 D6 -0.89368 -0.00000 -0.00000 0.00000 -0.00000 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D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 0.00000 -3.13590 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 0.000014 0.000004 NO Predicted change in Energy=-1.136450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900734 8.092276 6.695089 2 9 0 -1.721939 11.017718 3.033579 3 9 0 2.311666 9.208268 -0.085594 4 8 0 1.182230 8.320707 4.471585 5 7 0 1.081391 11.279524 4.988726 6 7 0 2.355809 11.068374 5.374948 7 7 0 2.181704 13.006222 4.224082 8 7 0 -0.474764 7.323559 6.509812 9 7 0 3.565068 4.010568 12.040692 10 6 0 2.971534 12.130607 4.894049 11 6 0 0.999582 12.431907 4.301578 12 6 0 0.044976 10.310216 5.235654 13 6 0 0.064275 9.133270 4.230943 14 6 0 -1.252585 8.310143 4.388832 15 6 0 -1.247093 7.079956 3.480818 16 6 0 -1.420931 7.886517 5.817138 17 6 0 -2.169450 7.369951 8.065333 18 6 0 -0.874240 7.027263 7.792965 19 6 0 2.814069 4.523597 11.322377 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192571 6.308584 10.084386 22 6 0 0.700479 5.696690 10.942107 23 6 0 1.887086 5.154661 10.438778 24 6 0 2.164396 5.234406 9.071840 25 6 0 1.261887 5.845974 8.221765 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217010 9.191700 1.985630 28 6 0 1.306601 9.651806 0.684943 29 6 0 0.400630 10.547857 0.149011 30 6 0 -0.631536 11.001411 0.958251 31 6 0 -0.717789 10.539235 2.255864 32 1 0 4.028158 12.282138 5.038539 33 1 0 0.071182 12.800430 3.897919 34 1 0 1.026352 7.880748 5.322887 35 1 0 -2.084116 8.960754 4.117930 36 1 0 -2.727444 7.222438 8.973515 37 1 0 -1.096433 6.741386 10.489461 38 1 0 0.491410 5.641116 12.000457 39 1 0 3.081926 4.815741 8.684662 40 1 0 1.469430 5.903031 7.163677 41 1 0 1.944180 8.496013 2.372366 42 1 0 0.507740 10.883005 -0.871664 43 1 0 -1.364379 11.708323 0.598537 44 1 0 -0.909869 10.827897 5.198376 45 1 0 0.190836 9.913828 6.237838 46 1 0 -0.389471 6.452575 3.715205 47 1 0 -2.156682 6.498628 3.621130 48 1 0 -1.184069 7.378489 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654756 4.216151 4.778208 0.000000 5 N 5.378434 3.427798 5.617153 3.005362 0.000000 6 N 6.183137 4.702404 5.768835 3.121382 1.348293 7 N 7.488919 4.539810 5.745838 4.797318 2.185601 8 N 2.551584 5.223644 7.403763 2.809680 4.514973 9 N 9.329652 12.576990 13.252694 9.030315 10.427684 10 C 7.350877 5.169967 5.811397 4.230298 2.075077 11 C 6.306644 3.318799 5.600062 4.118765 1.344191 12 C 3.965655 2.910616 5.887942 2.415635 1.440378 13 C 3.993365 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753779 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296554 17 C 1.712920 6.230972 9.481425 5.005269 5.942915 18 C 2.538949 6.268500 8.773738 4.115050 5.456187 19 C 8.173508 11.465302 12.342623 8.000893 9.421245 20 C 3.976222 7.543758 9.507662 4.791885 6.230382 21 C 4.690739 8.615613 10.867744 6.119007 7.231803 22 C 6.061743 9.834952 11.684918 6.998944 8.170427 23 C 6.750407 10.111254 11.286026 6.791764 8.238092 24 C 6.282667 9.220135 9.983579 5.626033 7.374833 25 C 4.970315 7.909958 9.023262 4.493829 6.325234 26 C 5.199215 2.365593 3.614185 2.346011 2.877621 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606814 29 C 7.731754 3.612035 2.345549 4.925012 4.941823 30 C 6.820824 2.344404 3.601030 4.776970 4.388188 31 C 5.519020 1.357241 4.053578 3.666246 3.354640 32 H 8.264905 6.219505 6.217054 4.910568 3.113062 33 H 6.230824 2.672158 5.813069 4.650961 2.126861 34 H 4.165296 4.757585 5.715418 0.970864 3.415607 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444969 7.120256 10.554791 6.062930 6.844393 37 H 4.413350 8.617914 11.381231 6.625813 7.456252 38 H 6.757348 10.686987 12.732264 8.021307 9.016879 39 H 7.105372 9.668319 9.838952 5.800315 7.709901 40 H 4.910265 7.307706 8.011609 3.629738 5.812716 41 H 6.505546 4.498513 2.585328 2.240094 3.916335 42 H 8.755662 4.498949 2.583950 5.964111 5.901735 43 H 7.252871 2.556210 4.497958 5.741225 5.043751 44 H 3.699638 2.319879 6.397017 3.345311 2.052568 45 H 3.617310 3.891601 6.706827 2.576926 2.053897 46 H 4.227857 4.804229 5.416277 2.555831 5.204299 47 H 3.541547 4.577816 6.406878 3.897638 5.934004 48 H 4.647235 3.726992 4.682562 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676379 0.000000 9 N 9.783000 11.997286 7.608337 0.000000 10 C 1.318605 1.356241 6.131507 10.833366 0.000000 11 C 2.202429 1.316532 5.757188 11.721542 2.080961 12 C 2.436013 3.585712 3.288423 9.918929 3.463417 13 C 3.210063 4.413990 2.959538 9.974458 4.227989 14 C 4.647663 5.820192 2.465139 10.012347 5.717899 15 C 5.698782 6.886924 3.135385 10.288318 6.730759 16 C 4.958177 6.459735 1.300751 8.866555 6.177227 17 C 6.433854 8.090444 2.300816 7.744264 7.690943 18 C 5.710570 7.604188 1.376174 6.844785 7.016966 19 C 8.855283 11.078836 6.466606 1.158954 9.960662 20 C 6.186063 8.270710 2.455429 5.378700 7.481500 21 C 7.164402 9.210792 3.726578 4.819529 8.417072 22 C 7.911282 10.037686 4.865505 3.500823 9.117674 23 C 7.799620 10.017796 5.071412 2.586639 8.976851 24 C 6.909329 9.159812 4.230096 3.503391 8.103270 25 C 6.047685 8.252071 2.851315 4.822609 7.313904 26 C 3.657748 4.167876 4.416632 11.330323 4.285458 27 C 4.038099 4.526796 5.178830 11.552567 4.491595 28 C 5.010354 4.954132 6.520974 12.879336 5.160720 29 C 5.603934 5.081534 7.184859 13.934199 5.624058 30 C 5.332534 4.753865 6.661157 13.758774 5.454145 31 C 4.410859 4.285670 5.338138 12.518356 4.806619 32 H 2.093596 2.144069 6.857730 10.847279 1.077169 33 H 3.225082 2.145468 6.092303 12.480932 3.138945 34 H 3.454146 5.367745 1.993139 8.157958 4.693499 35 H 5.072977 5.879991 3.315346 10.917315 6.017468 36 H 7.319862 8.950363 3.339854 7.701908 8.556314 37 H 7.536514 9.447185 4.069767 5.620790 8.769304 38 H 8.765187 10.843149 5.823341 3.479609 9.938086 39 H 7.111743 9.369693 4.865097 3.484920 8.239430 40 H 5.537689 7.720355 2.495061 5.635459 6.796340 41 H 3.975170 4.881317 4.934004 10.780679 4.541433 42 H 6.516892 5.768608 8.253554 14.943446 6.392984 43 H 6.087975 5.234866 7.413552 14.645061 6.117997 44 H 3.279277 3.905402 3.766904 10.645108 4.105479 45 H 2.600897 4.193050 2.688213 8.939074 3.801599 46 H 5.621113 7.058342 2.928433 9.534963 6.702692 47 H 6.657405 7.844356 3.442941 10.479403 7.722572 48 H 5.897776 6.796857 4.135525 11.231584 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059179 4.642835 4.775077 3.904005 4.685361 18 C 6.701579 4.261758 4.243121 3.657465 4.328557 19 C 10.729648 8.843135 8.893756 8.885362 9.193370 20 C 7.539969 5.241856 5.256239 4.914150 5.440384 21 C 8.506302 6.291238 6.504430 6.129371 6.731577 22 C 9.463046 7.367354 7.566675 7.320520 7.834366 23 C 9.560919 7.552854 7.595339 7.511088 7.870390 24 C 8.712990 6.706124 6.560940 6.562505 6.804692 25 C 7.668844 5.507012 5.307283 5.204428 5.504023 26 C 3.275492 2.526999 1.516899 2.515761 3.005633 27 C 3.988713 3.631446 2.524607 3.556884 3.573074 28 C 4.572010 4.768037 3.792937 4.697690 4.577411 29 C 4.599152 5.104596 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273609 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126398 6.639661 7.570830 33 H 1.077347 2.826905 3.682257 4.707019 5.885206 34 H 4.664422 2.621645 1.920090 2.500078 3.033651 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928195 5.585006 5.825544 4.937371 5.690471 37 H 8.664017 6.453049 6.799809 6.301036 7.018433 38 H 10.278415 8.231790 8.528947 8.252397 8.813450 39 H 9.030701 7.162959 6.898036 7.032282 7.137722 40 H 7.144130 5.016933 4.583649 4.572015 4.725262 41 H 4.483903 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151551 5.412470 6.114833 6.040424 43 H 4.452460 5.044189 4.676144 5.091804 5.453722 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207093 46 H 6.166499 4.169161 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018464 2.496353 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520992 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276216 6.743219 27 C 4.831427 7.193724 6.540891 10.560144 7.378071 28 C 6.074134 8.471124 7.884686 11.904873 8.754094 29 C 6.521386 8.909127 8.511751 12.921320 9.526841 30 C 5.825332 8.127933 7.909872 12.698401 9.050878 31 C 4.495998 6.775073 6.558805 11.439563 7.717105 32 H 7.044166 8.467668 7.696368 10.057614 7.993656 33 H 5.482366 7.202630 7.028134 11.452160 8.019002 34 H 2.496700 4.242060 3.231404 7.103540 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724492 2.720696 4.572130 2.154555 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158579 5.872351 4.619221 2.667327 3.396753 40 H 3.755207 4.025703 2.674451 4.583195 2.142991 41 H 4.854061 7.113356 6.283599 9.830539 6.939755 42 H 7.578838 9.968892 9.583967 13.944743 10.595664 43 H 6.468631 8.673099 8.597230 13.567626 9.808979 44 H 3.048896 4.665123 4.601954 9.545434 5.747020 45 H 2.623885 3.921989 3.447473 7.860565 4.309532 46 H 2.745583 4.788895 4.146492 8.476597 5.019937 47 H 2.700003 4.528830 4.396399 9.376477 5.559558 48 H 3.427346 5.714991 5.377460 10.154028 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055349 9.014338 7.910049 6.698279 27 C 8.711437 9.628105 9.391613 8.171419 7.077096 28 C 10.088319 11.009984 10.756327 9.517840 8.443343 29 C 10.818271 11.837004 11.712190 10.533779 9.381835 30 C 10.271400 11.383836 11.419647 10.339531 9.106164 31 C 8.914035 10.045524 10.136029 9.105258 7.844603 32 H 8.885858 9.449534 9.194982 8.331365 7.694764 33 H 8.971399 10.023958 10.224388 9.401899 8.275136 34 H 5.160363 6.037545 5.860440 4.727887 3.549546 35 H 6.797833 8.060861 8.379135 7.515101 6.143212 36 H 2.914574 4.237206 5.264654 5.281291 4.286554 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296131 9.100740 8.731260 7.454497 6.457840 42 H 11.893308 12.903496 12.753141 11.555277 10.422613 43 H 10.977779 12.140545 12.261845 11.232129 9.968852 44 H 6.694161 7.868479 8.214035 7.466054 6.219080 45 H 5.285898 6.338308 6.570756 5.815797 4.650866 46 H 6.373851 7.347617 7.216213 6.058029 4.837772 47 H 6.757775 7.899569 8.039815 7.069668 5.768745 48 H 7.786302 8.873267 8.855666 7.735922 6.465840 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174322 5.768823 6.330416 6.324694 33 H 3.350754 4.241780 4.665116 4.385992 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235586 8.262400 9.532879 9.935549 9.105928 37 H 8.310951 9.147196 10.505888 11.120041 10.450259 38 H 10.030599 10.650349 12.032915 12.827359 12.325749 39 H 8.136465 8.216080 9.514979 10.625622 10.571175 40 H 5.880813 6.139319 7.486910 8.480700 8.301497 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359565 3.615940 4.721676 5.487561 5.324594 47 H 3.997809 4.616200 5.527934 5.915379 5.449042 48 H 2.664453 3.042317 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335159 5.210197 0.000000 35 H 2.797454 7.017051 4.408722 3.506186 0.000000 36 H 7.756720 9.312506 8.044127 5.277447 5.197337 37 H 9.075194 9.309883 9.029051 5.700689 6.818908 38 H 10.973188 10.250857 10.820513 7.063432 8.932389 39 H 9.408808 8.362814 9.784311 4.992113 8.045133 40 H 7.096827 7.194186 7.758504 2.737918 5.590522 41 H 3.357738 5.078010 4.935933 3.150640 4.414765 42 H 3.376615 7.020072 5.159072 6.903257 5.942123 43 H 2.128750 7.008733 3.760247 6.533407 4.522531 44 H 2.962870 5.150192 2.558229 3.528476 2.456103 45 H 4.131931 4.666075 3.717796 2.380890 3.252347 46 H 4.351811 7.433066 6.367170 2.574660 3.053682 47 H 4.501208 8.585470 6.689746 3.864963 2.512796 48 H 3.200025 7.614894 5.754171 3.670516 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843714 10.146976 7.394860 5.468602 42 H 10.990620 12.198423 13.898532 11.608682 9.502194 43 H 9.597988 11.071252 13.048324 11.517932 9.210481 44 H 5.527621 6.688046 8.668021 8.014652 5.811865 45 H 4.821190 5.458731 7.180126 6.351051 4.310276 46 H 5.805914 6.817166 8.371370 6.278960 3.955941 47 H 5.431178 6.953922 8.829544 7.477599 5.104220 48 H 6.719097 8.079158 9.864365 7.988300 5.618677 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380056 6.439958 6.187645 4.649092 4.322119 47 H 4.729274 6.819612 6.074927 4.773345 4.901183 48 H 3.322475 5.107259 4.707019 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674702632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276416430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000004 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3464 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000172 0.000001403 -0.000000135 2 9 0.000001362 0.000001671 0.000000602 3 9 0.000000398 0.000000330 0.000000151 4 8 -0.000000103 -0.000000225 -0.000000047 5 7 0.000001359 -0.000000187 0.000000669 6 7 0.000001358 -0.000001079 0.000000686 7 7 0.000002295 -0.000000671 0.000001114 8 7 -0.000000662 0.000000188 -0.000000377 9 7 -0.000002388 -0.000003369 -0.000001111 10 6 0.000001962 -0.000001232 0.000000872 11 6 0.000002086 -0.000000131 0.000000982 12 6 0.000000955 0.000000197 0.000000425 13 6 0.000000278 0.000000519 0.000000112 14 6 -0.000000091 0.000001153 -0.000000038 15 6 -0.000000781 0.000001319 -0.000000360 16 6 -0.000000386 0.000000832 -0.000000192 17 6 -0.000000644 0.000000696 -0.000000276 18 6 -0.000000776 0.000000044 -0.000000340 19 6 -0.000002208 -0.000002718 -0.000001075 20 6 -0.000001141 -0.000000663 -0.000000556 21 6 -0.000001161 -0.000000887 -0.000000499 22 6 -0.000001437 -0.000001586 -0.000000722 23 6 -0.000001792 -0.000002071 -0.000000822 24 6 -0.000001783 -0.000001877 -0.000000776 25 6 -0.000001361 -0.000001224 -0.000000651 26 6 0.000000610 0.000000753 0.000000223 27 6 0.000000284 0.000000419 0.000000255 28 6 0.000000614 0.000000663 0.000000291 29 6 0.000001084 0.000001302 0.000000484 30 6 0.000001274 0.000001635 0.000000692 31 6 0.000001112 0.000001303 0.000000536 32 1 0.000002010 -0.000001852 0.000000955 33 1 0.000002323 0.000000529 0.000001095 34 1 -0.000000319 -0.000000335 -0.000000167 35 1 0.000000249 0.000001590 0.000000119 36 1 -0.000000706 0.000000732 -0.000000297 37 1 -0.000000958 -0.000000473 -0.000000444 38 1 -0.000001537 -0.000001700 -0.000000735 39 1 -0.000001990 -0.000002265 -0.000000923 40 1 -0.000001401 -0.000001034 -0.000000665 41 1 -0.000000010 -0.000000073 -0.000000005 42 1 0.000001267 0.000001494 0.000000567 43 1 0.000001689 0.000002120 0.000000785 44 1 0.000001261 0.000000716 0.000000575 45 1 0.000000731 -0.000000109 0.000000334 46 1 -0.000001101 0.000000816 -0.000000522 47 1 -0.000001061 0.000001790 -0.000000514 48 1 -0.000000590 0.000001546 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000029 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= -5.91D-12 DEPred=-1.14D-11 R= 5.20D-01 Trust test= 5.20D-01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00196 0.00289 0.00354 0.00684 Eigenvalues --- 0.00861 0.01126 0.01334 0.01690 0.01740 Eigenvalues --- 0.01826 0.01863 0.01929 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02245 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02331 0.02407 Eigenvalues --- 0.02514 0.02614 0.02889 0.03745 0.04566 Eigenvalues --- 0.04891 0.05012 0.05378 0.05436 0.05607 Eigenvalues --- 0.05701 0.05984 0.06464 0.06733 0.07211 Eigenvalues --- 0.07528 0.08182 0.08249 0.09530 0.12785 Eigenvalues --- 0.15175 0.15632 0.15745 0.15919 0.15984 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16044 0.16281 0.16651 0.17128 Eigenvalues --- 0.19092 0.19597 0.20814 0.22042 0.22124 Eigenvalues --- 0.22736 0.22863 0.22996 0.23711 0.24130 Eigenvalues --- 0.24334 0.24598 0.24837 0.24991 0.24999 Eigenvalues --- 0.25353 0.25588 0.25920 0.26019 0.27220 Eigenvalues --- 0.29474 0.29746 0.30440 0.30974 0.32226 Eigenvalues --- 0.33551 0.34594 0.34637 0.34998 0.35037 Eigenvalues --- 0.35109 0.35221 0.35403 0.35842 0.35951 Eigenvalues --- 0.35990 0.36006 0.36019 0.36033 0.36185 Eigenvalues --- 0.36443 0.36455 0.36572 0.37135 0.38412 Eigenvalues --- 0.39036 0.40697 0.41549 0.42438 0.42899 Eigenvalues --- 0.43340 0.44111 0.46110 0.46300 0.47063 Eigenvalues --- 0.47257 0.47590 0.47955 0.48146 0.48351 Eigenvalues --- 0.48828 0.50194 0.51150 0.52782 0.52845 Eigenvalues --- 0.53129 0.53950 0.54692 0.56020 0.60861 Eigenvalues --- 0.64268 0.68841 1.28803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.45588546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60786587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 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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=-1.073519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092295 6.695094 2 9 0 -1.721948 11.017703 3.033570 3 9 0 2.311686 9.208286 -0.085584 4 8 0 1.182237 8.320717 4.471591 5 7 0 1.081373 11.279535 4.988729 6 7 0 2.355791 11.068397 5.374958 7 7 0 2.181674 13.006240 4.224086 8 7 0 -0.474761 7.323549 6.509807 9 7 0 3.565053 4.010532 12.040683 10 6 0 2.971509 12.130634 4.894059 11 6 0 0.999557 12.431915 4.301577 12 6 0 0.044965 10.310218 5.235654 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252578 8.310135 4.388829 15 6 0 -1.247072 7.079945 3.480819 16 6 0 -1.420926 7.886514 5.817135 17 6 0 -2.169438 7.369972 8.065338 18 6 0 -0.874233 7.027267 7.792965 19 6 0 2.814059 4.523569 11.322370 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192538 6.308639 10.084393 22 6 0 0.700507 5.696736 10.942113 23 6 0 1.887080 5.154643 10.438773 24 6 0 2.164362 5.234333 9.071825 25 6 0 1.261858 5.845910 8.221752 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217021 9.191710 1.985635 28 6 0 1.306614 9.651815 0.684948 29 6 0 0.400637 10.547858 0.149012 30 6 0 -0.631536 11.001404 0.958247 31 6 0 -0.717791 10.539229 2.255860 32 1 0 4.028131 12.282174 5.038554 33 1 0 0.071157 12.800429 3.897912 34 1 0 1.026358 7.880754 5.322890 35 1 0 -2.084113 8.960739 4.117921 36 1 0 -2.727428 7.222467 8.973524 37 1 0 -1.096372 6.741494 10.489474 38 1 0 0.491462 5.641205 12.000470 39 1 0 3.081866 4.815618 8.684640 40 1 0 1.469377 5.902925 7.163657 41 1 0 1.944195 8.496030 2.372375 42 1 0 0.507749 10.883006 -0.871663 43 1 0 -1.364384 11.708310 0.598530 44 1 0 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6.230961 9.481424 5.005263 5.942893 18 C 2.538949 6.268495 8.773736 4.115047 5.456181 19 C 8.173506 11.465310 12.342623 8.000897 9.421268 20 C 3.976222 7.543758 9.507661 4.791884 6.230385 21 C 4.690739 8.615595 10.867728 6.118988 7.231767 22 C 6.061743 9.834939 11.684904 6.998929 8.170403 23 C 6.750406 10.111260 11.286026 6.791766 8.238109 24 C 6.282664 9.220157 9.983594 5.626055 7.374890 25 C 4.970312 7.909979 9.023278 4.493854 6.325290 26 C 5.199207 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731749 3.612035 2.345549 4.925012 4.941823 30 C 6.820815 2.344404 3.601030 4.776969 4.388188 31 C 5.519010 1.357241 4.053578 3.666246 3.354641 32 H 8.264878 6.219506 6.217054 4.910570 3.113062 33 H 6.230795 2.672156 5.813063 4.650959 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120243 10.554790 6.062924 6.844367 37 H 4.413351 8.617878 11.381203 6.625778 7.456178 38 H 6.757349 10.686964 12.732242 8.021283 9.016832 39 H 7.105369 9.668355 9.838980 5.800353 7.709991 40 H 4.910260 7.307744 8.011641 3.629792 5.812813 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901735 43 H 7.252860 2.556210 4.497958 5.741225 5.043751 44 H 3.699608 2.319879 6.397017 3.345311 2.052568 45 H 3.617283 3.891601 6.706826 2.576926 2.053897 46 H 4.227868 4.804232 5.416289 2.555833 5.204302 47 H 3.541573 4.577813 6.406881 3.897639 5.934005 48 H 4.647250 3.726996 4.682562 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829472 6.676387 0.000000 9 N 9.783030 11.997320 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833401 0.000000 11 C 2.202429 1.316532 5.757195 11.721570 2.080961 12 C 2.436013 3.585712 3.288430 9.918946 3.463417 13 C 3.210065 4.413989 2.959540 9.974464 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135375 10.288300 6.730760 16 C 4.958175 6.459731 1.300751 8.866554 6.177225 17 C 6.433832 8.090421 2.300817 7.744262 7.690919 18 C 5.710564 7.604182 1.376174 6.844784 7.016960 19 C 8.855309 11.078865 6.466605 1.158954 9.960693 20 C 6.186066 8.270714 2.455428 5.378699 7.481505 21 C 7.164360 9.210751 3.726574 4.819529 8.417029 22 C 7.911253 10.037659 4.865502 3.500823 9.117645 23 C 7.799641 10.017819 5.071412 2.586639 8.976875 24 C 6.909398 9.159881 4.230098 3.503390 8.103344 25 C 6.047752 8.252134 2.851319 4.822609 7.313973 26 C 3.657751 4.167874 4.416633 11.330328 4.285459 27 C 4.038101 4.526793 5.178831 11.552569 4.491595 28 C 5.010356 4.954129 6.520974 12.879338 5.160720 29 C 5.603936 5.081531 7.184860 13.934203 5.624058 30 C 5.332536 4.753864 6.661157 13.758781 5.454146 31 C 4.410861 4.285669 5.338139 12.518363 4.806620 32 H 2.093596 2.144069 6.857739 10.847318 1.077169 33 H 3.225081 2.145468 6.092309 12.480958 3.138945 34 H 3.454153 5.367749 1.993141 8.157962 4.693504 35 H 5.072979 5.879991 3.315347 10.917316 6.017469 36 H 7.319834 8.950334 3.339854 7.701903 8.556285 37 H 7.536432 9.447101 4.069759 5.620791 8.769216 38 H 8.765132 10.843095 5.823336 3.479609 9.938027 39 H 7.111852 9.369801 4.865102 3.484919 8.239547 40 H 5.537805 7.720462 2.495069 5.635459 6.796457 41 H 3.975172 4.881313 4.934005 10.780680 4.541432 42 H 6.516894 5.768605 8.253555 14.943450 6.392983 43 H 6.087977 5.234865 7.413552 14.645068 6.117998 44 H 3.279277 3.905402 3.766910 10.645125 4.105478 45 H 2.600897 4.193050 2.688222 8.939094 3.801599 46 H 5.621118 7.058345 2.928418 9.534938 6.702696 47 H 6.657407 7.844355 3.442934 10.479386 7.722573 48 H 5.897776 6.796855 4.135516 11.231564 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059156 4.642816 4.775070 3.904006 4.685370 18 C 6.701574 4.261752 4.243118 3.657463 4.328555 19 C 10.729673 8.843150 8.893761 8.885359 9.193354 20 C 7.539973 5.241858 5.256239 4.914149 5.440376 21 C 8.506265 6.291209 6.504412 6.129366 6.731578 22 C 9.463022 7.367335 7.566662 7.320515 7.834363 23 C 9.560938 7.552866 7.595343 7.511085 7.870376 24 C 8.713049 6.706166 6.560962 6.562507 6.804668 25 C 7.668900 5.507056 5.307307 5.204431 5.504000 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988709 3.631445 2.524607 3.556885 3.573078 28 C 4.572006 4.768037 3.792937 4.697691 4.577415 29 C 4.599149 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404260 4.703201 31 C 3.273607 3.084382 2.547410 3.131199 3.707736 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707017 5.885204 34 H 4.664425 2.621648 1.920091 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928169 5.584984 5.825536 4.937372 5.690481 37 H 8.663941 6.452990 6.799774 6.301025 7.018441 38 H 10.278368 8.231754 8.528925 8.252390 8.813451 39 H 9.030793 7.163024 6.898072 7.032286 7.137691 40 H 7.144224 5.017009 4.583695 4.572021 4.725227 41 H 4.483899 3.885449 2.719273 3.784177 3.663077 42 H 5.422491 6.151550 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166501 4.169162 2.767311 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276221 6.743219 27 C 4.831428 7.193721 6.540889 10.560146 7.378069 28 C 6.074134 8.471121 7.884684 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921323 9.526840 30 C 5.825330 8.127926 7.909869 12.698406 9.050877 31 C 4.495995 6.775065 6.558802 11.439568 7.717104 32 H 7.044164 8.467645 7.696363 10.057647 7.993661 33 H 5.482361 7.202608 7.028129 11.452183 8.019005 34 H 2.496700 4.242055 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724498 2.720694 4.572131 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755210 4.025696 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968888 9.583964 13.944746 10.595663 43 H 6.468629 8.673091 8.597226 13.567632 9.808978 44 H 3.048891 4.665102 4.601949 9.545449 5.747022 45 H 2.623881 3.921966 3.447466 7.860583 4.309535 46 H 2.745580 4.788899 4.146485 8.476574 5.019923 47 H 2.700006 4.528848 4.396401 9.376461 5.559554 48 H 3.427346 5.714999 5.377457 10.154010 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012768 9.055336 9.014341 7.910069 6.698300 27 C 8.711420 9.628091 9.391615 8.171437 7.077114 28 C 10.088302 11.009971 10.756328 9.517856 8.443361 29 C 10.818254 11.836990 11.712192 10.533797 9.381852 30 C 10.271382 11.383823 11.419650 10.339550 9.106183 31 C 8.914017 10.045511 10.136033 9.105279 7.844624 32 H 8.885812 9.449502 9.195007 8.331445 7.694837 33 H 8.971367 10.023937 10.224406 9.401951 8.275186 34 H 5.160345 6.037531 5.860442 4.727908 3.549571 35 H 6.797829 8.060858 8.379135 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296115 9.100726 8.731260 7.454513 6.457858 42 H 11.893292 12.903482 12.753143 11.555295 10.422630 43 H 10.977762 12.140532 12.261849 11.232148 9.968872 44 H 6.694134 7.868461 8.214046 7.466092 6.219119 45 H 5.285865 6.338287 6.570770 5.815845 4.650916 46 H 6.373846 7.347608 7.216191 6.057996 4.837740 47 H 6.757788 7.899575 8.039802 7.069637 5.768714 48 H 7.786299 8.873260 8.855650 7.735898 6.465817 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174323 5.768824 6.330417 6.324695 33 H 3.350750 4.241775 4.665110 4.385987 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262396 9.532876 9.935544 9.105921 37 H 8.310917 9.147165 10.505858 11.120009 10.450225 38 H 10.030577 10.650326 12.032893 12.827336 12.325727 39 H 8.136500 8.216112 9.515009 10.625654 10.571209 40 H 5.880853 6.139357 7.486945 8.480734 8.301532 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615950 4.721687 5.487571 5.324602 47 H 3.997810 4.616202 5.527936 5.915380 5.449041 48 H 2.664454 3.042316 3.799658 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335165 5.210198 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756711 9.312476 8.044102 5.277441 5.197339 37 H 9.075160 9.309791 9.028982 5.700657 6.818898 38 H 10.973165 10.250794 10.820471 7.063411 8.932383 39 H 9.408843 8.362944 9.784393 4.992148 8.045141 40 H 7.096865 7.194311 7.758587 2.737974 5.590530 41 H 3.357738 5.078010 4.935928 3.150639 4.414765 42 H 3.376615 7.020073 5.159066 6.903257 5.942121 43 H 2.128750 7.008735 3.760243 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666075 3.717797 2.380893 3.252349 46 H 4.351818 7.433071 6.367171 2.574654 3.053682 47 H 4.501207 8.585472 6.689743 3.864961 2.512794 48 H 3.200029 7.614893 5.754170 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843684 10.146954 7.394891 5.468640 42 H 10.990616 12.198392 13.898509 11.608713 9.502226 43 H 9.597979 11.071218 13.048301 11.517965 9.210515 44 H 5.527597 6.687989 8.667989 8.014710 5.811930 45 H 4.821164 5.458664 7.180087 6.351123 4.310362 46 H 5.805919 6.817170 8.371365 6.278919 3.955894 47 H 5.431199 6.953951 8.829560 7.477554 5.104167 48 H 6.719107 8.079162 9.864363 7.988269 5.618645 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439969 6.187652 4.649092 4.322116 47 H 4.729277 6.819613 6.074925 4.773344 4.901183 48 H 3.322472 5.107262 4.707024 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676172962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277886712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000017 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000219 0.000001368 -0.000000097 2 9 0.000001317 0.000001699 0.000000610 3 9 0.000000377 0.000000333 0.000000174 4 8 -0.000000090 -0.000000191 -0.000000057 5 7 0.000001530 -0.000000308 0.000000746 6 7 0.000001309 -0.000001067 0.000000530 7 7 0.000002485 -0.000000664 0.000001084 8 7 -0.000000600 0.000000157 -0.000000365 9 7 -0.000002395 -0.000003340 -0.000001122 10 6 0.000001878 -0.000001221 0.000000994 11 6 0.000002054 -0.000000086 0.000000990 12 6 0.000000949 0.000000242 0.000000457 13 6 0.000000299 0.000000378 0.000000135 14 6 -0.000000136 0.000001106 -0.000000048 15 6 -0.000000763 0.000001353 -0.000000364 16 6 -0.000000312 0.000000871 -0.000000132 17 6 -0.000000675 0.000000690 -0.000000301 18 6 -0.000000812 0.000000076 -0.000000339 19 6 -0.000002137 -0.000002791 -0.000000993 20 6 -0.000001128 -0.000000691 -0.000000531 21 6 -0.000001209 -0.000000869 -0.000000539 22 6 -0.000001526 -0.000001577 -0.000000693 23 6 -0.000001760 -0.000002079 -0.000000839 24 6 -0.000001695 -0.000001880 -0.000000785 25 6 -0.000001444 -0.000001152 -0.000000700 26 6 0.000000586 0.000000747 0.000000320 27 6 0.000000392 0.000000392 0.000000134 28 6 0.000000605 0.000000677 0.000000298 29 6 0.000001068 0.000001296 0.000000507 30 6 0.000001326 0.000001647 0.000000589 31 6 0.000001050 0.000001390 0.000000499 32 1 0.000001974 -0.000001854 0.000000933 33 1 0.000002220 0.000000542 0.000001052 34 1 -0.000000349 -0.000000342 -0.000000143 35 1 0.000000242 0.000001610 0.000000101 36 1 -0.000000694 0.000000762 -0.000000347 37 1 -0.000000947 -0.000000523 -0.000000452 38 1 -0.000001546 -0.000001720 -0.000000718 39 1 -0.000001967 -0.000002249 -0.000000930 40 1 -0.000001384 -0.000001013 -0.000000660 41 1 -0.000000008 -0.000000094 -0.000000015 42 1 0.000001254 0.000001488 0.000000594 43 1 0.000001704 0.000002108 0.000000791 44 1 0.000001195 0.000000732 0.000000583 45 1 0.000000739 -0.000000122 0.000000357 46 1 -0.000001083 0.000000815 -0.000000512 47 1 -0.000001063 0.000001784 -0.000000507 48 1 -0.000000613 0.000001568 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001113 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 0.000000025 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= -8.19D-12 DEPred=-1.07D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00177 0.00290 0.00359 0.00685 Eigenvalues --- 0.00862 0.01125 0.01331 0.01690 0.01745 Eigenvalues --- 0.01830 0.01864 0.01929 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02245 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02331 0.02408 Eigenvalues --- 0.02514 0.02615 0.02890 0.03747 0.04565 Eigenvalues --- 0.04918 0.05018 0.05376 0.05447 0.05606 Eigenvalues --- 0.05701 0.05980 0.06467 0.06736 0.07251 Eigenvalues --- 0.07567 0.08185 0.08281 0.09531 0.12787 Eigenvalues --- 0.15200 0.15633 0.15752 0.15919 0.15984 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16023 0.16046 0.16281 0.16664 0.17137 Eigenvalues --- 0.19097 0.19577 0.20787 0.22041 0.22166 Eigenvalues --- 0.22729 0.22886 0.22993 0.23711 0.24127 Eigenvalues --- 0.24335 0.24598 0.24853 0.24993 0.24998 Eigenvalues --- 0.25381 0.25607 0.25922 0.26032 0.27255 Eigenvalues --- 0.29506 0.29749 0.30417 0.30982 0.32230 Eigenvalues --- 0.33549 0.34617 0.34634 0.34995 0.35036 Eigenvalues --- 0.35109 0.35211 0.35404 0.35841 0.35951 Eigenvalues --- 0.35990 0.36006 0.36019 0.36034 0.36186 Eigenvalues --- 0.36444 0.36456 0.36573 0.37140 0.38368 Eigenvalues --- 0.39045 0.40758 0.41527 0.42415 0.42901 Eigenvalues --- 0.43359 0.44135 0.46111 0.46304 0.47050 Eigenvalues --- 0.47260 0.47590 0.47951 0.48133 0.48351 Eigenvalues --- 0.48826 0.50212 0.51105 0.52752 0.52822 Eigenvalues --- 0.53131 0.53919 0.54693 0.56034 0.60866 Eigenvalues --- 0.64261 0.68919 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.51061785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65230516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 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2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-1.383903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900737 8.092271 6.695088 2 9 0 -1.721937 11.017720 3.033580 3 9 0 2.311664 9.208265 -0.085595 4 8 0 1.182228 8.320703 4.471583 5 7 0 1.081395 11.279521 4.988726 6 7 0 2.355813 11.068367 5.374944 7 7 0 2.181710 13.006218 4.224083 8 7 0 -0.474765 7.323560 6.509813 9 7 0 3.565073 4.010579 12.040694 10 6 0 2.971539 12.130600 4.894047 11 6 0 0.999587 12.431905 4.301580 12 6 0 0.044978 10.310214 5.235655 13 6 0 0.064274 9.133269 4.230943 14 6 0 -1.252587 8.310145 4.388833 15 6 0 -1.247099 7.079958 3.480818 16 6 0 -1.420933 7.886518 5.817138 17 6 0 -2.169453 7.369947 8.065331 18 6 0 -0.874242 7.027262 7.792965 19 6 0 2.814073 4.523604 11.322378 20 6 0 0.071301 6.388395 8.713538 21 6 0 -0.192577 6.308574 10.084384 22 6 0 0.700474 5.696681 10.942106 23 6 0 1.887087 5.154666 10.438779 24 6 0 2.164403 5.234422 9.071842 25 6 0 1.261893 5.845987 8.221767 26 6 0 0.183827 9.635114 2.804464 27 6 0 1.217008 9.191699 1.985629 28 6 0 1.306599 9.651804 0.684942 29 6 0 0.400630 10.547857 0.149012 30 6 0 -0.631535 11.001413 0.958252 31 6 0 -0.717788 10.539237 2.255865 32 1 0 4.028164 12.282128 5.038535 33 1 0 0.071187 12.800430 3.897923 34 1 0 1.026351 7.880746 5.322886 35 1 0 -2.084118 8.960757 4.117932 36 1 0 -2.727448 7.222432 8.973513 37 1 0 -1.096445 6.741365 10.489458 38 1 0 0.491400 5.641099 12.000455 39 1 0 3.081939 4.815767 8.684666 40 1 0 1.469440 5.903052 7.163680 41 1 0 1.944177 8.496010 2.372364 42 1 0 0.507740 10.883005 -0.871664 43 1 0 -1.364378 11.708326 0.598539 44 1 0 -0.909866 10.827898 5.198377 45 1 0 0.190838 9.913827 6.237838 46 1 0 -0.389477 6.452575 3.715202 47 1 0 -2.156688 6.498631 3.621130 48 1 0 -1.184075 7.378492 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832646 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654757 4.216151 4.778207 0.000000 5 N 5.378440 3.427798 5.617151 3.005363 0.000000 6 N 6.183143 4.702403 5.768831 3.121381 1.348293 7 N 7.488926 4.539810 5.745838 4.797318 2.185601 8 N 2.551584 5.223643 7.403762 2.809680 4.514971 9 N 9.329652 12.576987 13.252692 9.030313 10.427676 10 C 7.350883 5.169967 5.811395 4.230298 2.075077 11 C 6.306650 3.318800 5.600062 4.118766 1.344191 12 C 3.965660 2.910616 5.887941 2.415636 1.440378 13 C 3.993367 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436243 3.824204 15 C 3.753776 3.991424 5.469349 2.902188 5.033090 16 C 1.732903 4.200384 7.107851 2.962344 4.296555 17 C 1.712920 6.230974 9.481425 5.005270 5.942919 18 C 2.538949 6.268500 8.773738 4.115050 5.456188 19 C 8.173509 11.465299 12.342622 8.000892 9.421238 20 C 3.976222 7.543758 9.507662 4.791885 6.230380 21 C 4.690739 8.615616 10.867746 6.119011 7.231809 22 C 6.061743 9.834953 11.684919 6.998946 8.170431 23 C 6.750408 10.111252 11.286025 6.791763 8.238086 24 C 6.282667 9.220129 9.983575 5.626027 7.374820 25 C 4.970315 7.909952 9.023259 4.493823 6.325221 26 C 5.199217 2.365593 3.614185 2.346010 2.877620 27 C 6.351659 3.615239 2.342758 2.634352 3.660052 28 C 7.500379 4.068644 1.341868 4.015713 4.606813 29 C 7.731756 3.612035 2.345549 4.925011 4.941822 30 C 6.820826 2.344404 3.601030 4.776969 4.388187 31 C 5.519023 1.357241 4.053578 3.666246 3.354640 32 H 8.264911 6.219504 6.217050 4.910568 3.113061 33 H 6.230830 2.672160 5.813071 4.650962 2.126861 34 H 4.165297 4.757585 5.715418 0.970864 3.415606 35 H 2.839519 2.353316 6.087183 3.347200 4.019380 36 H 2.444968 7.120258 10.554791 6.062931 6.844398 37 H 4.413350 8.617921 11.381237 6.625819 7.456266 38 H 6.757348 10.686990 12.732267 8.021311 9.016887 39 H 7.105372 9.668310 9.838945 5.800306 7.709881 40 H 4.910265 7.307698 8.011602 3.629727 5.812695 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755664 4.498949 2.583950 5.964110 5.901734 43 H 7.252873 2.556211 4.497958 5.741225 5.043750 44 H 3.699644 2.319879 6.397017 3.345311 2.052568 45 H 3.617317 3.891601 6.706826 2.576927 2.053897 46 H 4.227854 4.804228 5.416276 2.555831 5.204299 47 H 3.541541 4.577815 6.406879 3.897638 5.934004 48 H 4.647231 3.726990 4.682563 3.260522 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676377 0.000000 9 N 9.782991 11.997275 7.608336 0.000000 10 C 1.318605 1.356241 6.131504 10.833355 0.000000 11 C 2.202429 1.316532 5.757186 11.721533 2.080961 12 C 2.436012 3.585712 3.288421 9.918923 3.463417 13 C 3.210062 4.413991 2.959537 9.974455 4.227989 14 C 4.647662 5.820192 2.465139 10.012347 5.717898 15 C 5.698781 6.886924 3.135387 10.288321 6.730758 16 C 4.958177 6.459736 1.300751 8.866555 6.177228 17 C 6.433859 8.090449 2.300817 7.744265 7.690947 18 C 5.710571 7.604188 1.376174 6.844785 7.016967 19 C 8.855275 11.078827 6.466606 1.158954 9.960653 20 C 6.186061 8.270708 2.455429 5.378700 7.481498 21 C 7.164409 9.210798 3.726579 4.819529 8.417080 22 C 7.911287 10.037690 4.865506 3.500823 9.117679 23 C 7.799615 10.017789 5.071412 2.586639 8.976844 24 C 6.909313 9.159797 4.230095 3.503391 8.103253 25 C 6.047670 8.252057 2.851314 4.822609 7.313889 26 C 3.657746 4.167876 4.416631 11.330320 4.285457 27 C 4.038096 4.526796 5.178829 11.552564 4.491594 28 C 5.010351 4.954132 6.520974 12.879333 5.160718 29 C 5.603931 5.081534 7.184859 13.934196 5.624056 30 C 5.332532 4.753865 6.661156 13.758771 5.454144 31 C 4.410857 4.285670 5.338137 12.518352 4.806618 32 H 2.093596 2.144069 6.857728 10.847268 1.077169 33 H 3.225081 2.145468 6.092302 12.480923 3.138945 34 H 3.454144 5.367744 1.993138 8.157956 4.693497 35 H 5.072976 5.879992 3.315346 10.917315 6.017468 36 H 7.319868 8.950368 3.339854 7.701909 8.556320 37 H 7.536531 9.447201 4.069769 5.620790 8.769320 38 H 8.765197 10.843158 5.823341 3.479609 9.938096 39 H 7.111718 9.369669 4.865096 3.484920 8.239403 40 H 5.537663 7.720332 2.495059 5.635458 6.796314 41 H 3.975167 4.881317 4.934004 10.780677 4.541432 42 H 6.516889 5.768608 8.253554 14.943443 6.392982 43 H 6.087973 5.234866 7.413551 14.645057 6.117996 44 H 3.279277 3.905402 3.766903 10.645102 4.105478 45 H 2.600898 4.193049 2.688211 8.939068 3.801600 46 H 5.621112 7.058342 2.928436 9.534968 6.702691 47 H 6.657404 7.844357 3.442943 10.479409 7.722571 48 H 5.897775 6.796857 4.135527 11.231588 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059183 4.642839 4.775079 3.904005 4.685360 18 C 6.701580 4.261758 4.243122 3.657465 4.328558 19 C 10.729640 8.843130 8.893754 8.885362 9.193374 20 C 7.539967 5.241854 5.256239 4.914151 5.440386 21 C 8.506307 6.291243 6.504433 6.129373 6.731578 22 C 9.463049 7.367357 7.566677 7.320521 7.834368 23 C 9.560913 7.552850 7.595338 7.511088 7.870393 24 C 8.712976 6.706114 6.560934 6.562505 6.804697 25 C 7.668832 5.507002 5.307277 5.204428 5.504028 26 C 3.275493 2.526999 1.516899 2.515761 3.005632 27 C 3.988713 3.631446 2.524607 3.556884 3.573074 28 C 4.572011 4.768037 3.792937 4.697690 4.577411 29 C 4.599153 5.104596 4.333169 5.071151 5.083529 30 C 3.985562 4.385384 3.832051 4.404261 4.703197 31 C 3.273610 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448940 5.126397 6.639661 7.570829 33 H 1.077347 2.826904 3.682258 4.707020 5.885207 34 H 4.664421 2.621644 1.920090 2.500079 3.033653 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928200 5.585010 5.825546 4.937371 5.690469 37 H 8.664031 6.453060 6.799815 6.301038 7.018432 38 H 10.278423 8.231795 8.528951 8.252399 8.813451 39 H 9.030681 7.162944 6.898027 7.032281 7.137728 40 H 7.144109 5.016917 4.583638 4.572013 4.725269 41 H 4.483903 3.885450 2.719273 3.784176 3.663074 42 H 5.422495 6.151550 5.412470 6.114833 6.040424 43 H 4.452461 5.044189 4.676144 5.091804 5.453722 44 H 2.650112 1.086790 2.180973 2.666815 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207093 46 H 6.166499 4.169161 2.767308 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192385 5.727612 10.276214 6.743219 27 C 4.831427 7.193725 6.540892 10.560142 7.378070 28 C 6.074134 8.471125 7.884686 11.904871 8.754094 29 C 6.521386 8.909128 8.511751 12.921317 9.526841 30 C 5.825332 8.127934 7.909873 12.698398 9.050877 31 C 4.495998 6.775074 6.558805 11.439560 7.717104 32 H 7.044166 8.467673 7.696369 10.057604 7.993655 33 H 5.482367 7.202633 7.028134 11.452153 8.018999 34 H 2.496701 4.242061 3.231405 7.103538 3.825671 35 H 2.116861 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724491 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755206 4.025705 2.674451 4.583195 2.142991 41 H 4.854061 7.113356 6.283599 9.830537 6.939754 42 H 7.578838 9.968893 9.583967 13.944741 10.595664 43 H 6.468632 8.673101 8.597230 13.567623 9.808978 44 H 3.048897 4.665127 4.601955 9.545429 5.747019 45 H 2.623885 3.921993 3.447473 7.860560 4.309530 46 H 2.745583 4.788894 4.146494 8.476602 5.019940 47 H 2.700003 4.528828 4.396399 9.376482 5.559560 48 H 3.427346 5.714989 5.377461 10.154032 6.478003 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055351 9.014336 7.910044 6.698274 27 C 8.711439 9.628106 9.391612 8.171414 7.077091 28 C 10.088322 11.009986 10.756326 9.517835 8.443339 29 C 10.818274 11.837006 11.712189 10.533774 9.381830 30 C 10.271403 11.383838 11.419645 10.339526 9.106159 31 C 8.914038 10.045526 10.136027 9.105253 7.844598 32 H 8.885866 9.449539 9.194975 8.331347 7.694747 33 H 8.971404 10.023960 10.224382 9.401887 8.275125 34 H 5.160366 6.037547 5.860438 4.727882 3.549540 35 H 6.797834 8.060861 8.379134 7.515099 6.143211 36 H 2.914573 4.237206 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296134 9.100742 8.731258 7.454492 6.457836 42 H 11.893311 12.903498 12.753140 11.555273 10.422609 43 H 10.977782 12.140546 12.261843 11.232124 9.968848 44 H 6.694166 7.868481 8.214031 7.466045 6.219072 45 H 5.285903 6.338311 6.570751 5.815786 4.650855 46 H 6.373852 7.347619 7.216218 6.058036 4.837779 47 H 6.757774 7.899569 8.039819 7.069676 5.768753 48 H 7.786303 8.873269 8.855670 7.735926 6.465844 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174320 5.768820 6.330414 6.324692 33 H 3.350756 4.241782 4.665119 4.385995 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235587 8.262401 9.532880 9.935550 9.105930 37 H 8.310957 9.147202 10.505894 11.120047 10.450265 38 H 10.030603 10.650352 12.032919 12.827362 12.325753 39 H 8.136457 8.216072 9.514971 10.625614 10.571167 40 H 5.880804 6.139310 7.486902 8.480693 8.301489 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359564 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616200 5.527935 5.915379 5.449042 48 H 2.664453 3.042318 3.799658 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771047 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417715 5.335157 5.210197 0.000000 35 H 2.797454 7.017051 4.408723 3.506187 0.000000 36 H 7.756721 9.312512 8.044131 5.277448 5.197337 37 H 9.075201 9.309901 9.029063 5.700695 6.818910 38 H 10.973191 10.250869 10.820519 7.063435 8.932389 39 H 9.408800 8.362785 9.784293 4.992105 8.045131 40 H 7.096818 7.194159 7.758486 2.737905 5.590520 41 H 3.357738 5.078008 4.935935 3.150640 4.414765 42 H 3.376615 7.020069 5.159074 6.903257 5.942124 43 H 2.128750 7.008732 3.760249 6.533407 4.522532 44 H 2.962870 5.150192 2.558228 3.528475 2.456104 45 H 4.131930 4.666075 3.717795 2.380889 3.252347 46 H 4.351810 7.433065 6.367171 2.574663 3.053682 47 H 4.501208 8.585469 6.689747 3.864965 2.512795 48 H 3.200025 7.614893 5.754172 3.670519 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843719 10.146980 7.394853 5.468593 42 H 10.990621 12.198430 13.898535 11.608674 9.502187 43 H 9.597990 11.071259 13.048327 11.517923 9.210473 44 H 5.527625 6.688057 8.668027 8.014639 5.811851 45 H 4.821194 5.458744 7.180132 6.351035 4.310257 46 H 5.805913 6.817166 8.371371 6.278968 3.955951 47 H 5.431175 6.953918 8.829543 7.477609 5.104232 48 H 6.719095 8.079157 9.864366 7.988306 5.618684 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380056 6.439957 6.187644 4.649092 4.322119 47 H 4.729274 6.819612 6.074927 4.773345 4.901183 48 H 3.322476 5.107258 4.707017 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675472550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277186343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000018 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1271 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000236 0.000001475 -0.000000114 2 9 0.000001320 0.000001697 0.000000650 3 9 0.000000352 0.000000345 0.000000183 4 8 -0.000000071 -0.000000237 -0.000000013 5 7 0.000001409 -0.000000244 0.000000617 6 7 0.000001419 -0.000000958 0.000000842 7 7 0.000002267 -0.000000624 0.000001183 8 7 -0.000000661 0.000000184 -0.000000192 9 7 -0.000002434 -0.000003362 -0.000001143 10 6 0.000001956 -0.000001401 0.000000751 11 6 0.000002018 -0.000000092 0.000000956 12 6 0.000000943 0.000000141 0.000000412 13 6 0.000000297 0.000000551 0.000000201 14 6 0.000000004 0.000001129 -0.000000063 15 6 -0.000000776 0.000001294 -0.000000354 16 6 -0.000000436 0.000000770 -0.000000157 17 6 -0.000000507 0.000000647 -0.000000316 18 6 -0.000000802 0.000000025 -0.000000394 19 6 -0.000002028 -0.000002817 -0.000000923 20 6 -0.000001153 -0.000000628 -0.000000558 21 6 -0.000001141 -0.000000887 -0.000000580 22 6 -0.000001529 -0.000001505 -0.000000731 23 6 -0.000001855 -0.000002034 -0.000000851 24 6 -0.000001836 -0.000001848 -0.000000919 25 6 -0.000001386 -0.000001222 -0.000000628 26 6 0.000000626 0.000000708 0.000000241 27 6 0.000000374 0.000000377 0.000000182 28 6 0.000000552 0.000000723 0.000000237 29 6 0.000001136 0.000001260 0.000000509 30 6 0.000001337 0.000001613 0.000000632 31 6 0.000001043 0.000001377 0.000000455 32 1 0.000002026 -0.000001842 0.000000958 33 1 0.000002323 0.000000549 0.000001077 34 1 -0.000000353 -0.000000312 -0.000000197 35 1 0.000000204 0.000001643 0.000000100 36 1 -0.000000691 0.000000728 -0.000000313 37 1 -0.000000955 -0.000000467 -0.000000438 38 1 -0.000001524 -0.000001711 -0.000000709 39 1 -0.000001963 -0.000002286 -0.000000914 40 1 -0.000001401 -0.000001053 -0.000000637 41 1 -0.000000020 -0.000000059 0.000000012 42 1 0.000001262 0.000001485 0.000000602 43 1 0.000001681 0.000002120 0.000000799 44 1 0.000001240 0.000000722 0.000000559 45 1 0.000000740 -0.000000125 0.000000324 46 1 -0.000001106 0.000000828 -0.000000525 47 1 -0.000001084 0.000001773 -0.000000511 48 1 -0.000000580 0.000001546 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003362 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000039 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= 6.00D-11 DEPred=-1.38D-11 R=-4.34D+00 Trust test=-4.34D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00249 0.00278 0.00360 0.00678 Eigenvalues --- 0.00858 0.01126 0.01332 0.01688 0.01742 Eigenvalues --- 0.01829 0.01863 0.01930 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02230 Eigenvalues --- 0.02244 0.02256 0.02263 0.02268 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02331 0.02409 Eigenvalues --- 0.02515 0.02615 0.02892 0.03741 0.04566 Eigenvalues --- 0.04884 0.05015 0.05368 0.05434 0.05608 Eigenvalues --- 0.05701 0.05983 0.06461 0.06731 0.07172 Eigenvalues --- 0.07526 0.08179 0.08249 0.09530 0.12786 Eigenvalues --- 0.15152 0.15632 0.15755 0.15918 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16049 0.16284 0.16658 0.17139 Eigenvalues --- 0.19109 0.19578 0.20785 0.22042 0.22118 Eigenvalues --- 0.22751 0.22854 0.22997 0.23713 0.24108 Eigenvalues --- 0.24326 0.24599 0.24836 0.24992 0.24998 Eigenvalues --- 0.25352 0.25587 0.25923 0.26034 0.27277 Eigenvalues --- 0.29476 0.29741 0.30385 0.30966 0.32239 Eigenvalues --- 0.33538 0.34589 0.34630 0.34993 0.35037 Eigenvalues --- 0.35109 0.35203 0.35403 0.35841 0.35950 Eigenvalues --- 0.35989 0.36007 0.36019 0.36032 0.36186 Eigenvalues --- 0.36446 0.36455 0.36563 0.37145 0.38348 Eigenvalues --- 0.39047 0.40753 0.41513 0.42425 0.42898 Eigenvalues --- 0.43332 0.44126 0.46109 0.46285 0.47039 Eigenvalues --- 0.47257 0.47593 0.47957 0.48159 0.48359 Eigenvalues --- 0.48824 0.50182 0.51078 0.52733 0.52873 Eigenvalues --- 0.53112 0.53946 0.54694 0.56019 0.60862 Eigenvalues --- 0.64235 0.68879 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.55148262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57985548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 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0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.150191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092295 6.695093 2 9 0 -1.721948 11.017703 3.033570 3 9 0 2.311687 9.208288 -0.085584 4 8 0 1.182237 8.320717 4.471590 5 7 0 1.081373 11.279535 4.988729 6 7 0 2.355791 11.068397 5.374956 7 7 0 2.181673 13.006241 4.224086 8 7 0 -0.474761 7.323549 6.509807 9 7 0 3.565052 4.010532 12.040685 10 6 0 2.971508 12.130634 4.894058 11 6 0 0.999556 12.431915 4.301579 12 6 0 0.044965 10.310217 5.235654 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252578 8.310135 4.388828 15 6 0 -1.247073 7.079945 3.480818 16 6 0 -1.420926 7.886513 5.817135 17 6 0 -2.169437 7.369972 8.065338 18 6 0 -0.874233 7.027267 7.792965 19 6 0 2.814058 4.523568 11.322371 20 6 0 0.071306 6.388393 8.713537 21 6 0 -0.192537 6.308640 10.084393 22 6 0 0.700508 5.696737 10.942114 23 6 0 1.887080 5.154643 10.438773 24 6 0 2.164361 5.234331 9.071826 25 6 0 1.261857 5.845908 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191711 1.985635 28 6 0 1.306614 9.651817 0.684948 29 6 0 0.400638 10.547859 0.149012 30 6 0 -0.631536 11.001405 0.958247 31 6 0 -0.717790 10.539229 2.255860 32 1 0 4.028131 12.282174 5.038551 33 1 0 0.071155 12.800429 3.897915 34 1 0 1.026358 7.880755 5.322890 35 1 0 -2.084112 8.960739 4.117921 36 1 0 -2.727428 7.222467 8.973524 37 1 0 -1.096371 6.741497 10.489475 38 1 0 0.491463 5.641208 12.000471 39 1 0 3.081865 4.815614 8.684641 40 1 0 1.469376 5.902921 7.163657 41 1 0 1.944196 8.496031 2.372375 42 1 0 0.507750 10.883008 -0.871663 43 1 0 -1.364384 11.708310 0.598530 44 1 0 -0.909884 10.827891 5.198372 45 1 0 0.190824 9.913832 6.237838 46 1 0 -0.389449 6.452569 3.715213 47 1 0 -2.156660 6.498613 3.621124 48 1 0 -1.184041 7.378475 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378406 3.427799 5.617151 3.005364 0.000000 6 N 6.183111 4.702405 5.768834 3.121385 1.348293 7 N 7.488890 4.539809 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403764 2.809682 4.514981 9 N 9.329650 12.577000 13.252697 9.030321 10.427711 10 C 7.350850 5.169967 5.811394 4.230300 2.075077 11 C 6.306614 3.318798 5.600059 4.118766 1.344191 12 C 3.965629 2.910616 5.887941 2.415635 1.440378 13 C 3.993355 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753794 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200380 7.107853 2.962344 4.296551 17 C 1.712920 6.230961 9.481424 5.005263 5.942893 18 C 2.538949 6.268496 8.773737 4.115047 5.456181 19 C 8.173506 11.465311 12.342625 8.000898 9.421269 20 C 3.976222 7.543758 9.507662 4.791884 6.230385 21 C 4.690739 8.615595 10.867729 6.118988 7.231766 22 C 6.061743 9.834939 11.684905 6.998929 8.170403 23 C 6.750406 10.111260 11.286028 6.791767 8.238110 24 C 6.282664 9.220158 9.983596 5.626057 7.374892 25 C 4.970312 7.909981 9.023280 4.493855 6.325292 26 C 5.199207 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606813 29 C 7.731749 3.612035 2.345549 4.925012 4.941822 30 C 6.820815 2.344404 3.601030 4.776970 4.388188 31 C 5.519009 1.357241 4.053578 3.666246 3.354640 32 H 8.264878 6.219505 6.217051 4.910571 3.113061 33 H 6.230793 2.672157 5.813065 4.650961 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415611 35 H 2.839518 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120243 10.554790 6.062923 6.844367 37 H 4.413351 8.617877 11.381203 6.625777 7.456176 38 H 6.757349 10.686963 12.732242 8.021283 9.016831 39 H 7.105369 9.668356 9.838983 5.800355 7.709994 40 H 4.910260 7.307746 8.011643 3.629795 5.812816 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901734 43 H 7.252860 2.556210 4.497958 5.741225 5.043750 44 H 3.699607 2.319880 6.397016 3.345311 2.052568 45 H 3.617283 3.891601 6.706826 2.576926 2.053897 46 H 4.227868 4.804232 5.416289 2.555833 5.204302 47 H 3.541572 4.577813 6.406883 3.897639 5.934005 48 H 4.647249 3.726994 4.682564 3.260516 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676387 0.000000 9 N 9.783032 11.997322 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833404 0.000000 11 C 2.202429 1.316531 5.757195 11.721572 2.080961 12 C 2.436013 3.585712 3.288430 9.918947 3.463417 13 C 3.210065 4.413990 2.959540 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012345 5.717899 15 C 5.698784 6.886924 3.135376 10.288302 6.730760 16 C 4.958175 6.459731 1.300751 8.866555 6.177225 17 C 6.433832 8.090420 2.300817 7.744262 7.690919 18 C 5.710565 7.604182 1.376174 6.844784 7.016961 19 C 8.855311 11.078867 6.466606 1.158954 9.960695 20 C 6.186068 8.270715 2.455428 5.378699 7.481506 21 C 7.164360 9.210750 3.726574 4.819529 8.417029 22 C 7.911254 10.037658 4.865502 3.500823 9.117645 23 C 7.799643 10.017820 5.071412 2.586639 8.976876 24 C 6.909401 9.159883 4.230099 3.503391 8.103347 25 C 6.047754 8.252137 2.851319 4.822609 7.313975 26 C 3.657749 4.167875 4.416633 11.330330 4.285458 27 C 4.038099 4.526793 5.178831 11.552571 4.491594 28 C 5.010354 4.954129 6.520975 12.879340 5.160718 29 C 5.603934 5.081531 7.184860 13.934204 5.624056 30 C 5.332535 4.753863 6.661158 13.758782 5.454144 31 C 4.410860 4.285668 5.338139 12.518364 4.806619 32 H 2.093596 2.144069 6.857740 10.847322 1.077169 33 H 3.225082 2.145468 6.092309 12.480959 3.138945 34 H 3.454152 5.367749 1.993141 8.157963 4.693504 35 H 5.072978 5.879990 3.315347 10.917317 6.017468 36 H 7.319835 8.950333 3.339854 7.701903 8.556285 37 H 7.536431 9.447099 4.069759 5.620791 8.769215 38 H 8.765132 10.843093 5.823336 3.479609 9.938027 39 H 7.111855 9.369806 4.865102 3.484919 8.239552 40 H 5.537808 7.720466 2.495069 5.635459 6.796461 41 H 3.975170 4.881314 4.934006 10.780682 4.541431 42 H 6.516891 5.768604 8.253555 14.943452 6.392981 43 H 6.087975 5.234864 7.413553 14.645069 6.117996 44 H 3.279277 3.905402 3.766909 10.645125 4.105478 45 H 2.600897 4.193050 2.688222 8.939094 3.801599 46 H 5.621118 7.058346 2.928420 9.534941 6.702696 47 H 6.657407 7.844356 3.442934 10.479387 7.722573 48 H 5.897776 6.796856 4.135517 11.231566 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642816 4.775069 3.904006 4.685370 18 C 6.701573 4.261752 4.243118 3.657463 4.328555 19 C 10.729674 8.843151 8.893762 8.885360 9.193356 20 C 7.539972 5.241858 5.256239 4.914149 5.440378 21 C 8.506264 6.291208 6.504412 6.129366 6.731579 22 C 9.463020 7.367335 7.566662 7.320515 7.834364 23 C 9.560939 7.552866 7.595344 7.511086 7.870377 24 C 8.713050 6.706167 6.560963 6.562507 6.804670 25 C 7.668902 5.507057 5.307308 5.204431 5.504002 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988711 3.631445 2.524608 3.556886 3.573078 28 C 4.572007 4.768036 3.792937 4.697691 4.577415 29 C 4.599150 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682256 4.707017 5.885205 34 H 4.664425 2.621647 1.920090 2.500077 3.033647 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928167 5.584984 5.825536 4.937372 5.690482 37 H 8.663939 6.452988 6.799773 6.301025 7.018442 38 H 10.278366 8.231753 8.528925 8.252390 8.813453 39 H 9.030797 7.163026 6.898074 7.032287 7.137693 40 H 7.144227 5.017011 4.583697 4.572022 4.725228 41 H 4.483900 3.885449 2.719273 3.784178 3.663078 42 H 5.422491 6.151550 5.412470 6.114834 6.040429 43 H 4.452459 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207092 46 H 6.166502 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427687 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276222 6.743219 27 C 4.831428 7.193721 6.540890 10.560148 7.378070 28 C 6.074134 8.471122 7.884685 11.904877 8.754094 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127926 7.909870 12.698407 9.050877 31 C 4.495995 6.775065 6.558802 11.439569 7.717104 32 H 7.044164 8.467646 7.696364 10.057650 7.993663 33 H 5.482361 7.202606 7.028128 11.452183 8.019004 34 H 2.496700 4.242055 3.231402 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821531 2.724498 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854063 7.113355 6.283598 9.830542 6.939754 42 H 7.578837 9.968888 9.583965 13.944748 10.595664 43 H 6.468629 8.673091 8.597227 13.567633 9.808979 44 H 3.048890 4.665102 4.601948 9.545449 5.747022 45 H 2.623881 3.921966 3.447466 7.860583 4.309535 46 H 2.745581 4.788901 4.146486 8.476577 5.019926 47 H 2.700006 4.528848 4.396402 9.376462 5.559555 48 H 3.427346 5.714999 5.377458 10.154012 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012768 9.055336 9.014342 7.910071 6.698302 27 C 8.711420 9.628091 9.391616 8.171439 7.077116 28 C 10.088303 11.009971 10.756329 9.517858 8.443362 29 C 10.818254 11.836991 11.712194 10.533798 9.381854 30 C 10.271382 11.383823 11.419651 10.339552 9.106184 31 C 8.914017 10.045511 10.136034 9.105280 7.844625 32 H 8.885813 9.449503 9.195010 8.331449 7.694840 33 H 8.971364 10.023935 10.224406 9.401953 8.275187 34 H 5.160345 6.037531 5.860443 4.727910 3.549573 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296115 9.100727 8.731261 7.454516 6.457860 42 H 11.893292 12.903483 12.753144 11.555296 10.422632 43 H 10.977762 12.140532 12.261850 11.232150 9.968873 44 H 6.694133 7.868460 8.214046 7.466092 6.219119 45 H 5.285864 6.338286 6.570770 5.815846 4.650917 46 H 6.373848 7.347610 7.216194 6.057999 4.837742 47 H 6.757789 7.899576 8.039803 7.069638 5.768715 48 H 7.786301 8.873262 8.855652 7.735900 6.465820 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174321 5.768821 6.330414 6.324693 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032100 36 H 7.235579 8.262397 9.532876 9.935544 9.105921 37 H 8.310916 9.147165 10.505858 11.120009 10.450224 38 H 10.030577 10.650326 12.032893 12.827336 12.325727 39 H 8.136502 8.216115 9.515012 10.625656 10.571211 40 H 5.880855 6.139360 7.486947 8.480737 8.301535 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359572 3.615950 4.721687 5.487571 5.324601 47 H 3.997810 4.616203 5.527937 5.915381 5.449041 48 H 2.664454 3.042318 3.799660 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335165 5.210199 0.000000 35 H 2.797452 7.017051 4.408719 3.506187 0.000000 36 H 7.756711 9.312477 8.044100 5.277441 5.197338 37 H 9.075159 9.309790 9.028978 5.700657 6.818898 38 H 10.973165 10.250794 10.820468 7.063411 8.932383 39 H 9.408845 8.362949 9.784395 4.992150 8.045142 40 H 7.096867 7.194315 7.758590 2.737976 5.590531 41 H 3.357738 5.078008 4.935930 3.150640 4.414765 42 H 3.376615 7.020070 5.159069 6.903257 5.942122 43 H 2.128750 7.008732 3.760244 6.533407 4.522529 44 H 2.962871 5.150191 2.558229 3.528477 2.456103 45 H 4.131931 4.666075 3.717796 2.380893 3.252349 46 H 4.351817 7.433071 6.367172 2.574656 3.053682 47 H 4.501207 8.585471 6.689743 3.864962 2.512794 48 H 3.200028 7.614893 5.754171 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843684 10.146954 7.394894 5.468643 42 H 10.990616 12.198392 13.898509 11.608715 9.502229 43 H 9.597979 11.071217 13.048301 11.517967 9.210517 44 H 5.527596 6.687986 8.667987 8.014711 5.811931 45 H 4.821164 5.458663 7.180086 6.351124 4.310364 46 H 5.805921 6.817172 8.371368 6.278921 3.955896 47 H 5.431199 6.953952 8.829561 7.477555 5.104168 48 H 6.719107 8.079163 9.864364 7.988271 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439968 6.187652 4.649092 4.322117 47 H 4.729278 6.819614 6.074926 4.773343 4.901183 48 H 3.322474 5.107263 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675636018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277349775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000021 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 0.000001380 -0.000000042 2 9 0.000001309 0.000001696 0.000000625 3 9 0.000000381 0.000000327 0.000000165 4 8 -0.000000021 -0.000000192 -0.000000047 5 7 0.000001371 -0.000000355 0.000000830 6 7 0.000001311 -0.000001053 0.000000484 7 7 0.000002603 -0.000000708 0.000001179 8 7 -0.000000634 0.000000128 -0.000000398 9 7 -0.000002422 -0.000003313 -0.000001150 10 6 0.000001880 -0.000001063 0.000000900 11 6 0.000002115 -0.000000183 0.000000968 12 6 0.000000980 0.000000241 0.000000435 13 6 0.000000214 0.000000428 0.000000120 14 6 -0.000000090 0.000001121 -0.000000103 15 6 -0.000000788 0.000001381 -0.000000329 16 6 -0.000000234 0.000000820 -0.000000078 17 6 -0.000000735 0.000000666 -0.000000278 18 6 -0.000000764 0.000000167 -0.000000423 19 6 -0.000002108 -0.000002816 -0.000000972 20 6 -0.000001132 -0.000000711 -0.000000488 21 6 -0.000001208 -0.000000859 -0.000000558 22 6 -0.000001566 -0.000001575 -0.000000715 23 6 -0.000001743 -0.000002092 -0.000000802 24 6 -0.000001706 -0.000001856 -0.000000808 25 6 -0.000001467 -0.000001151 -0.000000727 26 6 0.000000605 0.000000726 0.000000318 27 6 0.000000394 0.000000360 0.000000167 28 6 0.000000576 0.000000699 0.000000287 29 6 0.000001106 0.000001285 0.000000494 30 6 0.000001321 0.000001638 0.000000618 31 6 0.000001036 0.000001414 0.000000473 32 1 0.000001955 -0.000001863 0.000000932 33 1 0.000002211 0.000000567 0.000001037 34 1 -0.000000330 -0.000000390 -0.000000140 35 1 0.000000214 0.000001611 0.000000101 36 1 -0.000000694 0.000000750 -0.000000350 37 1 -0.000000942 -0.000000527 -0.000000446 38 1 -0.000001547 -0.000001727 -0.000000701 39 1 -0.000001942 -0.000002250 -0.000000931 40 1 -0.000001373 -0.000001003 -0.000000659 41 1 -0.000000012 -0.000000088 -0.000000001 42 1 0.000001255 0.000001488 0.000000592 43 1 0.000001696 0.000002113 0.000000798 44 1 0.000001175 0.000000750 0.000000575 45 1 0.000000745 -0.000000145 0.000000367 46 1 -0.000001073 0.000000815 -0.000000508 47 1 -0.000001055 0.000001789 -0.000000506 48 1 -0.000000600 0.000001561 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001114 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 0.000000041 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= -8.05D-11 DEPred=-2.15D-11 R= 3.74D+00 Trust test= 3.74D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00177 0.00289 0.00357 0.00682 Eigenvalues --- 0.00862 0.01128 0.01335 0.01688 0.01751 Eigenvalues --- 0.01832 0.01869 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02230 Eigenvalues --- 0.02245 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02298 0.02314 0.02317 0.02332 0.02415 Eigenvalues --- 0.02514 0.02614 0.02890 0.03746 0.04565 Eigenvalues --- 0.04930 0.05017 0.05368 0.05460 0.05610 Eigenvalues --- 0.05701 0.05979 0.06467 0.06739 0.07114 Eigenvalues --- 0.07538 0.08190 0.08265 0.09538 0.12789 Eigenvalues --- 0.15205 0.15671 0.15766 0.15919 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16052 0.16300 0.16682 0.17136 Eigenvalues --- 0.19138 0.19561 0.20833 0.22042 0.22184 Eigenvalues --- 0.22728 0.22922 0.22989 0.23759 0.24121 Eigenvalues --- 0.24339 0.24600 0.24864 0.24993 0.24998 Eigenvalues --- 0.25411 0.25619 0.25926 0.26053 0.27325 Eigenvalues --- 0.29532 0.29769 0.30366 0.30957 0.32255 Eigenvalues --- 0.33533 0.34571 0.34651 0.34996 0.35039 Eigenvalues --- 0.35109 0.35204 0.35403 0.35841 0.35951 Eigenvalues --- 0.35990 0.36011 0.36021 0.36037 0.36187 Eigenvalues --- 0.36444 0.36461 0.36554 0.37153 0.38402 Eigenvalues --- 0.39057 0.40811 0.41553 0.42448 0.42904 Eigenvalues --- 0.43385 0.44169 0.46113 0.46313 0.47107 Eigenvalues --- 0.47265 0.47596 0.47954 0.48205 0.48381 Eigenvalues --- 0.48826 0.50254 0.51224 0.52758 0.52914 Eigenvalues --- 0.53124 0.53959 0.54745 0.56037 0.60895 Eigenvalues --- 0.64291 0.69186 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.41744788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53167 0.46833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 -0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 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1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 -0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 -0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 0.00000 1.92849 A35 1.92794 0.00000 -0.00000 0.00000 0.00000 1.92794 A36 1.89959 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.530442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092285 6.695092 2 9 0 -1.721943 11.017711 3.033574 3 9 0 2.311676 9.208276 -0.085589 4 8 0 1.182233 8.320712 4.471588 5 7 0 1.081383 11.279529 4.988728 6 7 0 2.355801 11.068384 5.374953 7 7 0 2.181691 13.006229 4.224084 8 7 0 -0.474763 7.323554 6.509810 9 7 0 3.565062 4.010553 12.040687 10 6 0 2.971523 12.130618 4.894055 11 6 0 0.999572 12.431910 4.301577 12 6 0 0.044970 10.310217 5.235654 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247084 7.079951 3.480819 16 6 0 -1.420930 7.886516 5.817137 17 6 0 -2.169445 7.369961 8.065335 18 6 0 -0.874237 7.027265 7.792965 19 6 0 2.814065 4.523584 11.322373 20 6 0 0.071303 6.388394 8.713537 21 6 0 -0.192557 6.308608 10.084389 22 6 0 0.700492 5.696709 10.942109 23 6 0 1.887084 5.154653 10.438775 24 6 0 2.164381 5.234375 9.071833 25 6 0 1.261874 5.845946 8.221759 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217015 9.191705 1.985632 28 6 0 1.306607 9.651810 0.684945 29 6 0 0.400634 10.547857 0.149012 30 6 0 -0.631536 11.001408 0.958249 31 6 0 -0.717790 10.539232 2.255862 32 1 0 4.028146 12.282153 5.038547 33 1 0 0.071172 12.800429 3.897914 34 1 0 1.026354 7.880751 5.322888 35 1 0 -2.084115 8.960747 4.117926 36 1 0 -2.727437 7.222452 8.973520 37 1 0 -1.096407 6.741433 10.489467 38 1 0 0.491433 5.641154 12.000463 39 1 0 3.081900 4.815687 8.684652 40 1 0 1.469407 5.902985 7.163668 41 1 0 1.944187 8.496021 2.372371 42 1 0 0.507745 10.883005 -0.871664 43 1 0 -1.364382 11.708316 0.598533 44 1 0 -0.909876 10.827895 5.198373 45 1 0 0.190829 9.913830 6.237838 46 1 0 -0.389462 6.452572 3.715210 47 1 0 -2.156673 6.498621 3.621127 48 1 0 -1.184056 7.378482 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832635 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778208 0.000000 5 N 5.378421 3.427800 5.617152 3.005362 0.000000 6 N 6.183125 4.702406 5.768836 3.121383 1.348293 7 N 7.488906 4.539811 5.745835 4.797317 2.185601 8 N 2.551584 5.223645 7.403763 2.809681 4.514977 9 N 9.329651 12.576994 13.252693 9.030317 10.427695 10 C 7.350864 5.169968 5.811396 4.230298 2.075077 11 C 6.306631 3.318800 5.600059 4.118764 1.344191 12 C 3.965643 2.910616 5.887941 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753786 3.991425 5.469351 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296553 17 C 1.712920 6.230968 9.481424 5.005266 5.942905 18 C 2.538949 6.268498 8.773737 4.115048 5.456184 19 C 8.173508 11.465306 12.342622 8.000894 9.421255 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615606 10.867736 6.118999 7.231787 22 C 6.061743 9.834947 11.684911 6.998937 8.170417 23 C 6.750407 10.111257 11.286025 6.791764 8.238099 24 C 6.282665 9.220144 9.983584 5.626042 7.374858 25 C 4.970313 7.909967 9.023268 4.493839 6.325258 26 C 5.199211 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500377 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925011 4.941823 30 C 6.820821 2.344404 3.601030 4.776969 4.388189 31 C 5.519016 1.357241 4.053578 3.666246 3.354641 32 H 8.264892 6.219506 6.217054 4.910568 3.113062 33 H 6.230812 2.672158 5.813064 4.650959 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120250 10.554790 6.062927 6.844381 37 H 4.413351 8.617899 11.381219 6.625797 7.456220 38 H 6.757349 10.686977 12.732253 8.021296 9.016859 39 H 7.105370 9.668334 9.838963 5.800331 7.709940 40 H 4.910263 7.307723 8.011622 3.629761 5.812758 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964111 5.901735 43 H 7.252866 2.556210 4.497958 5.741225 5.043752 44 H 3.699625 2.319879 6.397016 3.345311 2.052568 45 H 3.617297 3.891601 6.706826 2.576926 2.053897 46 H 4.227862 4.804230 5.416283 2.555832 5.204301 47 H 3.541559 4.577814 6.406880 3.897638 5.934004 48 H 4.647242 3.726993 4.682562 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676383 0.000000 9 N 9.783011 11.997300 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833380 0.000000 11 C 2.202429 1.316532 5.757191 11.721554 2.080961 12 C 2.436013 3.585712 3.288427 9.918937 3.463417 13 C 3.210064 4.413990 2.959539 9.974460 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135380 10.288309 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433843 8.090433 2.300817 7.744264 7.690931 18 C 5.710566 7.604185 1.376174 6.844785 7.016963 19 C 8.855293 11.078848 6.466606 1.158954 9.960674 20 C 6.186063 8.270712 2.455428 5.378700 7.481501 21 C 7.164383 9.210774 3.726576 4.819529 8.417052 22 C 7.911268 10.037674 4.865504 3.500823 9.117660 23 C 7.799628 10.017805 5.071412 2.586639 8.976860 24 C 6.909358 9.159841 4.230096 3.503391 8.103301 25 C 6.047713 8.252098 2.851317 4.822609 7.313933 26 C 3.657750 4.167875 4.416632 11.330325 4.285459 27 C 4.038100 4.526794 5.178830 11.552567 4.491595 28 C 5.010356 4.954130 6.520974 12.879335 5.160720 29 C 5.603935 5.081533 7.184859 13.934199 5.624059 30 C 5.332536 4.753865 6.661157 13.758777 5.454147 31 C 4.410861 4.285670 5.338138 12.518358 4.806620 32 H 2.093596 2.144069 6.857733 10.847294 1.077169 33 H 3.225081 2.145468 6.092307 12.480944 3.138945 34 H 3.454149 5.367746 1.993139 8.157959 4.693501 35 H 5.072978 5.879991 3.315346 10.917316 6.017469 36 H 7.319848 8.950350 3.339854 7.701906 8.556300 37 H 7.536477 9.447149 4.069764 5.620790 8.769265 38 H 8.765162 10.843125 5.823339 3.479609 9.938059 39 H 7.111789 9.369739 4.865099 3.484920 8.239479 40 H 5.537738 7.720400 2.495064 5.635459 6.796389 41 H 3.975170 4.881314 4.934004 10.780678 4.541432 42 H 6.516893 5.768606 8.253554 14.943447 6.392984 43 H 6.087977 5.234867 7.413552 14.645063 6.117999 44 H 3.279277 3.905402 3.766908 10.645116 4.105479 45 H 2.600897 4.193050 2.688217 8.939083 3.801599 46 H 5.621115 7.058343 2.928426 9.534951 6.702693 47 H 6.657406 7.844356 3.442938 10.479395 7.722572 48 H 5.897776 6.796856 4.135521 11.231574 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059169 4.642826 4.775074 3.904005 4.685365 18 C 6.701577 4.261755 4.243120 3.657464 4.328556 19 C 10.729658 8.843142 8.893758 8.885360 9.193363 20 C 7.539970 5.241857 5.256239 4.914150 5.440381 21 C 8.506286 6.291226 6.504422 6.129369 6.731577 22 C 9.463035 7.367347 7.566669 7.320518 7.834364 23 C 9.560927 7.552860 7.595341 7.511086 7.870383 24 C 8.713015 6.706142 6.560949 6.562505 6.804681 25 C 7.668868 5.507031 5.307293 5.204429 5.504013 26 C 3.275491 2.526999 1.516899 2.515761 3.005633 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083531 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664423 2.621646 1.920090 2.500078 3.033648 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928183 5.584996 5.825540 4.937371 5.690476 37 H 8.663985 6.453024 6.799794 6.301031 7.018436 38 H 10.278395 8.231775 8.528938 8.252394 8.813450 39 H 9.030740 7.162987 6.898051 7.032283 7.137708 40 H 7.144170 5.016966 4.583668 4.572017 4.725246 41 H 4.483900 3.885450 2.719273 3.784177 3.663075 42 H 5.422492 6.151551 5.412470 6.114833 6.040426 43 H 4.452460 5.044189 4.676144 5.091803 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427687 2.792063 24 C 5.520992 4.935161 3.752753 2.447906 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276218 6.743219 27 C 4.831427 7.193723 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521386 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127930 7.909871 12.698403 9.050877 31 C 4.495997 6.775069 6.558803 11.439565 7.717104 32 H 7.044164 8.467657 7.696365 10.057626 7.993657 33 H 5.482365 7.202621 7.028132 11.452170 8.019004 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821535 2.724495 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583196 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939753 42 H 7.578837 9.968890 9.583965 13.944743 10.595664 43 H 6.468630 8.673096 8.597228 13.567628 9.808979 44 H 3.048894 4.665114 4.601952 9.545441 5.747022 45 H 2.623882 3.921978 3.447470 7.860574 4.309533 46 H 2.745581 4.788897 4.146488 8.476586 5.019931 47 H 2.700005 4.528839 4.396400 9.376470 5.559556 48 H 3.427346 5.714994 5.377459 10.154020 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012778 9.055343 9.014339 7.910057 6.698288 27 C 8.711429 9.628098 9.391613 8.171426 7.077103 28 C 10.088311 11.009978 10.756327 9.517846 8.443350 29 C 10.818264 11.836998 11.712191 10.533786 9.381842 30 C 10.271392 11.383830 11.419648 10.339539 9.106172 31 C 8.914028 10.045519 10.136031 9.105267 7.844612 32 H 8.885837 9.449518 9.194991 8.331398 7.694794 33 H 8.971386 10.023949 10.224396 9.401922 8.275158 34 H 5.160355 6.037538 5.860440 4.727896 3.549556 35 H 6.797831 8.060859 8.379135 7.515102 6.143214 36 H 2.914577 4.237208 5.264652 5.281288 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296124 9.100733 8.731258 7.454503 6.457847 42 H 11.893301 12.903490 12.753141 11.555284 10.422620 43 H 10.977772 12.140539 12.261847 11.232137 9.968860 44 H 6.694151 7.868472 8.214041 7.466071 6.219098 45 H 5.285884 6.338299 6.570762 5.815818 4.650888 46 H 6.373848 7.347612 7.216203 6.058014 4.837757 47 H 6.757781 7.899571 8.039809 7.069654 5.768731 48 H 7.786301 8.873264 8.855658 7.735910 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174323 5.768824 6.330418 6.324696 33 H 3.350751 4.241776 4.665112 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235583 8.262398 9.532878 9.935547 9.105925 37 H 8.310936 9.147183 10.505875 11.120028 10.450244 38 H 10.030589 10.650338 12.032905 12.827349 12.325740 39 H 8.136479 8.216093 9.514991 10.625635 10.571189 40 H 5.880830 6.139335 7.486924 8.480714 8.301512 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615944 4.721681 5.487566 5.324598 47 H 3.997809 4.616201 5.527935 5.915379 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335161 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756716 9.312491 8.044117 5.277444 5.197338 37 H 9.075180 9.309841 9.029022 5.700675 6.818904 38 H 10.973178 10.250828 10.820496 7.063422 8.932386 39 H 9.408823 8.362868 9.784346 4.992127 8.045136 40 H 7.096843 7.194239 7.758540 2.737941 5.590525 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020073 5.159068 6.903257 5.942122 43 H 2.128750 7.008735 3.760245 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351814 7.433068 6.367170 2.574657 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512795 48 H 3.200027 7.614893 5.754170 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278099 0.000000 38 H 4.692974 2.452541 0.000000 39 H 6.294788 4.942074 4.287950 0.000000 40 H 4.757105 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843700 10.146966 7.394872 5.468618 42 H 10.990618 12.198410 13.898521 11.608694 9.502207 43 H 9.597984 11.071238 13.048314 11.517945 9.210495 44 H 5.527611 6.688022 8.668008 8.014677 5.811894 45 H 4.821177 5.458703 7.180109 6.351083 4.310314 46 H 5.805916 6.817167 8.371367 6.278941 3.955920 47 H 5.431188 6.953935 8.829551 7.477579 5.104197 48 H 6.719102 8.079159 9.864364 7.988285 5.618663 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380061 6.439963 6.187648 4.649092 4.322118 47 H 4.729275 6.819612 6.074926 4.773345 4.901183 48 H 3.322474 5.107260 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675705766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277419536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3096 1480. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000218 0.000001416 -0.000000138 2 9 0.000001332 0.000001694 0.000000617 3 9 0.000000378 0.000000335 0.000000169 4 8 -0.000000102 -0.000000207 -0.000000051 5 7 0.000001405 -0.000000188 0.000000616 6 7 0.000001448 -0.000001091 0.000000713 7 7 0.000002236 -0.000000697 0.000001096 8 7 -0.000000637 0.000000147 -0.000000231 9 7 -0.000002364 -0.000003387 -0.000001084 10 6 0.000001934 -0.000001281 0.000000911 11 6 0.000002089 -0.000000001 0.000000962 12 6 0.000000903 0.000000151 0.000000438 13 6 0.000000335 0.000000481 0.000000158 14 6 -0.000000095 0.000001113 -0.000000049 15 6 -0.000000771 0.000001318 -0.000000374 16 6 -0.000000415 0.000000878 -0.000000222 17 6 -0.000000526 0.000000661 -0.000000306 18 6 -0.000000806 0.000000026 -0.000000297 19 6 -0.000002187 -0.000002732 -0.000001053 20 6 -0.000001155 -0.000000648 -0.000000588 21 6 -0.000001154 -0.000000877 -0.000000570 22 6 -0.000001482 -0.000001562 -0.000000700 23 6 -0.000001802 -0.000002059 -0.000000857 24 6 -0.000001775 -0.000001872 -0.000000825 25 6 -0.000001415 -0.000001204 -0.000000610 26 6 0.000000586 0.000000751 0.000000261 27 6 0.000000354 0.000000402 0.000000176 28 6 0.000000586 0.000000693 0.000000280 29 6 0.000001086 0.000001285 0.000000510 30 6 0.000001322 0.000001628 0.000000631 31 6 0.000001082 0.000001348 0.000000491 32 1 0.000002012 -0.000001852 0.000000949 33 1 0.000002324 0.000000509 0.000001097 34 1 -0.000000341 -0.000000330 -0.000000159 35 1 0.000000234 0.000001613 0.000000111 36 1 -0.000000698 0.000000746 -0.000000326 37 1 -0.000000954 -0.000000482 -0.000000438 38 1 -0.000001531 -0.000001705 -0.000000728 39 1 -0.000001988 -0.000002267 -0.000000916 40 1 -0.000001393 -0.000001040 -0.000000657 41 1 -0.000000011 -0.000000079 -0.000000002 42 1 0.000001260 0.000001488 0.000000592 43 1 0.000001693 0.000002113 0.000000793 44 1 0.000001241 0.000000721 0.000000573 45 1 0.000000742 -0.000000114 0.000000350 46 1 -0.000001093 0.000000819 -0.000000517 47 1 -0.000001070 0.000001781 -0.000000509 48 1 -0.000000599 0.000001557 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001113 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 0.000000024 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= 2.55D-11 DEPred=-1.53D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00205 0.00282 0.00349 0.00684 Eigenvalues --- 0.00857 0.01128 0.01335 0.01689 0.01731 Eigenvalues --- 0.01827 0.01865 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02230 Eigenvalues --- 0.02244 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02412 Eigenvalues --- 0.02516 0.02615 0.02893 0.03748 0.04570 Eigenvalues --- 0.04881 0.05012 0.05376 0.05443 0.05607 Eigenvalues --- 0.05701 0.05990 0.06463 0.06731 0.07204 Eigenvalues --- 0.07515 0.08187 0.08275 0.09539 0.12784 Eigenvalues --- 0.15068 0.15627 0.15749 0.15919 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16051 0.16277 0.16675 0.17129 Eigenvalues --- 0.19108 0.19580 0.20807 0.22040 0.22131 Eigenvalues --- 0.22746 0.22843 0.23014 0.23742 0.24147 Eigenvalues --- 0.24349 0.24598 0.24829 0.24992 0.24999 Eigenvalues --- 0.25337 0.25611 0.25927 0.26053 0.27376 Eigenvalues --- 0.29490 0.29750 0.30435 0.30968 0.32258 Eigenvalues --- 0.33552 0.34598 0.34651 0.34996 0.35039 Eigenvalues --- 0.35109 0.35216 0.35405 0.35842 0.35951 Eigenvalues --- 0.35991 0.36009 0.36019 0.36037 0.36187 Eigenvalues --- 0.36448 0.36457 0.36567 0.37152 0.38410 Eigenvalues --- 0.39065 0.40835 0.41529 0.42433 0.42897 Eigenvalues --- 0.43345 0.44128 0.46112 0.46284 0.47071 Eigenvalues --- 0.47262 0.47597 0.47962 0.48224 0.48348 Eigenvalues --- 0.48825 0.50212 0.51308 0.52732 0.52831 Eigenvalues --- 0.53112 0.53945 0.54711 0.56055 0.60936 Eigenvalues --- 0.64148 0.68965 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.12027564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66983066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 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0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.246885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092300 6.695094 2 9 0 -1.721950 11.017700 3.033568 3 9 0 2.311692 9.208291 -0.085581 4 8 0 1.182239 8.320719 4.471592 5 7 0 1.081368 11.279538 4.988730 6 7 0 2.355786 11.068404 5.374958 7 7 0 2.181664 13.006246 4.224087 8 7 0 -0.474760 7.323546 6.509806 9 7 0 3.565049 4.010523 12.040682 10 6 0 2.971501 12.130642 4.894060 11 6 0 0.999549 12.431918 4.301579 12 6 0 0.044962 10.310218 5.235654 13 6 0 0.064278 9.133272 4.230943 14 6 0 -1.252576 8.310133 4.388828 15 6 0 -1.247066 7.079941 3.480819 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169434 7.369977 8.065339 18 6 0 -0.874231 7.027268 7.792965 19 6 0 2.814055 4.523561 11.322368 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192529 6.308655 10.084395 22 6 0 0.700515 5.696750 10.942115 23 6 0 1.887078 5.154638 10.438772 24 6 0 2.164351 5.234311 9.071822 25 6 0 1.261849 5.845891 8.221749 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217024 9.191713 1.985636 28 6 0 1.306618 9.651819 0.684950 29 6 0 0.400640 10.547860 0.149013 30 6 0 -0.631535 11.001403 0.958247 31 6 0 -0.717790 10.539227 2.255859 32 1 0 4.028123 12.282185 5.038554 33 1 0 0.071147 12.800429 3.897914 34 1 0 1.026360 7.880755 5.322890 35 1 0 -2.084111 8.960735 4.117918 36 1 0 -2.727424 7.222475 8.973526 37 1 0 -1.096355 6.741526 10.489478 38 1 0 0.491477 5.641233 12.000474 39 1 0 3.081848 4.815581 8.684634 40 1 0 1.469361 5.902893 7.163652 41 1 0 1.944200 8.496034 2.372377 42 1 0 0.507753 10.883008 -0.871662 43 1 0 -1.364385 11.708307 0.598528 44 1 0 -0.909888 10.827889 5.198371 45 1 0 0.190822 9.913832 6.237838 46 1 0 -0.389443 6.452567 3.715217 47 1 0 -2.156653 6.498609 3.621123 48 1 0 -1.184032 7.378471 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832621 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378398 3.427798 5.617151 3.005364 0.000000 6 N 6.183105 4.702404 5.768834 3.121386 1.348293 7 N 7.488882 4.539807 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403764 2.809683 4.514984 9 N 9.329649 12.577002 13.252696 9.030321 10.427717 10 C 7.350842 5.169966 5.811394 4.230301 2.075077 11 C 6.306606 3.318797 5.600059 4.118766 1.344191 12 C 3.965622 2.910617 5.887941 2.415635 1.440378 13 C 3.993352 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753798 3.991427 5.469355 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230958 9.481424 5.005262 5.942887 18 C 2.538949 6.268494 8.773737 4.115046 5.456180 19 C 8.173506 11.465312 12.342624 8.000898 9.421274 20 C 3.976221 7.543758 9.507661 4.791884 6.230386 21 C 4.690739 8.615590 10.867724 6.118983 7.231756 22 C 6.061743 9.834935 11.684900 6.998924 8.170396 23 C 6.750405 10.111261 11.286027 6.791767 8.238114 24 C 6.282663 9.220164 9.983599 5.626062 7.374907 25 C 4.970311 7.909986 9.023283 4.493862 6.325307 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341868 4.015714 4.606814 29 C 7.731748 3.612035 2.345548 4.925012 4.941822 30 C 6.820813 2.344404 3.601030 4.776970 4.388187 31 C 5.519007 1.357241 4.053578 3.666246 3.354640 32 H 8.264871 6.219504 6.217051 4.910571 3.113062 33 H 6.230785 2.672155 5.813065 4.650960 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415613 35 H 2.839518 2.353313 6.087181 3.347201 4.019380 36 H 2.444970 7.120240 10.554790 6.062922 6.844360 37 H 4.413351 8.617867 11.381195 6.625768 7.456156 38 H 6.757350 10.686957 12.732236 8.021276 9.016819 39 H 7.105368 9.668365 9.838990 5.800365 7.710017 40 H 4.910259 7.307756 8.011651 3.629809 5.812842 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901734 43 H 7.252858 2.556210 4.497958 5.741225 5.043750 44 H 3.699598 2.319880 6.397017 3.345311 2.052568 45 H 3.617276 3.891601 6.706826 2.576925 2.053897 46 H 4.227872 4.804233 5.416291 2.555833 5.204303 47 H 3.541579 4.577813 6.406883 3.897639 5.934005 48 H 4.647254 3.726997 4.682563 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676390 0.000000 9 N 9.783040 11.997331 7.608336 0.000000 10 C 1.318605 1.356241 6.131519 10.833413 0.000000 11 C 2.202429 1.316531 5.757197 11.721579 2.080961 12 C 2.436013 3.585712 3.288432 9.918950 3.463417 13 C 3.210065 4.413990 2.959541 9.974466 4.227990 14 C 4.647665 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135373 10.288296 6.730760 16 C 4.958175 6.459730 1.300751 8.866554 6.177225 17 C 6.433827 8.090414 2.300817 7.744261 7.690914 18 C 5.710564 7.604181 1.376173 6.844784 7.016960 19 C 8.855318 11.078875 6.466605 1.158954 9.960704 20 C 6.186069 8.270716 2.455428 5.378699 7.481508 21 C 7.164350 9.210740 3.726573 4.819529 8.417018 22 C 7.911246 10.037651 4.865501 3.500823 9.117638 23 C 7.799649 10.017826 5.071411 2.586639 8.976883 24 C 6.909420 9.159902 4.230099 3.503390 8.103367 25 C 6.047773 8.252154 2.851320 4.822609 7.313995 26 C 3.657749 4.167874 4.416634 11.330330 4.285458 27 C 4.038100 4.526793 5.178831 11.552571 4.491594 28 C 5.010354 4.954128 6.520975 12.879340 5.160718 29 C 5.603933 5.081530 7.184860 13.934204 5.624055 30 C 5.332534 4.753861 6.661158 13.758783 5.454143 31 C 4.410859 4.285667 5.338139 12.518365 4.806618 32 H 2.093596 2.144069 6.857743 10.847333 1.077169 33 H 3.225082 2.145468 6.092310 12.480965 3.138945 34 H 3.454155 5.367752 1.993141 8.157963 4.693507 35 H 5.072978 5.879989 3.315347 10.917316 6.017468 36 H 7.319828 8.950326 3.339854 7.701902 8.556278 37 H 7.536409 9.447077 4.069757 5.620791 8.769192 38 H 8.765118 10.843079 5.823335 3.479609 9.938012 39 H 7.111885 9.369835 4.865103 3.484919 8.239584 40 H 5.537840 7.720495 2.495071 5.635459 6.796494 41 H 3.975170 4.881315 4.934006 10.780681 4.541432 42 H 6.516891 5.768603 8.253555 14.943452 6.392980 43 H 6.087974 5.234862 7.413553 14.645070 6.117995 44 H 3.279277 3.905402 3.766910 10.645128 4.105478 45 H 2.600897 4.193050 2.688224 8.939098 3.801600 46 H 5.621118 7.058346 2.928415 9.534933 6.702697 47 H 6.657407 7.844355 3.442931 10.479380 7.722573 48 H 5.897775 6.796855 4.135514 11.231560 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368082 2.891590 2.505241 1.499285 2.477731 17 C 7.059149 4.642810 4.775067 3.904006 4.685372 18 C 6.701572 4.261750 4.243117 3.657463 4.328554 19 C 10.729680 8.843154 8.893763 8.885359 9.193350 20 C 7.539973 5.241858 5.256239 4.914148 5.440375 21 C 8.506254 6.291200 6.504406 6.129364 6.731579 22 C 9.463014 7.367329 7.566657 7.320513 7.834362 23 C 9.560944 7.552869 7.595344 7.511085 7.870372 24 C 8.713066 6.706178 6.560968 6.562507 6.804663 25 C 7.668917 5.507068 5.307314 5.204431 5.503994 26 C 3.275491 2.526999 1.516899 2.515761 3.005636 27 C 3.988710 3.631445 2.524608 3.556885 3.573079 28 C 4.572007 4.768037 3.792937 4.697691 4.577416 29 C 4.599149 5.104596 4.333169 5.071151 5.083535 30 C 3.985558 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682255 4.707016 5.885205 34 H 4.664427 2.621649 1.920091 2.500077 3.033644 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928160 5.584978 5.825533 4.937372 5.690484 37 H 8.663918 6.452972 6.799763 6.301022 7.018444 38 H 10.278353 8.231743 8.528918 8.252388 8.813452 39 H 9.030821 7.163042 6.898083 7.032288 7.137683 40 H 7.144253 5.017031 4.583709 4.572023 4.725217 41 H 4.483900 3.885449 2.719273 3.784178 3.663078 42 H 5.422491 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560148 7.378070 28 C 6.074134 8.471121 7.884684 11.904876 8.754093 29 C 6.521385 8.909121 8.511749 12.921324 9.526840 30 C 5.825330 8.127924 7.909869 12.698408 9.050877 31 C 4.495995 6.775063 6.558801 11.439570 7.717104 32 H 7.044164 8.467640 7.696363 10.057660 7.993665 33 H 5.482359 7.202600 7.028126 11.452189 8.019005 34 H 2.496700 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667327 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830541 6.939753 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468628 8.673089 8.597226 13.567634 9.808978 44 H 3.048888 4.665095 4.601946 9.545451 5.747021 45 H 2.623880 3.921960 3.447464 7.860587 4.309535 46 H 2.745580 4.788901 4.146484 8.476569 5.019921 47 H 2.700007 4.528852 4.396402 9.376456 5.559552 48 H 3.427346 5.715001 5.377457 10.154006 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012763 9.055332 9.014342 7.910076 6.698307 27 C 8.711415 9.628087 9.391616 8.171443 7.077121 28 C 10.088298 11.009967 10.756329 9.517862 8.443366 29 C 10.818250 11.836986 11.712193 10.533802 9.381858 30 C 10.271377 11.383819 11.419651 10.339557 9.106189 31 C 8.914012 10.045507 10.136035 9.105285 7.844630 32 H 8.885802 9.449495 9.195018 8.331471 7.694861 33 H 8.971355 10.023928 10.224410 9.401966 8.275200 34 H 5.160340 6.037527 5.860443 4.727914 3.549579 35 H 6.797827 8.060857 8.379135 7.515106 6.143218 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296111 9.100722 8.731260 7.454519 6.457864 42 H 11.893287 12.903479 12.753144 11.555300 10.422636 43 H 10.977757 12.140528 12.261850 11.232155 9.968878 44 H 6.694125 7.868455 8.214048 7.466101 6.219128 45 H 5.285855 6.338280 6.570773 5.815857 4.650930 46 H 6.373846 7.347607 7.216187 6.057989 4.837732 47 H 6.757792 7.899577 8.039798 7.069628 5.768705 48 H 7.786300 8.873259 8.855647 7.735892 6.465812 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174322 5.768821 6.330414 6.324692 33 H 3.350751 4.241777 4.665113 4.385988 3.517371 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262395 9.532875 9.935543 9.105919 37 H 8.310907 9.147156 10.505849 11.120000 10.450215 38 H 10.030570 10.650320 12.032886 12.827329 12.325720 39 H 8.136510 8.216122 9.515019 10.625664 10.571219 40 H 5.880866 6.139369 7.486956 8.480745 8.301544 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359573 3.615951 4.721689 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335168 5.210200 0.000000 35 H 2.797451 7.017052 4.408718 3.506187 0.000000 36 H 7.756709 9.312470 8.044092 5.277439 5.197339 37 H 9.075149 9.309767 9.028959 5.700648 6.818895 38 H 10.973158 10.250778 10.820456 7.063405 8.932382 39 H 9.408853 8.362985 9.784417 4.992158 8.045143 40 H 7.096876 7.194350 7.758612 2.737990 5.590533 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020069 5.159068 6.903257 5.942121 43 H 2.128750 7.008731 3.760243 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380894 3.252350 46 H 4.351819 7.433072 6.367172 2.574652 3.053682 47 H 4.501208 8.585472 6.689742 3.864959 2.512794 48 H 3.200030 7.614892 5.754171 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843676 10.146947 7.394901 5.468653 42 H 10.990614 12.198383 13.898502 11.608722 9.502237 43 H 9.597977 11.071208 13.048294 11.517976 9.210526 44 H 5.527589 6.687970 8.667977 8.014726 5.811948 45 H 4.821157 5.458644 7.180075 6.351142 4.310386 46 H 5.805922 6.817173 8.371366 6.278908 3.955881 47 H 5.431204 6.953959 8.829564 7.477541 5.104152 48 H 6.719110 8.079163 9.864363 7.988262 5.618638 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380068 6.439971 6.187654 4.649091 4.322116 47 H 4.729278 6.819614 6.074926 4.773343 4.901183 48 H 3.322472 5.107264 4.707026 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676240210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277953951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3131 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 851. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 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 -0.000000334 0.000001403 -0.000000077 2 9 0.000001308 0.000001704 0.000000634 3 9 0.000000379 0.000000328 0.000000168 4 8 -0.000000099 -0.000000212 -0.000000050 5 7 0.000001542 -0.000000357 0.000000799 6 7 0.000001220 -0.000000972 0.000000482 7 7 0.000002603 -0.000000585 0.000001125 8 7 -0.000000719 0.000000226 -0.000000369 9 7 -0.000002407 -0.000003333 -0.000001127 10 6 0.000001889 -0.000001296 0.000000968 11 6 0.000002022 -0.000000212 0.000001007 12 6 0.000000975 0.000000243 0.000000464 13 6 0.000000291 0.000000473 0.000000138 14 6 -0.000000140 0.000001073 -0.000000101 15 6 -0.000000719 0.000001365 -0.000000341 16 6 -0.000000060 0.000000740 -0.000000013 17 6 -0.000000722 0.000000669 -0.000000255 18 6 -0.000000742 0.000000140 -0.000000594 19 6 -0.000002365 -0.000002630 -0.000001227 20 6 -0.000001120 -0.000000714 -0.000000485 21 6 -0.000001170 -0.000000923 -0.000000445 22 6 -0.000001309 -0.000001705 -0.000000788 23 6 -0.000001714 -0.000002112 -0.000000741 24 6 -0.000001725 -0.000001877 -0.000000532 25 6 -0.000001372 -0.000001176 -0.000000713 26 6 0.000000612 0.000000703 0.000000337 27 6 0.000000390 0.000000385 0.000000130 28 6 0.000000575 0.000000678 0.000000334 29 6 0.000001099 0.000001279 0.000000489 30 6 0.000001335 0.000001649 0.000000568 31 6 0.000001053 0.000001385 0.000000522 32 1 0.000001973 -0.000001839 0.000000927 33 1 0.000002181 0.000000572 0.000001025 34 1 -0.000000341 -0.000000341 -0.000000155 35 1 0.000000213 0.000001635 0.000000093 36 1 -0.000000717 0.000000750 -0.000000321 37 1 -0.000000986 -0.000000537 -0.000000465 38 1 -0.000001571 -0.000001734 -0.000000784 39 1 -0.000001999 -0.000002190 -0.000000929 40 1 -0.000001387 -0.000000974 -0.000000650 41 1 -0.000000017 -0.000000086 -0.000000018 42 1 0.000001251 0.000001490 0.000000595 43 1 0.000001694 0.000002119 0.000000796 44 1 0.000001196 0.000000741 0.000000576 45 1 0.000000737 -0.000000116 0.000000322 46 1 -0.000001107 0.000000829 -0.000000518 47 1 -0.000001085 0.000001771 -0.000000505 48 1 -0.000000612 0.000001571 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000075 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= 1.73D-11 DEPred=-8.25D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00128 0.00182 0.00292 0.00365 0.00688 Eigenvalues --- 0.00863 0.01128 0.01333 0.01691 0.01748 Eigenvalues --- 0.01830 0.01866 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02190 0.02218 0.02226 0.02231 Eigenvalues --- 0.02245 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02332 0.02413 Eigenvalues --- 0.02516 0.02616 0.02893 0.03753 0.04569 Eigenvalues --- 0.04963 0.05040 0.05374 0.05472 0.05604 Eigenvalues --- 0.05701 0.05980 0.06477 0.06745 0.07300 Eigenvalues --- 0.07614 0.08189 0.08335 0.09540 0.12788 Eigenvalues --- 0.15157 0.15638 0.15756 0.15920 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16052 0.16278 0.16693 0.17137 Eigenvalues --- 0.19101 0.19563 0.20834 0.22041 0.22221 Eigenvalues --- 0.22730 0.22918 0.23003 0.23732 0.24170 Eigenvalues --- 0.24338 0.24598 0.24858 0.24996 0.25000 Eigenvalues --- 0.25395 0.25666 0.25933 0.26079 0.27394 Eigenvalues --- 0.29568 0.29761 0.30442 0.31000 0.32255 Eigenvalues --- 0.33555 0.34611 0.34658 0.34995 0.35037 Eigenvalues --- 0.35108 0.35216 0.35410 0.35844 0.35951 Eigenvalues --- 0.35992 0.36005 0.36018 0.36042 0.36188 Eigenvalues --- 0.36445 0.36459 0.36564 0.37160 0.38445 Eigenvalues --- 0.39087 0.40840 0.41458 0.42386 0.42907 Eigenvalues --- 0.43427 0.44185 0.46117 0.46367 0.47094 Eigenvalues --- 0.47265 0.47599 0.47966 0.48243 0.48337 Eigenvalues --- 0.48829 0.50281 0.51318 0.52734 0.52814 Eigenvalues --- 0.53150 0.53918 0.54728 0.56078 0.60974 Eigenvalues --- 0.64214 0.69132 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.36368287D-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: 0.21683 0.78317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 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0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 -0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 -0.00000 0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 -0.00000 -0.00000 -3.13590 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=-4.196427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092289 6.695092 2 9 0 -1.721944 11.017709 3.033573 3 9 0 2.311679 9.208279 -0.085587 4 8 0 1.182235 8.320713 4.471589 5 7 0 1.081379 11.279531 4.988728 6 7 0 2.355798 11.068389 5.374953 7 7 0 2.181684 13.006234 4.224084 8 7 0 -0.474762 7.323553 6.509809 9 7 0 3.565059 4.010545 12.040686 10 6 0 2.971518 12.130624 4.894054 11 6 0 0.999566 12.431912 4.301578 12 6 0 0.044969 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247080 7.079949 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169442 7.369965 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814063 4.523579 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192551 6.308618 10.084390 22 6 0 0.700497 5.696718 10.942111 23 6 0 1.887082 5.154650 10.438774 24 6 0 2.164374 5.234361 9.071831 25 6 0 1.261869 5.845934 8.221757 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217017 9.191707 1.985633 28 6 0 1.306609 9.651812 0.684946 29 6 0 0.400635 10.547858 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028141 12.282161 5.038546 33 1 0 0.071165 12.800430 3.897915 34 1 0 1.026356 7.880752 5.322889 35 1 0 -2.084114 8.960744 4.117924 36 1 0 -2.727434 7.222457 8.973521 37 1 0 -1.096395 6.741453 10.489470 38 1 0 0.491442 5.641171 12.000465 39 1 0 3.081888 4.815664 8.684648 40 1 0 1.469397 5.902965 7.163665 41 1 0 1.944189 8.496024 2.372372 42 1 0 0.507746 10.883006 -0.871663 43 1 0 -1.364382 11.708315 0.598532 44 1 0 -0.909878 10.827893 5.198374 45 1 0 0.190829 9.913831 6.237838 46 1 0 -0.389457 6.452571 3.715212 47 1 0 -2.156668 6.498619 3.621127 48 1 0 -1.184050 7.378480 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832632 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378416 3.427799 5.617152 3.005363 0.000000 6 N 6.183121 4.702404 5.768835 3.121384 1.348293 7 N 7.488901 4.539809 5.745836 4.797318 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514979 9 N 9.329650 12.576996 13.252694 9.030318 10.427701 10 C 7.350860 5.169967 5.811396 4.230299 2.075077 11 C 6.306625 3.318798 5.600060 4.118765 1.344191 12 C 3.965638 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753789 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942901 18 C 2.538949 6.268497 8.773737 4.115048 5.456184 19 C 8.173507 11.465307 12.342623 8.000895 9.421260 20 C 3.976222 7.543758 9.507662 4.791884 6.230384 21 C 4.690739 8.615602 10.867734 6.118995 7.231781 22 C 6.061743 9.834944 11.684909 6.998934 8.170413 23 C 6.750406 10.111258 11.286026 6.791765 8.238103 24 C 6.282665 9.220149 9.983588 5.626047 7.374869 25 C 4.970313 7.909971 9.023272 4.493844 6.325269 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634353 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776970 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264888 6.219505 6.217052 4.910570 3.113062 33 H 6.230805 2.672157 5.813066 4.650960 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347200 4.019380 36 H 2.444969 7.120248 10.554790 6.062926 6.844376 37 H 4.413351 8.617892 11.381214 6.625791 7.456207 38 H 6.757349 10.686973 12.732250 8.021292 9.016851 39 H 7.105370 9.668341 9.838969 5.800339 7.709957 40 H 4.910262 7.307730 8.011629 3.629772 5.812777 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252864 2.556210 4.497958 5.741225 5.043751 44 H 3.699618 2.319880 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706826 2.576926 2.053897 46 H 4.227864 4.804231 5.416285 2.555832 5.204301 47 H 3.541563 4.577814 6.406880 3.897638 5.934004 48 H 4.647244 3.726994 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676385 0.000000 9 N 9.783019 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833389 0.000000 11 C 2.202429 1.316532 5.757192 11.721560 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210064 4.413990 2.959539 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288306 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433840 8.090429 2.300817 7.744263 7.690928 18 C 5.710567 7.604184 1.376174 6.844784 7.016963 19 C 8.855300 11.078855 6.466605 1.158954 9.960683 20 C 6.186066 8.270713 2.455428 5.378699 7.481504 21 C 7.164377 9.210767 3.726575 4.819529 8.417046 22 C 7.911265 10.037670 4.865503 3.500823 9.117657 23 C 7.799634 10.017811 5.071412 2.586639 8.976867 24 C 6.909373 9.159856 4.230097 3.503390 8.103317 25 C 6.047727 8.252111 2.851317 4.822609 7.313948 26 C 3.657749 4.167875 4.416633 11.330326 4.285458 27 C 4.038100 4.526794 5.178831 11.552568 4.491595 28 C 5.010355 4.954130 6.520974 12.879337 5.160719 29 C 5.603934 5.081532 7.184860 13.934201 5.624057 30 C 5.332535 4.753864 6.661157 13.758778 5.454144 31 C 4.410860 4.285668 5.338139 12.518360 4.806619 32 H 2.093596 2.144069 6.857736 10.847305 1.077169 33 H 3.225082 2.145468 6.092307 12.480949 3.138945 34 H 3.454151 5.367748 1.993140 8.157960 4.693503 35 H 5.072978 5.879991 3.315346 10.917316 6.017469 36 H 7.319845 8.950345 3.339854 7.701905 8.556296 37 H 7.536464 9.447134 4.069762 5.620790 8.769251 38 H 8.765154 10.843116 5.823338 3.479609 9.938051 39 H 7.111811 9.369761 4.865100 3.484919 8.239504 40 H 5.537761 7.720422 2.495066 5.635459 6.796414 41 H 3.975170 4.881315 4.934005 10.780679 4.541432 42 H 6.516892 5.768605 8.253555 14.943448 6.392982 43 H 6.087975 5.234865 7.413552 14.645065 6.117997 44 H 3.279277 3.905402 3.766908 10.645118 4.105479 45 H 2.600897 4.193050 2.688219 8.939086 3.801599 46 H 5.621116 7.058344 2.928423 9.534947 6.702694 47 H 6.657406 7.844355 3.442936 10.479392 7.722572 48 H 5.897775 6.796856 4.135519 11.231571 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059164 4.642823 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243119 3.657464 4.328556 19 C 10.729664 8.843144 8.893759 8.885360 9.193360 20 C 7.539971 5.241857 5.256239 4.914149 5.440379 21 C 8.506279 6.291220 6.504419 6.129368 6.731577 22 C 9.463031 7.367343 7.566667 7.320517 7.834364 23 C 9.560932 7.552862 7.595342 7.511086 7.870381 24 C 8.713027 6.706150 6.560953 6.562506 6.804677 25 C 7.668879 5.507039 5.307298 5.204429 5.504009 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682256 4.707018 5.885205 34 H 4.664424 2.621647 1.920090 2.500077 3.033647 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928178 5.584992 5.825539 4.937371 5.690478 37 H 8.663970 6.453012 6.799787 6.301029 7.018438 38 H 10.278386 8.231768 8.528934 8.252393 8.813451 39 H 9.030759 7.162999 6.898058 7.032284 7.137702 40 H 7.144189 5.016980 4.583677 4.572018 4.725240 41 H 4.483901 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471123 7.884685 11.904874 8.754093 29 C 6.521385 8.909124 8.511750 12.921321 9.526841 30 C 5.825331 8.127929 7.909870 12.698404 9.050877 31 C 4.495996 6.775068 6.558803 11.439566 7.717104 32 H 7.044165 8.467654 7.696366 10.057636 7.993661 33 H 5.482363 7.202615 7.028130 11.452175 8.019004 34 H 2.496700 4.242057 3.231403 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158580 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025699 2.674450 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830539 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468630 8.673094 8.597228 13.567629 9.808978 44 H 3.048892 4.665109 4.601950 9.545443 5.747021 45 H 2.623882 3.921974 3.447469 7.860576 4.309534 46 H 2.745581 4.788898 4.146487 8.476582 5.019928 47 H 2.700005 4.528842 4.396400 9.376467 5.559555 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012775 9.055341 9.014340 7.910062 6.698292 27 C 8.711426 9.628096 9.391614 8.171430 7.077107 28 C 10.088309 11.009976 10.756328 9.517850 8.443354 29 C 10.818261 11.836995 11.712192 10.533790 9.381846 30 C 10.271389 11.383828 11.419649 10.339543 9.106176 31 C 8.914024 10.045516 10.136032 9.105271 7.844616 32 H 8.885831 9.449516 9.194999 8.331416 7.694810 33 H 8.971379 10.023945 10.224399 9.401932 8.275167 34 H 5.160352 6.037536 5.860441 4.727900 3.549562 35 H 6.797831 8.060859 8.379135 7.515103 6.143215 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296121 9.100731 8.731259 7.454507 6.457851 42 H 11.893298 12.903488 12.753142 11.555288 10.422624 43 H 10.977769 12.140537 12.261848 11.232141 9.968864 44 H 6.694144 7.868468 8.214042 7.466077 6.219104 45 H 5.285878 6.338295 6.570765 5.815827 4.650897 46 H 6.373847 7.347611 7.216199 6.058008 4.837751 47 H 6.757783 7.899572 8.039806 7.069649 5.768725 48 H 7.786300 8.873263 8.855656 7.735906 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330415 6.324693 33 H 3.350752 4.241778 4.665114 4.385990 3.517373 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262398 9.532877 9.935546 9.105924 37 H 8.310930 9.147177 10.505870 11.120022 10.450238 38 H 10.030585 10.650334 12.032901 12.827345 12.325736 39 H 8.136486 8.216100 9.514997 10.625641 10.571196 40 H 5.880838 6.139343 7.486932 8.480721 8.301519 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335163 5.210198 0.000000 35 H 2.797453 7.017052 4.408720 3.506187 0.000000 36 H 7.756714 9.312488 8.044110 5.277443 5.197338 37 H 9.075173 9.309827 9.029008 5.700669 6.818902 38 H 10.973174 10.250820 10.820487 7.063419 8.932385 39 H 9.408830 8.362896 9.784362 4.992134 8.045138 40 H 7.096850 7.194265 7.758556 2.737952 5.590527 41 H 3.357738 5.078009 4.935931 3.150639 4.414765 42 H 3.376615 7.020071 5.159069 6.903257 5.942122 43 H 2.128750 7.008733 3.760245 6.533407 4.522530 44 H 2.962871 5.150192 2.558229 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252349 46 H 4.351815 7.433069 6.367171 2.574656 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754171 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757103 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843695 10.146962 7.394879 5.468626 42 H 10.990617 12.198404 13.898518 11.608701 9.502214 43 H 9.597982 11.071232 13.048310 11.517952 9.210502 44 H 5.527605 6.688010 8.668001 8.014687 5.811905 45 H 4.821173 5.458690 7.180102 6.351095 4.310329 46 H 5.805918 6.817168 8.371367 6.278933 3.955911 47 H 5.431192 6.953940 8.829554 7.477571 5.104187 48 H 6.719103 8.079160 9.864363 7.988280 5.618657 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675848984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277562744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2368 2171. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000146 0.000001386 -0.000000114 2 9 0.000001343 0.000001682 0.000000608 3 9 0.000000389 0.000000331 0.000000161 4 8 -0.000000091 -0.000000201 -0.000000064 5 7 0.000001349 -0.000000206 0.000000645 6 7 0.000001439 -0.000001097 0.000000679 7 7 0.000002299 -0.000000724 0.000001147 8 7 -0.000000572 0.000000149 -0.000000353 9 7 -0.000002375 -0.000003376 -0.000001097 10 6 0.000001925 -0.000001201 0.000000874 11 6 0.000002150 -0.000000023 0.000000951 12 6 0.000000920 0.000000177 0.000000440 13 6 0.000000310 0.000000454 0.000000134 14 6 -0.000000112 0.000001107 -0.000000031 15 6 -0.000000772 0.000001337 -0.000000364 16 6 -0.000000471 0.000000909 -0.000000249 17 6 -0.000000626 0.000000688 -0.000000315 18 6 -0.000000849 0.000000029 -0.000000208 19 6 -0.000002185 -0.000002737 -0.000001046 20 6 -0.000001127 -0.000000668 -0.000000556 21 6 -0.000001190 -0.000000858 -0.000000568 22 6 -0.000001493 -0.000001561 -0.000000699 23 6 -0.000001752 -0.000002093 -0.000000817 24 6 -0.000001752 -0.000001883 -0.000000810 25 6 -0.000001426 -0.000001190 -0.000000648 26 6 0.000000579 0.000000770 0.000000256 27 6 0.000000342 0.000000402 0.000000193 28 6 0.000000604 0.000000676 0.000000286 29 6 0.000001067 0.000001302 0.000000502 30 6 0.000001306 0.000001629 0.000000654 31 6 0.000001085 0.000001352 0.000000505 32 1 0.000001983 -0.000001860 0.000000949 33 1 0.000002296 0.000000510 0.000001084 34 1 -0.000000337 -0.000000339 -0.000000146 35 1 0.000000249 0.000001605 0.000000113 36 1 -0.000000684 0.000000748 -0.000000338 37 1 -0.000000945 -0.000000487 -0.000000444 38 1 -0.000001537 -0.000001703 -0.000000715 39 1 -0.000001978 -0.000002270 -0.000000927 40 1 -0.000001392 -0.000001035 -0.000000673 41 1 -0.000000002 -0.000000085 -0.000000003 42 1 0.000001263 0.000001490 0.000000584 43 1 0.000001699 0.000002110 0.000000791 44 1 0.000001233 0.000000724 0.000000574 45 1 0.000000741 -0.000000123 0.000000369 46 1 -0.000001090 0.000000814 -0.000000518 47 1 -0.000001064 0.000001782 -0.000000510 48 1 -0.000000601 0.000001557 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001113 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 0.000000023 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= -4.09D-12 DEPred=-4.20D-11 R= 9.75D-02 Trust test= 9.75D-02 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00209 0.00279 0.00347 0.00684 Eigenvalues --- 0.00858 0.01129 0.01337 0.01689 0.01731 Eigenvalues --- 0.01826 0.01865 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02231 Eigenvalues --- 0.02244 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02413 Eigenvalues --- 0.02516 0.02615 0.02892 0.03747 0.04571 Eigenvalues --- 0.04880 0.05012 0.05373 0.05441 0.05604 Eigenvalues --- 0.05701 0.05989 0.06468 0.06731 0.07174 Eigenvalues --- 0.07519 0.08183 0.08258 0.09535 0.12784 Eigenvalues --- 0.15036 0.15602 0.15753 0.15919 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16053 0.16255 0.16675 0.17137 Eigenvalues --- 0.19088 0.19576 0.20833 0.22040 0.22121 Eigenvalues --- 0.22753 0.22846 0.23012 0.23734 0.24148 Eigenvalues --- 0.24345 0.24599 0.24840 0.24992 0.25000 Eigenvalues --- 0.25356 0.25586 0.25926 0.26065 0.27395 Eigenvalues --- 0.29493 0.29748 0.30439 0.30983 0.32253 Eigenvalues --- 0.33563 0.34585 0.34658 0.34998 0.35037 Eigenvalues --- 0.35108 0.35215 0.35405 0.35844 0.35951 Eigenvalues --- 0.35991 0.36007 0.36018 0.36038 0.36186 Eigenvalues --- 0.36450 0.36454 0.36564 0.37160 0.38445 Eigenvalues --- 0.39081 0.40838 0.41477 0.42399 0.42898 Eigenvalues --- 0.43358 0.44132 0.46116 0.46315 0.47082 Eigenvalues --- 0.47262 0.47600 0.47967 0.48230 0.48336 Eigenvalues --- 0.48827 0.50175 0.51202 0.52675 0.52823 Eigenvalues --- 0.53117 0.53875 0.54712 0.56051 0.60943 Eigenvalues --- 0.64100 0.69046 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.75901809D-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: 0.79790 0.20210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 -0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89588 A20 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 -0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 -0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92794 A36 1.89959 -0.00000 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0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 -0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.269024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092292 6.695093 2 9 0 -1.721945 11.017707 3.033572 3 9 0 2.311682 9.208281 -0.085586 4 8 0 1.182236 8.320715 4.471589 5 7 0 1.081377 11.279533 4.988728 6 7 0 2.355795 11.068392 5.374954 7 7 0 2.181680 13.006236 4.224085 8 7 0 -0.474762 7.323551 6.509809 9 7 0 3.565057 4.010540 12.040685 10 6 0 2.971514 12.130628 4.894056 11 6 0 0.999562 12.431913 4.301578 12 6 0 0.044968 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252579 8.310137 4.388830 15 6 0 -1.247077 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169440 7.369968 8.065337 18 6 0 -0.874235 7.027267 7.792965 19 6 0 2.814061 4.523575 11.322371 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192546 6.308625 10.084391 22 6 0 0.700500 5.696724 10.942112 23 6 0 1.887081 5.154647 10.438774 24 6 0 2.164369 5.234350 9.071829 25 6 0 1.261865 5.845925 8.221755 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217018 9.191708 1.985634 28 6 0 1.306611 9.651813 0.684947 29 6 0 0.400636 10.547858 0.149012 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539230 2.255861 32 1 0 4.028137 12.282166 5.038549 33 1 0 0.071161 12.800429 3.897914 34 1 0 1.026357 7.880752 5.322889 35 1 0 -2.084113 8.960742 4.117923 36 1 0 -2.727432 7.222462 8.973523 37 1 0 -1.096387 6.741467 10.489472 38 1 0 0.491449 5.641183 12.000467 39 1 0 3.081880 4.815647 8.684645 40 1 0 1.469389 5.902950 7.163662 41 1 0 1.944192 8.496026 2.372373 42 1 0 0.507748 10.883006 -0.871663 43 1 0 -1.364383 11.708313 0.598531 44 1 0 -0.909881 10.827892 5.198373 45 1 0 0.190827 9.913831 6.237838 46 1 0 -0.389454 6.452570 3.715213 47 1 0 -2.156665 6.498616 3.621126 48 1 0 -1.184046 7.378477 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378411 3.427798 5.617152 3.005363 0.000000 6 N 6.183117 4.702404 5.768835 3.121385 1.348293 7 N 7.488896 4.539808 5.745835 4.797318 2.185601 8 N 2.551584 5.223645 7.403763 2.809682 4.514980 9 N 9.329650 12.576997 13.252694 9.030318 10.427704 10 C 7.350855 5.169967 5.811396 4.230300 2.075077 11 C 6.306620 3.318798 5.600059 4.118765 1.344191 12 C 3.965634 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991426 5.469352 2.902187 5.033091 16 C 1.732902 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230963 9.481424 5.005265 5.942897 18 C 2.538949 6.268496 8.773737 4.115048 5.456183 19 C 8.173507 11.465308 12.342623 8.000896 9.421263 20 C 3.976222 7.543758 9.507661 4.791884 6.230384 21 C 4.690739 8.615600 10.867732 6.118993 7.231776 22 C 6.061743 9.834942 11.684907 6.998932 8.170410 23 C 6.750406 10.111258 11.286026 6.791766 8.238105 24 C 6.282665 9.220151 9.983590 5.626049 7.374877 25 C 4.970312 7.909974 9.023274 4.493848 6.325277 26 C 5.199209 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776970 4.388188 31 C 5.519012 1.357241 4.053578 3.666246 3.354640 32 H 8.264884 6.219504 6.217052 4.910570 3.113062 33 H 6.230800 2.672156 5.813066 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087181 3.347200 4.019380 36 H 2.444970 7.120245 10.554790 6.062925 6.844372 37 H 4.413351 8.617887 11.381210 6.625787 7.456197 38 H 6.757349 10.686970 12.732247 8.021289 9.016844 39 H 7.105369 9.668345 9.838973 5.800344 7.709970 40 H 4.910261 7.307735 8.011633 3.629779 5.812790 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901734 43 H 7.252862 2.556210 4.497958 5.741225 5.043750 44 H 3.699613 2.319880 6.397017 3.345311 2.052568 45 H 3.617289 3.891601 6.706826 2.576925 2.053897 46 H 4.227866 4.804232 5.416286 2.555832 5.204301 47 H 3.541567 4.577814 6.406881 3.897638 5.934004 48 H 4.647247 3.726995 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783024 11.997313 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833394 0.000000 11 C 2.202429 1.316531 5.757193 11.721564 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210064 4.413990 2.959540 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698783 6.886924 3.135377 10.288303 6.730760 16 C 4.958175 6.459732 1.300751 8.866554 6.177226 17 C 6.433837 8.090425 2.300817 7.744263 7.690925 18 C 5.710566 7.604183 1.376174 6.844784 7.016962 19 C 8.855304 11.078859 6.466605 1.158954 9.960687 20 C 6.186067 8.270714 2.455428 5.378699 7.481505 21 C 7.164372 9.210762 3.726575 4.819529 8.417041 22 C 7.911262 10.037666 4.865503 3.500823 9.117653 23 C 7.799637 10.017814 5.071412 2.586639 8.976871 24 C 6.909383 9.159865 4.230097 3.503390 8.103327 25 C 6.047737 8.252120 2.851318 4.822609 7.313958 26 C 3.657749 4.167874 4.416633 11.330327 4.285458 27 C 4.038100 4.526794 5.178831 11.552568 4.491595 28 C 5.010355 4.954129 6.520974 12.879337 5.160719 29 C 5.603934 5.081531 7.184860 13.934201 5.624057 30 C 5.332535 4.753863 6.661157 13.758779 5.454144 31 C 4.410860 4.285668 5.338139 12.518360 4.806619 32 H 2.093596 2.144069 6.857738 10.847311 1.077169 33 H 3.225081 2.145468 6.092308 12.480952 3.138945 34 H 3.454152 5.367749 1.993140 8.157961 4.693504 35 H 5.072978 5.879990 3.315347 10.917316 6.017469 36 H 7.319841 8.950340 3.339854 7.701905 8.556292 37 H 7.536453 9.447123 4.069761 5.620790 8.769239 38 H 8.765147 10.843109 5.823337 3.479608 9.938043 39 H 7.111826 9.369777 4.865100 3.484919 8.239520 40 H 5.537777 7.720437 2.495066 5.635458 6.796430 41 H 3.975170 4.881315 4.934005 10.780679 4.541432 42 H 6.516892 5.768605 8.253555 14.943449 6.392982 43 H 6.087975 5.234864 7.413552 14.645066 6.117996 44 H 3.279277 3.905402 3.766908 10.645120 4.105479 45 H 2.600897 4.193050 2.688220 8.939088 3.801599 46 H 5.621116 7.058344 2.928421 9.534943 6.702695 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897775 6.796856 4.135518 11.231567 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059160 4.642820 4.775071 3.904006 4.685368 18 C 6.701575 4.261753 4.243119 3.657464 4.328555 19 C 10.729667 8.843146 8.893760 8.885359 9.193357 20 C 7.539972 5.241857 5.256239 4.914149 5.440378 21 C 8.506275 6.291216 6.504417 6.129367 6.731578 22 C 9.463028 7.367340 7.566665 7.320516 7.834363 23 C 9.560934 7.552863 7.595342 7.511086 7.870378 24 C 8.713035 6.706156 6.560956 6.562506 6.804673 25 C 7.668887 5.507045 5.307301 5.204430 5.504005 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573077 28 C 4.572008 4.768037 3.792937 4.697690 4.577414 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664425 2.621647 1.920090 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928173 5.584988 5.825537 4.937371 5.690479 37 H 8.663960 6.453004 6.799782 6.301028 7.018439 38 H 10.278380 8.231763 8.528930 8.252392 8.813451 39 H 9.030772 7.163008 6.898063 7.032285 7.137697 40 H 7.144202 5.016990 4.583683 4.572019 4.725234 41 H 4.483901 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909123 8.511750 12.921322 9.526841 30 C 5.825330 8.127927 7.909870 12.698404 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044164 8.467651 7.696365 10.057641 7.993662 33 H 5.482362 7.202612 7.028129 11.452178 8.019004 34 H 2.496700 4.242056 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724497 2.720695 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830539 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468629 8.673093 8.597227 13.567630 9.808978 44 H 3.048891 4.665106 4.601949 9.545444 5.747021 45 H 2.623882 3.921971 3.447468 7.860579 4.309534 46 H 2.745581 4.788899 4.146487 8.476578 5.019926 47 H 2.700006 4.528844 4.396401 9.376464 5.559555 48 H 3.427346 5.714997 5.377458 10.154013 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012773 9.055339 9.014340 7.910064 6.698295 27 C 8.711424 9.628094 9.391614 8.171432 7.077110 28 C 10.088307 11.009974 10.756328 9.517852 8.443356 29 C 10.818259 11.836994 11.712192 10.533792 9.381848 30 C 10.271387 11.383826 11.419649 10.339546 9.106178 31 C 8.914022 10.045515 10.136032 9.105274 7.844618 32 H 8.885825 9.449512 9.195003 8.331428 7.694821 33 H 8.971374 10.023942 10.224402 9.401939 8.275174 34 H 5.160350 6.037535 5.860441 4.727903 3.549565 35 H 6.797830 8.060859 8.379135 7.515104 6.143215 36 H 2.914579 4.237209 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100729 8.731259 7.454509 6.457854 42 H 11.893296 12.903486 12.753142 11.555290 10.422626 43 H 10.977767 12.140535 12.261848 11.232143 9.968867 44 H 6.694140 7.868465 8.214043 7.466082 6.219109 45 H 5.285873 6.338292 6.570766 5.815833 4.650904 46 H 6.373847 7.347609 7.216196 6.058003 4.837747 47 H 6.757785 7.899573 8.039804 7.069644 5.768721 48 H 7.786300 8.873262 8.855653 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330415 6.324693 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310926 9.147173 10.505866 11.120018 10.450234 38 H 10.030582 10.650331 12.032898 12.827341 12.325732 39 H 8.136491 8.216104 9.515001 10.625645 10.571200 40 H 5.880843 6.139348 7.486936 8.480726 8.301523 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615947 4.721685 5.487569 5.324600 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335165 5.210199 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756713 9.312483 8.044106 5.277442 5.197338 37 H 9.075168 9.309815 9.028998 5.700665 6.818901 38 H 10.973171 10.250811 10.820481 7.063416 8.932385 39 H 9.408834 8.362914 9.784373 4.992139 8.045138 40 H 7.096855 7.194282 7.758567 2.737960 5.590528 41 H 3.357738 5.078010 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159069 6.903257 5.942122 43 H 2.128750 7.008732 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252349 46 H 4.351816 7.433070 6.367171 2.574655 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754171 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278105 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757102 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843692 10.146959 7.394883 5.468631 42 H 10.990616 12.198400 13.898514 11.608705 9.502218 43 H 9.597981 11.071227 13.048307 11.517957 9.210507 44 H 5.527601 6.688002 8.667996 8.014695 5.811913 45 H 4.821169 5.458681 7.180097 6.351105 4.310340 46 H 5.805919 6.817169 8.371366 6.278927 3.955904 47 H 5.431195 6.953944 8.829556 7.477564 5.104179 48 H 6.719105 8.079161 9.864363 7.988275 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439966 6.187651 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676236829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277950578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2409 1385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2751 2636. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 0.000000040 0.000001306 -0.000000137 2 9 0.000001395 0.000001672 0.000000579 3 9 0.000000419 0.000000309 0.000000127 4 8 -0.000000082 -0.000000205 -0.000000099 5 7 0.000001173 -0.000000069 0.000000510 6 7 0.000001611 -0.000001211 0.000000798 7 7 0.000002135 -0.000000879 0.000001168 8 7 -0.000000404 0.000000176 -0.000000468 9 7 -0.000002317 -0.000003398 -0.000001042 10 6 0.000001947 -0.000001077 0.000000800 11 6 0.000002251 0.000000126 0.000000952 12 6 0.000000849 0.000000103 0.000000434 13 6 0.000000296 0.000000468 0.000000099 14 6 -0.000000098 0.000001102 0.000000044 15 6 -0.000000791 0.000001347 -0.000000370 16 6 -0.000000778 0.000001065 -0.000000410 17 6 -0.000000651 0.000000713 -0.000000414 18 6 -0.000001003 -0.000000056 0.000000177 19 6 -0.000002367 -0.000002624 -0.000001218 20 6 -0.000001094 -0.000000663 -0.000000608 21 6 -0.000001197 -0.000000908 -0.000000536 22 6 -0.000001412 -0.000001640 -0.000000740 23 6 -0.000001704 -0.000002115 -0.000000797 24 6 -0.000001745 -0.000001855 -0.000000679 25 6 -0.000001359 -0.000001193 -0.000000586 26 6 0.000000544 0.000000826 0.000000209 27 6 0.000000305 0.000000406 0.000000233 28 6 0.000000593 0.000000678 0.000000306 29 6 0.000001041 0.000001325 0.000000491 30 6 0.000001294 0.000001622 0.000000721 31 6 0.000001097 0.000001329 0.000000520 32 1 0.000001984 -0.000001884 0.000000955 33 1 0.000002362 0.000000465 0.000001130 34 1 -0.000000330 -0.000000349 -0.000000112 35 1 0.000000283 0.000001581 0.000000128 36 1 -0.000000662 0.000000738 -0.000000349 37 1 -0.000000976 -0.000000514 -0.000000450 38 1 -0.000001561 -0.000001726 -0.000000747 39 1 -0.000001987 -0.000002220 -0.000000927 40 1 -0.000001371 -0.000001002 -0.000000719 41 1 0.000000007 -0.000000097 -0.000000009 42 1 0.000001267 0.000001489 0.000000576 43 1 0.000001712 0.000002108 0.000000787 44 1 0.000001266 0.000000719 0.000000577 45 1 0.000000758 -0.000000122 0.000000402 46 1 -0.000001080 0.000000803 -0.000000522 47 1 -0.000001056 0.000001781 -0.000000512 48 1 -0.000000602 0.000001553 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000068 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= 3.64D-12 DEPred=-2.27D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00137 0.00180 0.00285 0.00361 0.00691 Eigenvalues --- 0.00861 0.01128 0.01330 0.01691 0.01747 Eigenvalues --- 0.01830 0.01867 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02231 Eigenvalues --- 0.02245 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02332 0.02413 Eigenvalues --- 0.02517 0.02618 0.02895 0.03753 0.04573 Eigenvalues --- 0.04963 0.05027 0.05375 0.05461 0.05603 Eigenvalues --- 0.05701 0.05981 0.06475 0.06742 0.07332 Eigenvalues --- 0.07607 0.08185 0.08319 0.09542 0.12789 Eigenvalues --- 0.15097 0.15634 0.15764 0.15919 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16056 0.16263 0.16700 0.17152 Eigenvalues --- 0.19099 0.19559 0.20834 0.22040 0.22211 Eigenvalues --- 0.22741 0.22905 0.23011 0.23735 0.24160 Eigenvalues --- 0.24367 0.24598 0.24876 0.24999 0.25001 Eigenvalues --- 0.25414 0.25647 0.25934 0.26076 0.27422 Eigenvalues --- 0.29556 0.29738 0.30440 0.30998 0.32255 Eigenvalues --- 0.33551 0.34609 0.34659 0.34993 0.35037 Eigenvalues --- 0.35109 0.35205 0.35408 0.35844 0.35951 Eigenvalues --- 0.35990 0.36006 0.36017 0.36042 0.36188 Eigenvalues --- 0.36452 0.36454 0.36574 0.37166 0.38355 Eigenvalues --- 0.39093 0.40902 0.41428 0.42379 0.42906 Eigenvalues --- 0.43416 0.44163 0.46121 0.46427 0.47092 Eigenvalues --- 0.47267 0.47602 0.47961 0.48214 0.48344 Eigenvalues --- 0.48837 0.50186 0.51333 0.52709 0.52849 Eigenvalues --- 0.53176 0.53848 0.54715 0.56108 0.60963 Eigenvalues --- 0.64040 0.69067 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.00549065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27883 0.72117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 -0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 -0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 -0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 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 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.804579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092290 6.695092 2 9 0 -1.721943 11.017708 3.033575 3 9 0 2.311680 9.208280 -0.085588 4 8 0 1.182236 8.320712 4.471588 5 7 0 1.081379 11.279531 4.988727 6 7 0 2.355798 11.068390 5.374950 7 7 0 2.181680 13.006236 4.224084 8 7 0 -0.474762 7.323552 6.509809 9 7 0 3.565057 4.010544 12.040687 10 6 0 2.971516 12.130626 4.894051 11 6 0 0.999563 12.431913 4.301579 12 6 0 0.044970 10.310216 5.235655 13 6 0 0.064277 9.133270 4.230943 14 6 0 -1.252579 8.310137 4.388830 15 6 0 -1.247078 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817135 17 6 0 -2.169442 7.369966 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814061 4.523578 11.322372 20 6 0 0.071304 6.388394 8.713538 21 6 0 -0.192550 6.308620 10.084391 22 6 0 0.700497 5.696720 10.942111 23 6 0 1.887081 5.154649 10.438775 24 6 0 2.164372 5.234357 9.071831 25 6 0 1.261867 5.845931 8.221757 26 6 0 0.183831 9.635115 2.804465 27 6 0 1.217018 9.191707 1.985633 28 6 0 1.306610 9.651813 0.684946 29 6 0 0.400635 10.547859 0.149012 30 6 0 -0.631535 11.001408 0.958250 31 6 0 -0.717789 10.539231 2.255862 32 1 0 4.028140 12.282164 5.038541 33 1 0 0.071161 12.800430 3.897919 34 1 0 1.026357 7.880751 5.322888 35 1 0 -2.084113 8.960743 4.117923 36 1 0 -2.727434 7.222460 8.973521 37 1 0 -1.096393 6.741458 10.489470 38 1 0 0.491444 5.641175 12.000466 39 1 0 3.081885 4.815658 8.684648 40 1 0 1.469394 5.902959 7.163664 41 1 0 1.944190 8.496024 2.372371 42 1 0 0.507747 10.883008 -0.871662 43 1 0 -1.364382 11.708316 0.598534 44 1 0 -0.909878 10.827891 5.198376 45 1 0 0.190831 9.913829 6.237838 46 1 0 -0.389456 6.452570 3.715212 47 1 0 -2.156667 6.498618 3.621126 48 1 0 -1.184048 7.378478 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832630 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216150 4.778208 0.000000 5 N 5.378414 3.427796 5.617152 3.005364 0.000000 6 N 6.183121 4.702402 5.768832 3.121385 1.348293 7 N 7.488898 4.539805 5.745836 4.797320 2.185601 8 N 2.551584 5.223644 7.403764 2.809683 4.514979 9 N 9.329650 12.576995 13.252696 9.030318 10.427702 10 C 7.350859 5.169963 5.811393 4.230301 2.075077 11 C 6.306622 3.318796 5.600062 4.118767 1.344191 12 C 3.965636 2.910616 5.887941 2.415635 1.440378 13 C 3.993358 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753790 3.991426 5.469352 2.902187 5.033091 16 C 1.732902 4.200380 7.107852 2.962345 4.296552 17 C 1.712920 6.230963 9.481424 5.005266 5.942900 18 C 2.538949 6.268496 8.773738 4.115049 5.456184 19 C 8.173507 11.465306 12.342625 8.000896 9.421261 20 C 3.976222 7.543757 9.507663 4.791885 6.230384 21 C 4.690739 8.615600 10.867735 6.118995 7.231779 22 C 6.061743 9.834942 11.684910 6.998934 8.170412 23 C 6.750406 10.111257 11.286028 6.791766 8.238104 24 C 6.282665 9.220148 9.983590 5.626048 7.374872 25 C 4.970313 7.909971 9.023274 4.493846 6.325272 26 C 5.199209 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606813 29 C 7.731750 3.612035 2.345549 4.925012 4.941821 30 C 6.820817 2.344404 3.601030 4.776970 4.388186 31 C 5.519012 1.357241 4.053578 3.666246 3.354639 32 H 8.264888 6.219501 6.217049 4.910571 3.113062 33 H 6.230800 2.672155 5.813071 4.650963 2.126860 34 H 4.165293 4.757585 5.715418 0.970864 3.415611 35 H 2.839518 2.353314 6.087181 3.347200 4.019380 36 H 2.444969 7.120245 10.554791 6.062926 6.844375 37 H 4.413351 8.617889 11.381214 6.625791 7.456204 38 H 6.757349 10.686970 12.732250 8.021292 9.016849 39 H 7.105369 9.668341 9.838973 5.800340 7.709962 40 H 4.910262 7.307731 8.011632 3.629774 5.812782 41 H 6.505545 4.498513 2.585328 2.240094 3.916335 42 H 8.755658 4.498949 2.583950 5.964111 5.901733 43 H 7.252862 2.556210 4.497958 5.741225 5.043748 44 H 3.699614 2.319880 6.397018 3.345311 2.052568 45 H 3.617293 3.891601 6.706826 2.576925 2.053897 46 H 4.227864 4.804232 5.416286 2.555832 5.204302 47 H 3.541565 4.577814 6.406880 3.897638 5.934004 48 H 4.647245 3.726996 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676386 0.000000 9 N 9.783023 11.997312 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833394 0.000000 11 C 2.202429 1.316531 5.757193 11.721562 2.080961 12 C 2.436013 3.585712 3.288427 9.918939 3.463417 13 C 3.210064 4.413990 2.959540 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135378 10.288305 6.730759 16 C 4.958177 6.459732 1.300751 8.866555 6.177227 17 C 6.433841 8.090428 2.300817 7.744263 7.690929 18 C 5.710569 7.604184 1.376174 6.844784 7.016965 19 C 8.855304 11.078858 6.466605 1.158954 9.960687 20 C 6.186069 8.270715 2.455428 5.378699 7.481507 21 C 7.164378 9.210766 3.726575 4.819529 8.417048 22 C 7.911267 10.037670 4.865503 3.500823 9.117659 23 C 7.799638 10.017814 5.071412 2.586639 8.976872 24 C 6.909378 9.159861 4.230097 3.503390 8.103324 25 C 6.047733 8.252116 2.851318 4.822609 7.313954 26 C 3.657747 4.167874 4.416633 11.330326 4.285456 27 C 4.038097 4.526795 5.178831 11.552569 4.491593 28 C 5.010351 4.954130 6.520975 12.879338 5.160717 29 C 5.603930 5.081530 7.184860 13.934202 5.624053 30 C 5.332531 4.753861 6.661157 13.758778 5.454140 31 C 4.410857 4.285666 5.338138 12.518359 4.806616 32 H 2.093596 2.144069 6.857740 10.847312 1.077169 33 H 3.225081 2.145468 6.092306 12.480948 3.138945 34 H 3.454152 5.367750 1.993141 8.157960 4.693505 35 H 5.072978 5.879989 3.315346 10.917315 6.017468 36 H 7.319846 8.950342 3.339854 7.701905 8.556296 37 H 7.536464 9.447130 4.069762 5.620790 8.769249 38 H 8.765155 10.843115 5.823338 3.479608 9.938051 39 H 7.111818 9.369769 4.865100 3.484919 8.239513 40 H 5.537769 7.720429 2.495066 5.635458 6.796422 41 H 3.975169 4.881317 4.934006 10.780680 4.541432 42 H 6.516888 5.768603 8.253555 14.943449 6.392978 43 H 6.087971 5.234861 7.413552 14.645065 6.117992 44 H 3.279278 3.905402 3.766906 10.645116 4.105479 45 H 2.600898 4.193050 2.688219 8.939084 3.801600 46 H 5.621116 7.058345 2.928423 9.534946 6.702695 47 H 6.657406 7.844355 3.442936 10.479391 7.722572 48 H 5.897774 6.796856 4.135519 11.231570 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059161 4.642821 4.775072 3.904006 4.685367 18 C 6.701575 4.261753 4.243119 3.657464 4.328556 19 C 10.729665 8.843143 8.893759 8.885360 9.193359 20 C 7.539971 5.241856 5.256239 4.914149 5.440379 21 C 8.506277 6.291218 6.504418 6.129368 6.731578 22 C 9.463030 7.367341 7.566666 7.320516 7.834364 23 C 9.560933 7.552861 7.595342 7.511086 7.870380 24 C 8.713030 6.706151 6.560954 6.562506 6.804676 25 C 7.668882 5.507040 5.307298 5.204429 5.504008 26 C 3.275492 2.526999 1.516899 2.515761 3.005634 27 C 3.988713 3.631446 2.524607 3.556885 3.573077 28 C 4.572010 4.768037 3.792937 4.697690 4.577414 29 C 4.599150 5.104596 4.333169 5.071150 5.083533 30 C 3.985559 4.385384 3.832051 4.404260 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682257 4.707017 5.885206 34 H 4.664426 2.621647 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158267 1.090012 2.154976 36 H 7.928174 5.584990 5.825538 4.937371 5.690478 37 H 8.663966 6.453009 6.799786 6.301029 7.018438 38 H 10.278383 8.231765 8.528932 8.252393 8.813451 39 H 9.030764 7.163000 6.898059 7.032284 7.137701 40 H 7.144194 5.016982 4.583679 4.572018 4.725238 41 H 4.483904 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040428 43 H 4.452457 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586122 2.530729 1.466170 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520993 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540891 10.560146 7.378071 28 C 6.074134 8.471122 7.884686 11.904875 8.754094 29 C 6.521385 8.909123 8.511750 12.921322 9.526841 30 C 5.825330 8.127927 7.909870 12.698404 9.050877 31 C 4.495995 6.775067 6.558802 11.439566 7.717104 32 H 7.044166 8.467656 7.696369 10.057643 7.993665 33 H 5.482361 7.202611 7.028128 11.452174 8.019002 34 H 2.496701 4.242057 3.231404 7.103542 3.825671 35 H 2.116861 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596153 2.931926 37 H 4.821534 2.724497 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025699 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283599 9.830540 6.939755 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468629 8.673092 8.597227 13.567629 9.808978 44 H 3.048890 4.665105 4.601947 9.545440 5.747018 45 H 2.623883 3.921974 3.447468 7.860575 4.309533 46 H 2.745581 4.788898 4.146487 8.476581 5.019928 47 H 2.700005 4.528843 4.396401 9.376466 5.559556 48 H 3.427346 5.714996 5.377459 10.154015 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012774 9.055341 9.014340 7.910063 6.698293 27 C 8.711426 9.628096 9.391615 8.171432 7.077109 28 C 10.088309 11.009976 10.756329 9.517852 8.443356 29 C 10.818260 11.836995 11.712192 10.533791 9.381847 30 C 10.271388 11.383827 11.419648 10.339544 9.106177 31 C 8.914023 10.045515 10.136032 9.105272 7.844616 32 H 8.885834 9.449519 9.195006 8.331425 7.694818 33 H 8.971375 10.023941 10.224399 9.401934 8.275168 34 H 5.160352 6.037536 5.860441 4.727901 3.549563 35 H 6.797830 8.060859 8.379135 7.515103 6.143215 36 H 2.914579 4.237209 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100732 8.731261 7.454509 6.457854 42 H 11.893298 12.903487 12.753143 11.555290 10.422625 43 H 10.977767 12.140535 12.261847 11.232141 9.968865 44 H 6.694140 7.868464 8.214039 7.466076 6.219103 45 H 5.285875 6.338293 6.570763 5.815826 4.650898 46 H 6.373847 7.347611 7.216198 6.058007 4.837750 47 H 6.757784 7.899573 8.039806 7.069647 5.768724 48 H 7.786300 8.873262 8.855655 7.735905 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174320 5.768818 6.330410 6.324688 33 H 3.350754 4.241781 4.665117 4.385993 3.517374 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936682 4.874414 4.944205 4.032100 36 H 7.235581 8.262398 9.532877 9.935545 9.105922 37 H 8.310929 9.147177 10.505869 11.120020 10.450236 38 H 10.030584 10.650334 12.032901 12.827344 12.325734 39 H 8.136488 8.216102 9.515000 10.625644 10.571198 40 H 5.880840 6.139345 7.486934 8.480724 8.301521 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359571 3.615947 4.721685 5.487570 5.324601 47 H 3.997810 4.616201 5.527936 5.915380 5.449042 48 H 2.664454 3.042316 3.799658 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903759 4.150578 0.000000 34 H 4.417716 5.335166 5.210200 0.000000 35 H 2.797452 7.017051 4.408719 3.506187 0.000000 36 H 7.756713 9.312489 8.044105 5.277444 5.197338 37 H 9.075171 9.309827 9.029002 5.700669 6.818902 38 H 10.973172 10.250822 10.820482 7.063418 8.932385 39 H 9.408831 8.362907 9.784366 4.992136 8.045138 40 H 7.096852 7.194274 7.758560 2.737955 5.590527 41 H 3.357738 5.078008 4.935935 3.150640 4.414764 42 H 3.376615 7.020065 5.159072 6.903257 5.942121 43 H 2.128750 7.008727 3.760245 6.533407 4.522529 44 H 2.962872 5.150192 2.558229 3.528476 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252350 46 H 4.351817 7.433070 6.367172 2.574655 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512794 48 H 3.200029 7.614891 5.754172 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278104 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294785 4.942074 4.287950 0.000000 40 H 4.757103 4.283378 4.941616 2.468956 0.000000 41 H 8.186649 8.843695 10.146962 7.394882 5.468629 42 H 10.990616 12.198403 13.898517 11.608703 9.502216 43 H 9.597980 11.071229 13.048308 11.517954 9.210504 44 H 5.527601 6.688005 8.667996 8.014687 5.811906 45 H 4.821172 5.458687 7.180099 6.351096 4.310331 46 H 5.805918 6.817169 8.371367 6.278931 3.955909 47 H 5.431193 6.953942 8.829555 7.477569 5.104185 48 H 6.719104 8.079161 9.864363 7.988278 5.618656 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439967 6.187651 4.649091 4.322117 47 H 4.729276 6.819613 6.074926 4.773343 4.901183 48 H 3.322472 5.107262 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676386734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278100475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000001 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 0.000001432 -0.000000111 2 9 0.000001312 0.000001693 0.000000625 3 9 0.000000369 0.000000342 0.000000179 4 8 -0.000000102 -0.000000210 -0.000000041 5 7 0.000001454 -0.000000276 0.000000691 6 7 0.000001341 -0.000001032 0.000000643 7 7 0.000002391 -0.000000632 0.000001103 8 7 -0.000000636 0.000000139 -0.000000236 9 7 -0.000002427 -0.000003339 -0.000001150 10 6 0.000001905 -0.000001296 0.000000927 11 6 0.000002074 -0.000000110 0.000000978 12 6 0.000000978 0.000000217 0.000000460 13 6 0.000000326 0.000000451 0.000000156 14 6 -0.000000101 0.000001103 -0.000000070 15 6 -0.000000761 0.000001329 -0.000000367 16 6 -0.000000298 0.000000805 -0.000000082 17 6 -0.000000557 0.000000663 -0.000000300 18 6 -0.000000747 0.000000062 -0.000000439 19 6 -0.000001910 -0.000002926 -0.000000780 20 6 -0.000001143 -0.000000665 -0.000000562 21 6 -0.000001203 -0.000000831 -0.000000656 22 6 -0.000001671 -0.000001475 -0.000000645 23 6 -0.000001831 -0.000002039 -0.000000887 24 6 -0.000001743 -0.000001852 -0.000001020 25 6 -0.000001520 -0.000001139 -0.000000690 26 6 0.000000613 0.000000725 0.000000281 27 6 0.000000364 0.000000396 0.000000171 28 6 0.000000606 0.000000675 0.000000285 29 6 0.000001085 0.000001287 0.000000501 30 6 0.000001314 0.000001637 0.000000609 31 6 0.000001070 0.000001366 0.000000506 32 1 0.000002000 -0.000001847 0.000000947 33 1 0.000002249 0.000000542 0.000001052 34 1 -0.000000349 -0.000000320 -0.000000175 35 1 0.000000222 0.000001626 0.000000096 36 1 -0.000000705 0.000000749 -0.000000326 37 1 -0.000000934 -0.000000503 -0.000000437 38 1 -0.000001525 -0.000001725 -0.000000667 39 1 -0.000001930 -0.000002289 -0.000000917 40 1 -0.000001390 -0.000001039 -0.000000612 41 1 -0.000000012 -0.000000075 -0.000000006 42 1 0.000001260 0.000001489 0.000000588 43 1 0.000001692 0.000002116 0.000000789 44 1 0.000001209 0.000000733 0.000000573 45 1 0.000000730 -0.000000117 0.000000330 46 1 -0.000001097 0.000000824 -0.000000515 47 1 -0.000001071 0.000001780 -0.000000509 48 1 -0.000000601 0.000001559 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000032 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= -1.14D-11 DEPred=-4.80D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00164 0.00205 0.00282 0.00347 0.00685 Eigenvalues --- 0.00857 0.01130 0.01334 0.01689 0.01733 Eigenvalues --- 0.01827 0.01865 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02231 Eigenvalues --- 0.02244 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02331 0.02413 Eigenvalues --- 0.02516 0.02616 0.02892 0.03747 0.04572 Eigenvalues --- 0.04881 0.05012 0.05373 0.05441 0.05603 Eigenvalues --- 0.05701 0.05989 0.06467 0.06731 0.07179 Eigenvalues --- 0.07529 0.08178 0.08262 0.09535 0.12785 Eigenvalues --- 0.15020 0.15606 0.15750 0.15919 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16056 0.16245 0.16678 0.17147 Eigenvalues --- 0.19084 0.19570 0.20855 0.22039 0.22129 Eigenvalues --- 0.22757 0.22843 0.23009 0.23736 0.24142 Eigenvalues --- 0.24367 0.24599 0.24842 0.24996 0.25000 Eigenvalues --- 0.25360 0.25583 0.25926 0.26066 0.27423 Eigenvalues --- 0.29499 0.29750 0.30419 0.31002 0.32229 Eigenvalues --- 0.33554 0.34578 0.34660 0.34994 0.35037 Eigenvalues --- 0.35108 0.35203 0.35405 0.35844 0.35951 Eigenvalues --- 0.35990 0.36009 0.36019 0.36034 0.36185 Eigenvalues --- 0.36450 0.36455 0.36561 0.37168 0.38363 Eigenvalues --- 0.39090 0.40836 0.41525 0.42427 0.42895 Eigenvalues --- 0.43355 0.44121 0.46115 0.46304 0.47070 Eigenvalues --- 0.47264 0.47598 0.47967 0.48197 0.48341 Eigenvalues --- 0.48826 0.50177 0.51090 0.52608 0.52858 Eigenvalues --- 0.53178 0.53838 0.54726 0.56057 0.60935 Eigenvalues --- 0.64052 0.69043 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.01106893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64288833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 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-0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.339660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900717 8.092303 6.695096 2 9 0 -1.721951 11.017699 3.033566 3 9 0 2.311692 9.208289 -0.085581 4 8 0 1.182239 8.320723 4.471593 5 7 0 1.081367 11.279539 4.988730 6 7 0 2.355784 11.068406 5.374965 7 7 0 2.181669 13.006244 4.224085 8 7 0 -0.474760 7.323548 6.509807 9 7 0 3.565050 4.010519 12.040679 10 6 0 2.971502 12.130642 4.894066 11 6 0 0.999553 12.431916 4.301573 12 6 0 0.044961 10.310221 5.235653 13 6 0 0.064277 9.133274 4.230944 14 6 0 -1.252576 8.310134 4.388829 15 6 0 -1.247066 7.079942 3.480821 16 6 0 -1.420925 7.886515 5.817135 17 6 0 -2.169434 7.369980 8.065341 18 6 0 -0.874231 7.027270 7.792966 19 6 0 2.814056 4.523558 11.322366 20 6 0 0.071307 6.388393 8.713536 21 6 0 -0.192530 6.308650 10.084394 22 6 0 0.700514 5.696744 10.942114 23 6 0 1.887078 5.154636 10.438770 24 6 0 2.164353 5.234315 9.071821 25 6 0 1.261851 5.845895 8.221749 26 6 0 0.183832 9.635117 2.804465 27 6 0 1.217024 9.191713 1.985637 28 6 0 1.306617 9.651817 0.684949 29 6 0 0.400638 10.547856 0.149011 30 6 0 -0.631537 11.001400 0.958245 31 6 0 -0.717792 10.539226 2.255857 32 1 0 4.028123 12.282185 5.038565 33 1 0 0.071153 12.800427 3.897902 34 1 0 1.026359 7.880758 5.322892 35 1 0 -2.084112 8.960735 4.117919 36 1 0 -2.727423 7.222477 8.973528 37 1 0 -1.096358 6.741518 10.489478 38 1 0 0.491474 5.641223 12.000472 39 1 0 3.081851 4.815588 8.684633 40 1 0 1.469365 5.902901 7.163652 41 1 0 1.944200 8.496035 2.372379 42 1 0 0.507751 10.883003 -0.871664 43 1 0 -1.364387 11.708303 0.598525 44 1 0 -0.909889 10.827893 5.198368 45 1 0 0.190818 9.913836 6.237838 46 1 0 -0.389442 6.452568 3.715219 47 1 0 -2.156652 6.498609 3.621126 48 1 0 -1.184032 7.378470 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832622 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378398 3.427801 5.617153 3.005362 0.000000 6 N 6.183102 4.702409 5.768842 3.121386 1.348293 7 N 7.488882 4.539813 5.745832 4.797315 2.185601 8 N 2.551585 5.223647 7.403763 2.809683 4.514984 9 N 9.329650 12.577004 13.252694 9.030321 10.427719 10 C 7.350840 5.169972 5.811400 4.230299 2.075077 11 C 6.306608 3.318801 5.600054 4.118761 1.344191 12 C 3.965622 2.910617 5.887941 2.415635 1.440378 13 C 3.993352 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753799 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200379 7.107852 2.962344 4.296549 17 C 1.712920 6.230959 9.481423 5.005262 5.942887 18 C 2.538949 6.268496 8.773736 4.115046 5.456180 19 C 8.173506 11.465314 12.342622 8.000898 9.421276 20 C 3.976221 7.543760 9.507660 4.791884 6.230387 21 C 4.690740 8.615593 10.867724 6.118984 7.231760 22 C 6.061743 9.834939 11.684900 6.998925 8.170400 23 C 6.750405 10.111263 11.286025 6.791767 8.238116 24 C 6.282663 9.220163 9.983595 5.626060 7.374906 25 C 4.970311 7.909985 9.023280 4.493860 6.325304 26 C 5.199205 2.365593 3.614185 2.346011 2.877622 27 C 6.351653 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341868 4.015713 4.606815 29 C 7.731748 3.612035 2.345549 4.925012 4.941824 30 C 6.820813 2.344404 3.601030 4.776970 4.388190 31 C 5.519007 1.357241 4.053578 3.666246 3.354643 32 H 8.264868 6.219510 6.217060 4.910570 3.113062 33 H 6.230790 2.672157 5.813055 4.650955 2.126860 34 H 4.165288 4.757586 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120241 10.554789 6.062921 6.844359 37 H 4.413352 8.617872 11.381196 6.625770 7.456163 38 H 6.757350 10.686962 12.732236 8.021278 9.016825 39 H 7.105368 9.668364 9.838984 5.800362 7.710014 40 H 4.910259 7.307754 8.011646 3.629805 5.812836 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901736 43 H 7.252858 2.556210 4.497958 5.741225 5.043754 44 H 3.699600 2.319879 6.397016 3.345311 2.052568 45 H 3.617273 3.891601 6.706827 2.576926 2.053897 46 H 4.227872 4.804232 5.416290 2.555833 5.204302 47 H 3.541580 4.577812 6.406882 3.897639 5.934005 48 H 4.647254 3.726996 4.682563 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676389 0.000000 9 N 9.783038 11.997331 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833411 0.000000 11 C 2.202429 1.316531 5.757197 11.721581 2.080961 12 C 2.436013 3.585712 3.288433 9.918954 3.463417 13 C 3.210067 4.413988 2.959542 9.974467 4.227991 14 C 4.647665 5.820191 2.465137 10.012344 5.717900 15 C 5.698785 6.886923 3.135372 10.288294 6.730761 16 C 4.958173 6.459730 1.300751 8.866554 6.177223 17 C 6.433823 8.090415 2.300817 7.744262 7.690911 18 C 5.710561 7.604181 1.376174 6.844784 7.016957 19 C 8.855316 11.078875 6.466605 1.158954 9.960701 20 C 6.186066 8.270716 2.455428 5.378699 7.481505 21 C 7.164349 9.210744 3.726573 4.819530 8.417018 22 C 7.911246 10.037655 4.865501 3.500824 9.117638 23 C 7.799646 10.017826 5.071411 2.586639 8.976880 24 C 6.909414 9.159897 4.230098 3.503391 8.103361 25 C 6.047767 8.252149 2.851319 4.822609 7.313988 26 C 3.657754 4.167874 4.416634 11.330330 4.285462 27 C 4.038106 4.526791 5.178831 11.552570 4.491598 28 C 5.010362 4.954128 6.520974 12.879338 5.160724 29 C 5.603942 5.081532 7.184860 13.934204 5.624064 30 C 5.332542 4.753866 6.661158 13.758783 5.454151 31 C 4.410866 4.285670 5.338140 12.518366 4.806624 32 H 2.093596 2.144069 6.857740 10.847327 1.077169 33 H 3.225082 2.145468 6.092312 12.480970 3.138945 34 H 3.454154 5.367748 1.993141 8.157963 4.693504 35 H 5.072980 5.879991 3.315347 10.917317 6.017470 36 H 7.319824 8.950326 3.339854 7.701903 8.556275 37 H 7.536411 9.447084 4.069757 5.620791 8.769195 38 H 8.765119 10.843085 5.823335 3.479609 9.938014 39 H 7.111878 9.369827 4.865102 3.484919 8.239575 40 H 5.537832 7.720486 2.495070 5.635459 6.796484 41 H 3.975175 4.881311 4.934005 10.780679 4.541434 42 H 6.516900 5.768606 8.253555 14.943451 6.392989 43 H 6.087982 5.234869 7.413553 14.645071 6.118004 44 H 3.279277 3.905403 3.766914 10.645134 4.105479 45 H 2.600896 4.193050 2.688225 8.939103 3.801599 46 H 5.621119 7.058344 2.928414 9.534930 6.702697 47 H 6.657408 7.844355 3.442930 10.479377 7.722573 48 H 5.897778 6.796855 4.135513 11.231557 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697742 2.530031 1.560957 0.000000 15 C 5.862129 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505241 1.499285 2.477731 17 C 7.059152 4.642811 4.775067 3.904006 4.685372 18 C 6.701574 4.261752 4.243118 3.657463 4.328553 19 C 10.729682 8.843157 8.893764 8.885359 9.193348 20 C 7.539975 5.241860 5.256240 4.914148 5.440373 21 C 8.506260 6.291205 6.504409 6.129364 6.731577 22 C 9.463020 7.367334 7.566660 7.320513 7.834360 23 C 9.560946 7.552872 7.595345 7.511085 7.870370 24 C 8.713064 6.706179 6.560967 6.562506 6.804660 25 C 7.668915 5.507068 5.307313 5.204430 5.503993 26 C 3.275488 2.527000 1.516899 2.515761 3.005635 27 C 3.988706 3.631446 2.524607 3.556885 3.573078 28 C 4.572003 4.768037 3.792937 4.697691 4.577415 29 C 4.599147 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404260 4.703201 31 C 3.273607 3.084383 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126400 6.639663 7.570834 33 H 1.077347 2.826904 3.682252 4.707015 5.885202 34 H 4.664424 2.621649 1.920091 2.500077 3.033644 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928163 5.584978 5.825533 4.937372 5.690484 37 H 8.663928 6.452979 6.799767 6.301023 7.018442 38 H 10.278361 8.231750 8.528921 8.252389 8.813450 39 H 9.030816 7.163041 6.898081 7.032286 7.137681 40 H 7.144246 5.017028 4.583705 4.572021 4.725216 41 H 4.483895 3.885449 2.719273 3.784178 3.663078 42 H 5.422489 6.151551 5.412470 6.114833 6.040429 43 H 4.452459 5.044190 4.676144 5.091802 5.453725 44 H 2.650114 1.086790 2.180973 2.666814 4.136519 45 H 3.277789 1.087552 2.157062 2.841493 4.207091 46 H 6.166500 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276223 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378069 28 C 6.074134 8.471121 7.884684 11.904875 8.754092 29 C 6.521385 8.909121 8.511749 12.921324 9.526840 30 C 5.825329 8.127924 7.909869 12.698408 9.050877 31 C 4.495995 6.775063 6.558801 11.439571 7.717105 32 H 7.044162 8.467635 7.696359 10.057655 7.993660 33 H 5.482361 7.202606 7.028130 11.452193 8.019009 34 H 2.496700 4.242053 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055126 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667327 3.396753 40 H 3.755210 4.025694 2.674450 4.583196 2.142991 41 H 4.854062 7.113353 6.283597 9.830539 6.939752 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468628 8.673090 8.597226 13.567635 9.808979 44 H 3.048890 4.665098 4.601950 9.545457 5.747026 45 H 2.623879 3.921959 3.447466 7.860592 4.309538 46 H 2.745580 4.788901 4.146483 8.476566 5.019919 47 H 2.700007 4.528852 4.396400 9.376453 5.559550 48 H 3.427346 5.715000 5.377456 10.154004 6.477988 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012765 9.055334 9.014343 7.910074 6.698305 27 C 8.711416 9.628087 9.391615 8.171440 7.077118 28 C 10.088299 11.009967 10.756328 9.517859 8.443364 29 C 10.818251 11.836988 11.712193 10.533800 9.381856 30 C 10.271380 11.383821 11.419652 10.339555 9.106187 31 C 8.914015 10.045510 10.136036 9.105284 7.844629 32 H 8.885799 9.449493 9.195012 8.331463 7.694852 33 H 8.971364 10.023937 10.224414 9.401966 8.275199 34 H 5.160341 6.037528 5.860443 4.727913 3.549577 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914582 4.237210 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150208 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296111 9.100722 8.731259 7.454516 6.457861 42 H 11.893289 12.903480 12.753143 11.555298 10.422633 43 H 10.977760 12.140531 12.261851 11.232153 9.968876 44 H 6.694132 7.868462 8.214054 7.466104 6.219130 45 H 5.285860 6.338286 6.570778 5.815859 4.650931 46 H 6.373843 7.347604 7.216184 6.057986 4.837730 47 H 6.757788 7.899573 8.039795 7.069625 5.768703 48 H 7.786298 8.873257 8.855644 7.735890 6.465811 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174328 5.768830 6.330425 6.324702 33 H 3.350745 4.241768 4.665103 4.385980 3.517365 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262395 9.532875 9.935543 9.105919 37 H 8.310911 9.147159 10.505852 11.120003 10.450219 38 H 10.030573 10.650321 12.032888 12.827332 12.325723 39 H 8.136507 8.216118 9.515015 10.625660 10.571216 40 H 5.880862 6.139365 7.486952 8.480741 8.301540 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359573 3.615951 4.721688 5.487572 5.324603 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664454 3.042317 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771055 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335165 5.210197 0.000000 35 H 2.797452 7.017054 4.408720 3.506186 0.000000 36 H 7.756709 9.312464 8.044099 5.277439 5.197339 37 H 9.075154 9.309767 9.028972 5.700650 6.818897 38 H 10.973162 10.250777 10.820467 7.063406 8.932383 39 H 9.408851 8.362973 9.784414 4.992156 8.045142 40 H 7.096873 7.194338 7.758607 2.737986 5.590531 41 H 3.357738 5.078013 4.935921 3.150639 4.414765 42 H 3.376615 7.020081 5.159060 6.903257 5.942121 43 H 2.128750 7.008742 3.760240 6.533407 4.522528 44 H 2.962870 5.150191 2.558231 3.528479 2.456104 45 H 4.131931 4.666074 3.717798 2.380895 3.252348 46 H 4.351818 7.433072 6.367168 2.574652 3.053682 47 H 4.501207 8.585473 6.689741 3.864959 2.512794 48 H 3.200029 7.614896 5.754167 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294780 4.942075 4.287951 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186646 8.843677 10.146948 7.394897 5.468648 42 H 10.990614 12.198386 13.898505 11.608718 9.502233 43 H 9.597977 11.071213 13.048298 11.517973 9.210523 44 H 5.527592 6.687980 8.667986 8.014727 5.811947 45 H 4.821156 5.458651 7.180082 6.351143 4.310384 46 H 5.805922 6.817170 8.371363 6.278905 3.955880 47 H 5.431204 6.953956 8.829560 7.477539 5.104151 48 H 6.719110 8.079162 9.864361 7.988259 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380068 6.439969 6.187653 4.649092 4.322115 47 H 4.729278 6.819613 6.074925 4.773344 4.901182 48 H 3.322473 5.107263 4.707024 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675585966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277299715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000006 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2595 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3451 3302. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000324 0.000001410 -0.000000074 2 9 0.000001292 0.000001726 0.000000639 3 9 0.000000353 0.000000342 0.000000188 4 8 -0.000000127 -0.000000183 -0.000000041 5 7 0.000001634 -0.000000461 0.000000802 6 7 0.000001179 -0.000000957 0.000000483 7 7 0.000002629 -0.000000594 0.000001108 8 7 -0.000000755 0.000000220 -0.000000368 9 7 -0.000002485 -0.000003286 -0.000001196 10 6 0.000001863 -0.000001287 0.000000961 11 6 0.000001996 -0.000000139 0.000001051 12 6 0.000000990 0.000000246 0.000000441 13 6 0.000000332 0.000000433 0.000000157 14 6 -0.000000143 0.000001086 -0.000000097 15 6 -0.000000725 0.000001358 -0.000000342 16 6 -0.000000053 0.000000714 -0.000000016 17 6 -0.000000741 0.000000675 -0.000000235 18 6 -0.000000757 0.000000163 -0.000000661 19 6 -0.000002095 -0.000002805 -0.000000976 20 6 -0.000001130 -0.000000713 -0.000000433 21 6 -0.000001153 -0.000000928 -0.000000429 22 6 -0.000001404 -0.000001631 -0.000000765 23 6 -0.000001861 -0.000002025 -0.000000841 24 6 -0.000001713 -0.000001894 -0.000000648 25 6 -0.000001369 -0.000001180 -0.000000735 26 6 0.000000602 0.000000697 0.000000359 27 6 0.000000421 0.000000389 0.000000088 28 6 0.000000583 0.000000682 0.000000320 29 6 0.000001116 0.000001271 0.000000499 30 6 0.000001358 0.000001650 0.000000521 31 6 0.000001027 0.000001386 0.000000512 32 1 0.000001977 -0.000001838 0.000000924 33 1 0.000002162 0.000000572 0.000001021 34 1 -0.000000339 -0.000000348 -0.000000148 35 1 0.000000208 0.000001640 0.000000089 36 1 -0.000000707 0.000000756 -0.000000322 37 1 -0.000000966 -0.000000510 -0.000000460 38 1 -0.000001537 -0.000001722 -0.000000762 39 1 -0.000001981 -0.000002236 -0.000000922 40 1 -0.000001394 -0.000001002 -0.000000660 41 1 -0.000000020 -0.000000084 -0.000000014 42 1 0.000001249 0.000001488 0.000000605 43 1 0.000001688 0.000002118 0.000000799 44 1 0.000001174 0.000000734 0.000000571 45 1 0.000000742 -0.000000107 0.000000329 46 1 -0.000001101 0.000000826 -0.000000518 47 1 -0.000001084 0.000001768 -0.000000507 48 1 -0.000000612 0.000001574 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001115 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 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= -3.64D-11 DEPred=-4.34D-12 R= 8.38D+00 Trust test= 8.38D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00165 0.00175 0.00282 0.00356 0.00685 Eigenvalues --- 0.00861 0.01128 0.01331 0.01691 0.01739 Eigenvalues --- 0.01831 0.01867 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02231 Eigenvalues --- 0.02244 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02415 Eigenvalues --- 0.02516 0.02617 0.02894 0.03749 0.04569 Eigenvalues --- 0.04922 0.05020 0.05371 0.05455 0.05602 Eigenvalues --- 0.05701 0.05984 0.06469 0.06737 0.07266 Eigenvalues --- 0.07582 0.08183 0.08311 0.09538 0.12786 Eigenvalues --- 0.15052 0.15622 0.15761 0.15920 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16056 0.16248 0.16694 0.17148 Eigenvalues --- 0.19091 0.19554 0.20806 0.22041 0.22181 Eigenvalues --- 0.22752 0.22876 0.23007 0.23734 0.24139 Eigenvalues --- 0.24351 0.24599 0.24858 0.24995 0.25000 Eigenvalues --- 0.25400 0.25627 0.25932 0.26076 0.27431 Eigenvalues --- 0.29547 0.29761 0.30410 0.30996 0.32239 Eigenvalues --- 0.33549 0.34576 0.34669 0.34993 0.35037 Eigenvalues --- 0.35108 0.35193 0.35406 0.35843 0.35950 Eigenvalues --- 0.35991 0.36009 0.36019 0.36036 0.36186 Eigenvalues --- 0.36448 0.36458 0.36554 0.37178 0.38347 Eigenvalues --- 0.39100 0.40858 0.41542 0.42426 0.42907 Eigenvalues --- 0.43398 0.44157 0.46111 0.46286 0.47072 Eigenvalues --- 0.47265 0.47600 0.47973 0.48186 0.48334 Eigenvalues --- 0.48821 0.50231 0.51021 0.52556 0.52823 Eigenvalues --- 0.53161 0.53825 0.54744 0.56062 0.60928 Eigenvalues --- 0.64114 0.69135 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.15760688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65026059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 -0.00000 0.00000 -0.00001 -0.00001 -0.89369 D7 -2.97416 0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13924 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D87 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D88 0.01345 -0.00000 0.00000 -0.00000 -0.00000 0.01344 D89 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00618 -0.00000 0.00000 -0.00000 -0.00000 0.00618 D92 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.433816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900741 8.092264 6.695086 2 9 0 -1.721935 11.017724 3.033583 3 9 0 2.311661 9.208263 -0.085596 4 8 0 1.182226 8.320699 4.471581 5 7 0 1.081398 11.279517 4.988725 6 7 0 2.355818 11.068361 5.374939 7 7 0 2.181713 13.006215 4.224084 8 7 0 -0.474766 7.323561 6.509813 9 7 0 3.565076 4.010589 12.040697 10 6 0 2.971544 12.130594 4.894043 11 6 0 0.999590 12.431903 4.301583 12 6 0 0.044981 10.310212 5.235655 13 6 0 0.064274 9.133267 4.230942 14 6 0 -1.252589 8.310145 4.388833 15 6 0 -1.247104 7.079960 3.480815 16 6 0 -1.420934 7.886516 5.817137 17 6 0 -2.169456 7.369940 8.065329 18 6 0 -0.874243 7.027259 7.792964 19 6 0 2.814075 4.523613 11.322380 20 6 0 0.071300 6.388395 8.713538 21 6 0 -0.192582 6.308567 10.084383 22 6 0 0.700471 5.696678 10.942106 23 6 0 1.887089 5.154672 10.438780 24 6 0 2.164408 5.234433 9.071845 25 6 0 1.261897 5.845996 8.221769 26 6 0 0.183826 9.635114 2.804465 27 6 0 1.217006 9.191697 1.985628 28 6 0 1.306598 9.651804 0.684942 29 6 0 0.400630 10.547859 0.149013 30 6 0 -0.631534 11.001416 0.958254 31 6 0 -0.717787 10.539239 2.255866 32 1 0 4.028169 12.282120 5.038528 33 1 0 0.071189 12.800432 3.897930 34 1 0 1.026349 7.880743 5.322885 35 1 0 -2.084118 8.960759 4.117934 36 1 0 -2.727451 7.222423 8.973510 37 1 0 -1.096454 6.741352 10.489456 38 1 0 0.491394 5.641091 12.000454 39 1 0 3.081947 4.815784 8.684670 40 1 0 1.469447 5.903065 7.163683 41 1 0 1.944174 8.496006 2.372362 42 1 0 0.507740 10.883008 -0.871662 43 1 0 -1.364375 11.708331 0.598542 44 1 0 -0.909863 10.827897 5.198379 45 1 0 0.190841 9.913823 6.237838 46 1 0 -0.389482 6.452576 3.715197 47 1 0 -2.156694 6.498634 3.621129 48 1 0 -1.184083 7.378496 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832650 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654758 4.216151 4.778207 0.000000 5 N 5.378446 3.427797 5.617150 3.005363 0.000000 6 N 6.183150 4.702401 5.768826 3.121380 1.348293 7 N 7.488932 4.539808 5.745839 4.797320 2.185601 8 N 2.551584 5.223643 7.403762 2.809679 4.514969 9 N 9.329652 12.576984 13.252692 9.030312 10.427669 10 C 7.350890 5.169964 5.811391 4.230299 2.075077 11 C 6.306656 3.318799 5.600065 4.118769 1.344191 12 C 3.965666 2.910616 5.887941 2.415636 1.440378 13 C 3.993370 2.859263 4.867122 1.402851 2.493024 14 C 2.843005 3.063979 5.790596 2.436243 3.824204 15 C 3.753773 3.991424 5.469348 2.902188 5.033090 16 C 1.732903 4.200385 7.107851 2.962344 4.296556 17 C 1.712920 6.230977 9.481425 5.005271 5.942924 18 C 2.538949 6.268500 8.773738 4.115050 5.456188 19 C 8.173509 11.465297 12.342621 8.000890 9.421232 20 C 3.976222 7.543757 9.507662 4.791884 6.230378 21 C 4.690739 8.615617 10.867748 6.119013 7.231811 22 C 6.061743 9.834953 11.684921 6.998947 8.170431 23 C 6.750408 10.111250 11.286025 6.791762 8.238081 24 C 6.282667 9.220126 9.983573 5.626024 7.374810 25 C 4.970315 7.909949 9.023257 4.493820 6.325212 26 C 5.199218 2.365593 3.614185 2.346010 2.877619 27 C 6.351660 3.615239 2.342758 2.634352 3.660051 28 C 7.500379 4.068644 1.341868 4.015712 4.606812 29 C 7.731757 3.612035 2.345549 4.925011 4.941820 30 C 6.820829 2.344404 3.601030 4.776969 4.388186 31 C 5.519025 1.357241 4.053578 3.666246 3.354638 32 H 8.264918 6.219501 6.217045 4.910568 3.113061 33 H 6.230834 2.672160 5.813077 4.650966 2.126861 34 H 4.165298 4.757585 5.715418 0.970864 3.415605 35 H 2.839519 2.353316 6.087183 3.347200 4.019380 36 H 2.444968 7.120260 10.554792 6.062933 6.844404 37 H 4.413350 8.617924 11.381240 6.625823 7.456274 38 H 6.757348 10.686991 12.732270 8.021313 9.016889 39 H 7.105372 9.668305 9.838942 5.800301 7.709867 40 H 4.910266 7.307693 8.011598 3.629719 5.812681 41 H 6.505547 4.498513 2.585327 2.240093 3.916334 42 H 8.755665 4.498949 2.583950 5.964110 5.901732 43 H 7.252876 2.556211 4.497958 5.741225 5.043748 44 H 3.699650 2.319879 6.397017 3.345311 2.052568 45 H 3.617324 3.891601 6.706826 2.576927 2.053898 46 H 4.227852 4.804227 5.416273 2.555830 5.204299 47 H 3.541535 4.577816 6.406879 3.897637 5.934004 48 H 4.647228 3.726989 4.682563 3.260523 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829459 6.676376 0.000000 9 N 9.782984 11.997267 7.608337 0.000000 10 C 1.318605 1.356241 6.131503 10.833347 0.000000 11 C 2.202429 1.316532 5.757184 11.721524 2.080961 12 C 2.436012 3.585712 3.288419 9.918917 3.463417 13 C 3.210061 4.413992 2.959536 9.974453 4.227989 14 C 4.647661 5.820193 2.465139 10.012347 5.717898 15 C 5.698779 6.886925 3.135390 10.288327 6.730758 16 C 4.958178 6.459737 1.300751 8.866555 6.177229 17 C 6.433865 8.090453 2.300817 7.744265 7.690953 18 C 5.710573 7.604189 1.376174 6.844786 7.016968 19 C 8.855269 11.078819 6.466606 1.158954 9.960647 20 C 6.186061 8.270706 2.455429 5.378700 7.481497 21 C 7.164415 9.210801 3.726579 4.819529 8.417084 22 C 7.911289 10.037690 4.865506 3.500823 9.117681 23 C 7.799610 10.017783 5.071412 2.586639 8.976839 24 C 6.909303 9.159786 4.230095 3.503391 8.103242 25 C 6.047661 8.252047 2.851314 4.822609 7.313879 26 C 3.657743 4.167876 4.416630 11.330318 4.285455 27 C 4.038092 4.526797 5.178829 11.552563 4.491592 28 C 5.010346 4.954132 6.520973 12.879332 5.160715 29 C 5.603926 5.081533 7.184859 13.934194 5.624052 30 C 5.332528 4.753864 6.661156 13.758769 5.454140 31 C 4.410854 4.285669 5.338137 12.518350 4.806615 32 H 2.093596 2.144069 6.857727 10.847260 1.077169 33 H 3.225081 2.145468 6.092300 12.480914 3.138945 34 H 3.454142 5.367745 1.993138 8.157955 4.693497 35 H 5.072975 5.879991 3.315346 10.917314 6.017467 36 H 7.319875 8.950374 3.339854 7.701910 8.556327 37 H 7.536542 9.447209 4.069769 5.620789 8.769331 38 H 8.765203 10.843162 5.823342 3.479608 9.938101 39 H 7.111701 9.369653 4.865096 3.484920 8.239386 40 H 5.537647 7.720317 2.495059 5.635458 6.796299 41 H 3.975164 4.881320 4.934004 10.780676 4.541431 42 H 6.516883 5.768607 8.253554 14.943442 6.392977 43 H 6.087969 5.234864 7.413551 14.645055 6.117992 44 H 3.279278 3.905402 3.766900 10.645096 4.105478 45 H 2.600899 4.193049 2.688208 8.939061 3.801600 46 H 5.621110 7.058342 2.928440 9.534977 6.702690 47 H 6.657403 7.844357 3.442946 10.479415 7.722571 48 H 5.897773 6.796857 4.135530 11.231594 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862132 3.896598 2.549210 1.529013 0.000000 16 C 5.368090 2.891596 2.505243 1.499285 2.477731 17 C 7.059186 4.642842 4.775080 3.904005 4.685359 18 C 6.701580 4.261758 4.243122 3.657465 4.328559 19 C 10.729632 8.843124 8.893752 8.885362 9.193379 20 C 7.539964 5.241852 5.256238 4.914151 5.440389 21 C 8.506309 6.291244 6.504435 6.129373 6.731580 22 C 9.463048 7.367356 7.566677 7.320522 7.834371 23 C 9.560907 7.552845 7.595336 7.511088 7.870398 24 C 8.712966 6.706106 6.560930 6.562505 6.804704 25 C 7.668823 5.506995 5.307274 5.204428 5.504034 26 C 3.275495 2.526999 1.516899 2.515761 3.005632 27 C 3.988716 3.631445 2.524607 3.556884 3.573074 28 C 4.572013 4.768036 3.792937 4.697690 4.577410 29 C 4.599154 5.104596 4.333169 5.071151 5.083528 30 C 3.985562 4.385384 3.832051 4.404261 4.703197 31 C 3.273610 3.084382 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126396 6.639661 7.570828 33 H 1.077347 2.826904 3.682260 4.707021 5.885209 34 H 4.664422 2.621643 1.920089 2.500079 3.033655 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928204 5.585014 5.825547 4.937370 5.690468 37 H 8.664037 6.453066 6.799819 6.301039 7.018432 38 H 10.278424 8.231797 8.528953 8.252399 8.813453 39 H 9.030666 7.162933 6.898022 7.032281 7.137736 40 H 7.144096 5.016905 4.583632 4.572013 4.725277 41 H 4.483907 3.885450 2.719273 3.784176 3.663073 42 H 5.422496 6.151550 5.412470 6.114834 6.040423 43 H 4.452460 5.044189 4.676144 5.091804 5.453721 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277786 1.087552 2.157062 2.841495 4.207094 46 H 6.166500 4.169161 2.767307 2.156224 1.088145 47 H 6.754912 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835238 6.192386 5.727612 10.276212 6.743218 27 C 4.831427 7.193726 6.540892 10.560141 7.378070 28 C 6.074134 8.471126 7.884687 11.904870 8.754094 29 C 6.521386 8.909129 8.511752 12.921316 9.526841 30 C 5.825333 8.127936 7.909873 12.698396 9.050877 31 C 4.495999 6.775076 6.558805 11.439558 7.717104 32 H 7.044168 8.467680 7.696371 10.057598 7.993655 33 H 5.482368 7.202635 7.028133 11.452145 8.018996 34 H 2.496701 4.242062 3.231405 7.103537 3.825670 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480042 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724490 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755206 4.025705 2.674452 4.583195 2.142991 41 H 4.854061 7.113357 6.283599 9.830537 6.939754 42 H 7.578838 9.968894 9.583967 13.944740 10.595664 43 H 6.468633 8.673102 8.597231 13.567621 9.808978 44 H 3.048897 4.665130 4.601954 9.545423 5.747016 45 H 2.623887 3.921998 3.447474 7.860554 4.309528 46 H 2.745584 4.788895 4.146497 8.476610 5.019946 47 H 2.700002 4.528825 4.396400 9.376488 5.559563 48 H 3.427346 5.714988 5.377463 10.154039 6.478006 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012790 9.055352 9.014335 7.910041 6.698271 27 C 8.711441 9.628108 9.391611 8.171412 7.077089 28 C 10.088323 11.009987 10.756325 9.517833 8.443337 29 C 10.818275 11.837006 11.712188 10.533772 9.381828 30 C 10.271404 11.383838 11.419643 10.339523 9.106157 31 C 8.914039 10.045526 10.136026 9.105250 7.844595 32 H 8.885872 9.449543 9.194970 8.331335 7.694737 33 H 8.971403 10.023957 10.224376 9.401877 8.275116 34 H 5.160368 6.037548 5.860437 4.727879 3.549537 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914573 4.237206 5.264655 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296136 9.100744 8.731258 7.454490 6.457834 42 H 11.893313 12.903499 12.753139 11.555271 10.422607 43 H 10.977783 12.140547 12.261842 11.232120 9.968845 44 H 6.694166 7.868480 8.214026 7.466037 6.219064 45 H 5.285905 6.338310 6.570746 5.815776 4.650846 46 H 6.373856 7.347625 7.216225 6.058045 4.837787 47 H 6.757774 7.899571 8.039825 7.069684 5.768760 48 H 7.786305 8.873272 8.855675 7.735933 6.465851 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174317 5.768815 6.330408 6.324687 33 H 3.350760 4.241788 4.665125 4.386000 3.517381 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032104 36 H 7.235588 8.262402 9.532880 9.935551 9.105931 37 H 8.310960 9.147206 10.505897 11.120050 10.450268 38 H 10.030605 10.650354 12.032921 12.827364 12.325754 39 H 8.136452 8.216068 9.514967 10.625610 10.571163 40 H 5.880799 6.139306 7.486899 8.480689 8.301485 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669940 6.125341 5.452812 46 H 3.359562 3.615936 4.721672 5.487558 5.324591 47 H 3.997809 4.616200 5.527935 5.915380 5.449042 48 H 2.664453 3.042319 3.799658 4.217369 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335157 5.210198 0.000000 35 H 2.797455 7.017050 4.408723 3.506187 0.000000 36 H 7.756723 9.312520 8.044133 5.277449 5.197337 37 H 9.075204 9.309913 9.029067 5.700698 6.818910 38 H 10.973192 10.250876 10.820518 7.063437 8.932389 39 H 9.408795 8.362766 9.784280 4.992100 8.045131 40 H 7.096814 7.194143 7.758475 2.737898 5.590519 41 H 3.357738 5.078005 4.935940 3.150640 4.414765 42 H 3.376615 7.020063 5.159080 6.903257 5.942124 43 H 2.128750 7.008726 3.760252 6.533407 4.522533 44 H 2.962870 5.150192 2.558227 3.528474 2.456103 45 H 4.131930 4.666076 3.717794 2.380888 3.252348 46 H 4.351809 7.433063 6.367172 2.574665 3.053681 47 H 4.501209 8.585468 6.689749 3.864966 2.512796 48 H 3.200024 7.614892 5.754174 3.670522 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278086 0.000000 38 H 4.692970 2.452539 0.000000 39 H 6.294796 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186651 8.843723 10.146982 7.394849 5.468589 42 H 10.990622 12.198433 13.898537 11.608671 9.502183 43 H 9.597992 11.071262 13.048328 11.517919 9.210469 44 H 5.527629 6.688061 8.668027 8.014628 5.811841 45 H 4.821200 5.458750 7.180133 6.351022 4.310244 46 H 5.805913 6.817168 8.371376 6.278979 3.955962 47 H 5.431171 6.953915 8.829543 7.477619 5.104242 48 H 6.719093 8.079158 9.864369 7.988314 5.618692 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380053 6.439954 6.187642 4.649092 4.322120 47 H 4.729273 6.819613 6.074928 4.773345 4.901184 48 H 3.322478 5.107258 4.707016 4.427714 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675736686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277450486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000015 -0.000023 0.000028 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2907 2706. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000219 0.000001504 -0.000000133 2 9 0.000001350 0.000001670 0.000000632 3 9 0.000000374 0.000000334 0.000000162 4 8 -0.000000043 -0.000000254 0.000000026 5 7 0.000001352 -0.000000140 0.000000572 6 7 0.000001469 -0.000000976 0.000000949 7 7 0.000002180 -0.000000649 0.000001249 8 7 -0.000000677 0.000000178 -0.000000120 9 7 -0.000002376 -0.000003408 -0.000001089 10 6 0.000002002 -0.000001386 0.000000656 11 6 0.000001985 -0.000000112 0.000000893 12 6 0.000000928 0.000000135 0.000000405 13 6 0.000000262 0.000000575 0.000000194 14 6 0.000000008 0.000001143 -0.000000069 15 6 -0.000000803 0.000001289 -0.000000354 16 6 -0.000000505 0.000000820 -0.000000264 17 6 -0.000000442 0.000000632 -0.000000304 18 6 -0.000000757 -0.000000033 -0.000000294 19 6 -0.000002056 -0.000002793 -0.000000953 20 6 -0.000001165 -0.000000615 -0.000000578 21 6 -0.000001173 -0.000000847 -0.000000680 22 6 -0.000001613 -0.000001460 -0.000000683 23 6 -0.000001793 -0.000002073 -0.000000836 24 6 -0.000001847 -0.000001827 -0.000001047 25 6 -0.000001432 -0.000001209 -0.000000592 26 6 0.000000607 0.000000738 0.000000178 27 6 0.000000334 0.000000380 0.000000236 28 6 0.000000554 0.000000732 0.000000214 29 6 0.000001115 0.000001271 0.000000513 30 6 0.000001310 0.000001601 0.000000711 31 6 0.000001076 0.000001363 0.000000431 32 1 0.000002028 -0.000001852 0.000000968 33 1 0.000002396 0.000000534 0.000001101 34 1 -0.000000353 -0.000000308 -0.000000224 35 1 0.000000224 0.000001623 0.000000119 36 1 -0.000000681 0.000000714 -0.000000324 37 1 -0.000000945 -0.000000465 -0.000000430 38 1 -0.000001529 -0.000001712 -0.000000674 39 1 -0.000001951 -0.000002301 -0.000000911 40 1 -0.000001397 -0.000001067 -0.000000624 41 1 -0.000000015 -0.000000057 0.000000020 42 1 0.000001269 0.000001487 0.000000590 43 1 0.000001684 0.000002116 0.000000799 44 1 0.000001274 0.000000715 0.000000564 45 1 0.000000735 -0.000000141 0.000000336 46 1 -0.000001102 0.000000819 -0.000000528 47 1 -0.000001069 0.000001784 -0.000000514 48 1 -0.000000571 0.000001529 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000057 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= 7.91D-11 DEPred=-2.43D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00157 0.00257 0.00275 0.00361 0.00678 Eigenvalues --- 0.00856 0.01129 0.01331 0.01689 0.01732 Eigenvalues --- 0.01829 0.01865 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02269 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02332 0.02414 Eigenvalues --- 0.02517 0.02617 0.02895 0.03745 0.04571 Eigenvalues --- 0.04881 0.05016 0.05360 0.05438 0.05602 Eigenvalues --- 0.05701 0.05987 0.06463 0.06730 0.07190 Eigenvalues --- 0.07538 0.08178 0.08266 0.09534 0.12784 Eigenvalues --- 0.14978 0.15596 0.15759 0.15918 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16059 0.16244 0.16686 0.17141 Eigenvalues --- 0.19092 0.19559 0.20782 0.22039 0.22117 Eigenvalues --- 0.22770 0.22827 0.23012 0.23729 0.24111 Eigenvalues --- 0.24326 0.24601 0.24837 0.24994 0.24999 Eigenvalues --- 0.25348 0.25597 0.25929 0.26075 0.27440 Eigenvalues --- 0.29501 0.29742 0.30385 0.30968 0.32247 Eigenvalues --- 0.33541 0.34551 0.34662 0.34992 0.35037 Eigenvalues --- 0.35108 0.35187 0.35405 0.35842 0.35950 Eigenvalues --- 0.35990 0.36009 0.36020 0.36032 0.36186 Eigenvalues --- 0.36454 0.36459 0.36555 0.37174 0.38346 Eigenvalues --- 0.39098 0.40854 0.41510 0.42439 0.42897 Eigenvalues --- 0.43345 0.44125 0.46110 0.46276 0.47053 Eigenvalues --- 0.47262 0.47603 0.47989 0.48208 0.48334 Eigenvalues --- 0.48822 0.50171 0.51022 0.52571 0.52825 Eigenvalues --- 0.53123 0.53832 0.54734 0.56049 0.60920 Eigenvalues --- 0.64058 0.69051 1.28803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.74216860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56703200D-03 Quartic linear search produced a step of -0.89739. 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 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 0.00000 0.00000 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D118 3.13201 0.00000 -0.00000 0.00000 0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.481981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092296 6.695093 2 9 0 -1.721950 11.017704 3.033569 3 9 0 2.311685 9.208287 -0.085584 4 8 0 1.182237 8.320721 4.471591 5 7 0 1.081372 11.279536 4.988731 6 7 0 2.355788 11.068398 5.374965 7 7 0 2.181678 13.006238 4.224087 8 7 0 -0.474761 7.323549 6.509807 9 7 0 3.565054 4.010533 12.040683 10 6 0 2.971509 12.130633 4.894066 11 6 0 0.999560 12.431914 4.301576 12 6 0 0.044963 10.310220 5.235654 13 6 0 0.064276 9.133273 4.230943 14 6 0 -1.252577 8.310135 4.388828 15 6 0 -1.247068 7.079944 3.480819 16 6 0 -1.420926 7.886514 5.817135 17 6 0 -2.169438 7.369971 8.065337 18 6 0 -0.874233 7.027267 7.792964 19 6 0 2.814059 4.523569 11.322369 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192535 6.308643 10.084393 22 6 0 0.700510 5.696740 10.942113 23 6 0 1.887080 5.154643 10.438772 24 6 0 2.164359 5.234328 9.071824 25 6 0 1.261855 5.845904 8.221751 26 6 0 0.183830 9.635117 2.804465 27 6 0 1.217020 9.191712 1.985635 28 6 0 1.306612 9.651816 0.684948 29 6 0 0.400636 10.547858 0.149011 30 6 0 -0.631538 11.001404 0.958246 31 6 0 -0.717792 10.539229 2.255859 32 1 0 4.028131 12.282173 5.038564 33 1 0 0.071161 12.800427 3.897906 34 1 0 1.026358 7.880756 5.322890 35 1 0 -2.084114 8.960736 4.117919 36 1 0 -2.727428 7.222465 8.973523 37 1 0 -1.096367 6.741503 10.489475 38 1 0 0.491467 5.641214 12.000471 39 1 0 3.081862 4.815609 8.684638 40 1 0 1.469372 5.902916 7.163655 41 1 0 1.944195 8.496032 2.372376 42 1 0 0.507747 10.883006 -0.871664 43 1 0 -1.364387 11.708309 0.598528 44 1 0 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6.230962 9.481423 5.005263 5.942892 18 C 2.538949 6.268497 8.773736 4.115047 5.456181 19 C 8.173507 11.465312 12.342623 8.000898 9.421267 20 C 3.976222 7.543760 9.507661 4.791884 6.230384 21 C 4.690740 8.615595 10.867726 6.118987 7.231762 22 C 6.061743 9.834939 11.684902 6.998928 8.170399 23 C 6.750406 10.111261 11.286026 6.791767 8.238108 24 C 6.282664 9.220160 9.983595 5.626057 7.374893 25 C 4.970312 7.909983 9.023279 4.493857 6.325294 26 C 5.199206 2.365593 3.614185 2.346011 2.877622 27 C 6.351654 3.615239 2.342758 2.634353 3.660054 28 C 7.500374 4.068644 1.341868 4.015713 4.606816 29 C 7.731748 3.612035 2.345548 4.925012 4.941825 30 C 6.820815 2.344404 3.601030 4.776970 4.388191 31 C 5.519009 1.357241 4.053578 3.666246 3.354643 32 H 8.264874 6.219511 6.217061 4.910567 3.113062 33 H 6.230798 2.672158 5.813055 4.650954 2.126861 34 H 4.165290 4.757586 5.715417 0.970864 3.415610 35 H 2.839518 2.353315 6.087180 3.347201 4.019383 36 H 2.444970 7.120244 10.554789 6.062924 6.844366 37 H 4.413351 8.617876 11.381200 6.625775 7.456171 38 H 6.757350 10.686963 12.732239 8.021281 9.016827 39 H 7.105368 9.668359 9.838982 5.800357 7.709996 40 H 4.910260 7.307749 8.011643 3.629798 5.812821 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901738 43 H 7.252860 2.556210 4.497958 5.741225 5.043754 44 H 3.699608 2.319879 6.397017 3.345311 2.052568 45 H 3.617280 3.891601 6.706827 2.576925 2.053897 46 H 4.227867 4.804235 5.416289 2.555832 5.204301 47 H 3.541576 4.577814 6.406877 3.897638 5.934004 48 H 4.647252 3.726998 4.682557 3.260512 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676387 0.000000 9 N 9.783025 11.997317 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833395 0.000000 11 C 2.202429 1.316532 5.757195 11.721570 2.080961 12 C 2.436013 3.585712 3.288432 9.918948 3.463417 13 C 3.210066 4.413988 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886923 3.135373 10.288298 6.730759 16 C 4.958172 6.459731 1.300751 8.866554 6.177223 17 C 6.433828 8.090421 2.300817 7.744262 7.690916 18 C 5.710561 7.604181 1.376174 6.844784 7.016957 19 C 8.855305 11.078862 6.466605 1.158954 9.960688 20 C 6.186063 8.270713 2.455428 5.378699 7.481501 21 C 7.164351 9.210746 3.726573 4.819529 8.417020 22 C 7.911245 10.037653 4.865502 3.500823 9.117636 23 C 7.799637 10.017816 5.071411 2.586639 8.976870 24 C 6.909399 9.159882 4.230098 3.503390 8.103343 25 C 6.047753 8.252137 2.851319 4.822609 7.313974 26 C 3.657754 4.167874 4.416634 11.330329 4.285461 27 C 4.038106 4.526791 5.178831 11.552570 4.491598 28 C 5.010362 4.954128 6.520974 12.879338 5.160725 29 C 5.603943 5.081533 7.184860 13.934203 5.624065 30 C 5.332542 4.753867 6.661158 13.758782 5.454152 31 C 4.410866 4.285671 5.338140 12.518363 4.806625 32 H 2.093596 2.144069 6.857736 10.847310 1.077169 33 H 3.225082 2.145468 6.092311 12.480960 3.138945 34 H 3.454151 5.367746 1.993141 8.157962 4.693501 35 H 5.072980 5.879994 3.315347 10.917317 6.017471 36 H 7.319830 8.950335 3.339854 7.701903 8.556282 37 H 7.536419 9.447093 4.069758 5.620791 8.769204 38 H 8.765122 10.843087 5.823336 3.479609 9.938016 39 H 7.111856 9.369805 4.865102 3.484919 8.239550 40 H 5.537811 7.720468 2.495069 5.635459 6.796463 41 H 3.975175 4.881310 4.934005 10.780680 4.541434 42 H 6.516901 5.768608 8.253555 14.943450 6.392991 43 H 6.087983 5.234871 7.413553 14.645069 6.118005 44 H 3.279277 3.905404 3.766913 10.645128 4.105479 45 H 2.600895 4.193050 2.688223 8.939095 3.801598 46 H 5.621116 7.058343 2.928414 9.534934 6.702694 47 H 6.657406 7.844355 3.442933 10.479385 7.722572 48 H 5.897774 6.796853 4.135514 11.231560 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059158 4.642816 4.775070 3.904006 4.685369 18 C 6.701575 4.261753 4.243119 3.657463 4.328553 19 C 10.729672 8.843152 8.893762 8.885359 9.193351 20 C 7.539973 5.241859 5.256240 4.914149 5.440374 21 C 8.506263 6.291207 6.504411 6.129365 6.731577 22 C 9.463019 7.367334 7.566661 7.320514 7.834361 23 C 9.560938 7.552868 7.595344 7.511085 7.870373 24 C 8.713052 6.706170 6.560964 6.562507 6.804665 25 C 7.668904 5.507061 5.307310 5.204431 5.503997 26 C 3.275488 2.527000 1.516899 2.515761 3.005634 27 C 3.988706 3.631446 2.524608 3.556884 3.573076 28 C 4.572004 4.768037 3.792937 4.697690 4.577413 29 C 4.599148 5.104597 4.333169 5.071150 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084383 2.547410 3.131200 3.707737 32 H 3.120547 4.448940 5.126399 6.639662 7.570831 33 H 1.077347 2.826905 3.682252 4.707017 5.885203 34 H 4.664422 2.621648 1.920091 2.500076 3.033643 35 H 4.646702 2.757427 2.158268 1.090012 2.154976 36 H 7.928170 5.584984 5.825536 4.937372 5.690481 37 H 8.663936 6.452985 6.799771 6.301024 7.018441 38 H 10.278363 8.231752 8.528923 8.252390 8.813450 39 H 9.030798 7.163030 6.898075 7.032287 7.137687 40 H 7.144231 5.017017 4.583700 4.572021 4.725222 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422490 6.151551 5.412470 6.114833 6.040428 43 H 4.452461 5.044190 4.676144 5.091803 5.453726 44 H 2.650114 1.086790 2.180973 2.666815 4.136521 45 H 3.277788 1.087552 2.157062 2.841493 4.207090 46 H 6.166500 4.169161 2.767312 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236032 2.803504 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743219 27 C 4.831427 7.193721 6.540889 10.560147 7.378070 28 C 6.074134 8.471121 7.884684 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921323 9.526841 30 C 5.825330 8.127926 7.909870 12.698407 9.050878 31 C 4.495996 6.775065 6.558802 11.439569 7.717105 32 H 7.044161 8.467641 7.696358 10.057640 7.993656 33 H 5.482363 7.202612 7.028132 11.452185 8.019008 34 H 2.496700 4.242055 3.231402 7.103544 3.825671 35 H 2.116862 4.256751 4.325283 9.776741 5.690561 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755210 4.025695 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968888 9.583964 13.944746 10.595663 43 H 6.468629 8.673092 8.597227 13.567633 9.808979 44 H 3.048893 4.665104 4.601951 9.545451 5.747025 45 H 2.623880 3.921965 3.447467 7.860585 4.309536 46 H 2.745579 4.788897 4.146481 8.476569 5.019919 47 H 2.700007 4.528849 4.396402 9.376460 5.559554 48 H 3.427346 5.714999 5.377456 10.154006 6.477989 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012767 9.055335 9.014342 7.910072 6.698303 27 C 8.711418 9.628090 9.391615 8.171439 7.077116 28 C 10.088301 11.009969 10.756328 9.517858 8.443362 29 C 10.818253 11.836989 11.712193 10.533798 9.381854 30 C 10.271382 11.383822 11.419651 10.339553 9.106186 31 C 8.914017 10.045511 10.136034 9.105281 7.844626 32 H 8.885801 9.449491 9.195000 8.331443 7.694837 33 H 8.971367 10.023937 10.224408 9.401956 8.275191 34 H 5.160344 6.037530 5.860443 4.727910 3.549574 35 H 6.797829 8.060858 8.379135 7.515106 6.143217 36 H 2.914581 4.237210 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296113 9.100725 8.731260 7.454515 6.457860 42 H 11.893291 12.903481 12.753143 11.555296 10.422632 43 H 10.977762 12.140532 12.261850 11.232151 9.968874 44 H 6.694134 7.868462 8.214049 7.466097 6.219124 45 H 5.285863 6.338286 6.570772 5.815850 4.650922 46 H 6.373843 7.347604 7.216186 6.057990 4.837734 47 H 6.757790 7.899576 8.039801 7.069634 5.768711 48 H 7.786298 8.873258 8.855646 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174327 5.768831 6.330426 6.324703 33 H 3.350745 4.241768 4.665103 4.385981 3.517366 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936682 4.874413 4.944205 4.032100 36 H 7.235579 8.262396 9.532876 9.935544 9.105921 37 H 8.310914 9.147162 10.505855 11.120007 10.450223 38 H 10.030575 10.650324 12.032891 12.827334 12.325725 39 H 8.136503 8.216115 9.515012 10.625656 10.571212 40 H 5.880858 6.139361 7.486948 8.480738 8.301536 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359574 3.615950 4.721688 5.487573 5.324604 47 H 3.997808 4.616199 5.527933 5.915377 5.449040 48 H 2.664452 3.042312 3.799654 4.217371 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771055 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335162 5.210196 0.000000 35 H 2.797452 7.017055 4.408723 3.506186 0.000000 36 H 7.756711 9.312471 8.044107 5.277441 5.197339 37 H 9.075157 9.309776 9.028980 5.700655 6.818898 38 H 10.973164 10.250779 10.820469 7.063409 8.932383 39 H 9.408847 8.362945 9.784398 4.992151 8.045142 40 H 7.096869 7.194316 7.758594 2.737979 5.590531 41 H 3.357738 5.078013 4.935921 3.150639 4.414764 42 H 3.376615 7.020082 5.159061 6.903257 5.942121 43 H 2.128750 7.008743 3.760241 6.533407 4.522529 44 H 2.962870 5.150192 2.558232 3.528479 2.456107 45 H 4.131931 4.666073 3.717798 2.380894 3.252349 46 H 4.351820 7.433069 6.367169 2.574650 3.053682 47 H 4.501206 8.585470 6.689742 3.864959 2.512793 48 H 3.200029 7.614891 5.754167 3.670503 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843681 10.146951 7.394894 5.468644 42 H 10.990615 12.198390 13.898507 11.608715 9.502229 43 H 9.597980 11.071216 13.048300 11.517969 9.210519 44 H 5.527599 6.687986 8.667988 8.014716 5.811938 45 H 4.821163 5.458659 7.180084 6.351130 4.310371 46 H 5.805917 6.817168 8.371362 6.278912 3.955886 47 H 5.431201 6.953954 8.829562 7.477550 5.104162 48 H 6.719108 8.079161 9.864361 7.988263 5.618640 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380066 6.439971 6.187655 4.649093 4.322115 47 H 4.729274 6.819610 6.074924 4.773346 4.901182 48 H 3.322466 5.107260 4.707025 4.427717 4.772075 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675590193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277303961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= -0.000000 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000015 0.000020 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3146 1762. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 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 -0.000000351 0.000001393 -0.000000121 2 9 0.000001282 0.000001706 0.000000645 3 9 0.000000337 0.000000367 0.000000217 4 8 -0.000000118 -0.000000217 -0.000000045 5 7 0.000001636 -0.000000425 0.000000757 6 7 0.000001257 -0.000000966 0.000000554 7 7 0.000002470 -0.000000622 0.000001111 8 7 -0.000000746 0.000000170 -0.000000238 9 7 -0.000002474 -0.000003352 -0.000001199 10 6 0.000001894 -0.000001313 0.000000946 11 6 0.000001944 -0.000000058 0.000000991 12 6 0.000000983 0.000000259 0.000000455 13 6 0.000000351 0.000000391 0.000000199 14 6 -0.000000108 0.000001116 -0.000000103 15 6 -0.000000797 0.000001294 -0.000000378 16 6 -0.000000171 0.000000759 -0.000000087 17 6 -0.000000561 0.000000742 -0.000000206 18 6 -0.000000737 0.000000061 -0.000000606 19 6 -0.000001913 -0.000002893 -0.000000782 20 6 -0.000001161 -0.000000642 -0.000000500 21 6 -0.000001219 -0.000000933 -0.000000541 22 6 -0.000001598 -0.000001505 -0.000000685 23 6 -0.000001867 -0.000002023 -0.000000902 24 6 -0.000001738 -0.000001875 -0.000000914 25 6 -0.000001386 -0.000001094 -0.000000703 26 6 0.000000623 0.000000701 0.000000308 27 6 0.000000389 0.000000411 0.000000125 28 6 0.000000627 0.000000668 0.000000252 29 6 0.000001096 0.000001270 0.000000529 30 6 0.000001338 0.000001636 0.000000550 31 6 0.000001067 0.000001363 0.000000479 32 1 0.000001989 -0.000001836 0.000000944 33 1 0.000002232 0.000000550 0.000001047 34 1 -0.000000338 -0.000000303 -0.000000162 35 1 0.000000247 0.000001674 0.000000119 36 1 -0.000000698 0.000000767 -0.000000315 37 1 -0.000000958 -0.000000511 -0.000000453 38 1 -0.000001537 -0.000001730 -0.000000699 39 1 -0.000001948 -0.000002278 -0.000000928 40 1 -0.000001396 -0.000001034 -0.000000636 41 1 -0.000000013 -0.000000073 0.000000011 42 1 0.000001256 0.000001492 0.000000598 43 1 0.000001682 0.000002116 0.000000798 44 1 0.000001205 0.000000723 0.000000557 45 1 0.000000714 -0.000000111 0.000000339 46 1 -0.000001095 0.000000834 -0.000000537 47 1 -0.000001067 0.000001771 -0.000000493 48 1 -0.000000624 0.000001559 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 RMS 0.000001114 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 0.000000039 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= -4.91D-11 DEPred=-3.48D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00196 0.00281 0.00356 0.00686 Eigenvalues --- 0.00858 0.01128 0.01327 0.01690 0.01732 Eigenvalues --- 0.01832 0.01864 0.01931 0.02112 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02225 0.02232 Eigenvalues --- 0.02244 0.02256 0.02264 0.02269 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02413 Eigenvalues --- 0.02517 0.02618 0.02893 0.03746 0.04572 Eigenvalues --- 0.04905 0.05021 0.05367 0.05455 0.05601 Eigenvalues --- 0.05701 0.05984 0.06466 0.06735 0.07270 Eigenvalues --- 0.07574 0.08184 0.08296 0.09537 0.12785 Eigenvalues --- 0.15025 0.15618 0.15770 0.15919 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16058 0.16252 0.16698 0.17159 Eigenvalues --- 0.19085 0.19557 0.20761 0.22041 0.22165 Eigenvalues --- 0.22766 0.22868 0.23010 0.23727 0.24118 Eigenvalues --- 0.24328 0.24601 0.24843 0.24996 0.25000 Eigenvalues --- 0.25390 0.25619 0.25928 0.26073 0.27463 Eigenvalues --- 0.29554 0.29759 0.30407 0.30975 0.32257 Eigenvalues --- 0.33547 0.34532 0.34678 0.34992 0.35036 Eigenvalues --- 0.35108 0.35192 0.35406 0.35843 0.35950 Eigenvalues --- 0.35991 0.36009 0.36020 0.36037 0.36186 Eigenvalues --- 0.36449 0.36462 0.36547 0.37176 0.38374 Eigenvalues --- 0.39100 0.40900 0.41606 0.42446 0.42905 Eigenvalues --- 0.43382 0.44132 0.46104 0.46229 0.47074 Eigenvalues --- 0.47264 0.47603 0.47980 0.48193 0.48329 Eigenvalues --- 0.48817 0.50256 0.51004 0.52482 0.52809 Eigenvalues --- 0.53126 0.53820 0.54755 0.56051 0.60924 Eigenvalues --- 0.64107 0.69184 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.51633580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72260 0.27740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 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-0.00000 0.00062 D98 -3.13372 0.00000 -0.00000 0.00000 0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.725960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900715 8.092313 6.695103 2 9 0 -1.721949 11.017700 3.033563 3 9 0 2.311692 9.208280 -0.085580 4 8 0 1.182238 8.320722 4.471595 5 7 0 1.081370 11.279543 4.988723 6 7 0 2.355789 11.068408 5.374952 7 7 0 2.181667 13.006248 4.224076 8 7 0 -0.474760 7.323553 6.509812 9 7 0 3.565046 4.010504 12.040675 10 6 0 2.971504 12.130645 4.894050 11 6 0 0.999551 12.431921 4.301569 12 6 0 0.044964 10.310225 5.235651 13 6 0 0.064277 9.133275 4.230945 14 6 0 -1.252576 8.310138 4.388833 15 6 0 -1.247071 7.079945 3.480827 16 6 0 -1.420924 7.886521 5.817140 17 6 0 -2.169432 7.369989 8.065347 18 6 0 -0.874230 7.027275 7.792970 19 6 0 2.814054 4.523548 11.322365 20 6 0 0.071307 6.388395 8.713540 21 6 0 -0.192544 6.308622 10.084394 22 6 0 0.700500 5.696712 10.942111 23 6 0 1.887077 5.154630 10.438770 24 6 0 2.164366 5.234338 9.071825 25 6 0 1.261864 5.845922 8.221755 26 6 0 0.183832 9.635115 2.804465 27 6 0 1.217024 9.191708 1.985637 28 6 0 1.306617 9.651810 0.684949 29 6 0 0.400640 10.547849 0.149009 30 6 0 -0.631535 11.001396 0.958241 31 6 0 -0.717791 10.539224 2.255855 32 1 0 4.028126 12.282188 5.038544 33 1 0 0.071150 12.800432 3.897904 34 1 0 1.026358 7.880760 5.322894 35 1 0 -2.084112 8.960740 4.117923 36 1 0 -2.727421 7.222490 8.973535 37 1 0 -1.096382 6.741466 10.489476 38 1 0 0.491449 5.641167 12.000466 39 1 0 3.081874 4.815631 8.684639 40 1 0 1.469388 5.902950 7.163662 41 1 0 1.944199 8.496031 2.372381 42 1 0 0.507752 10.882994 -0.871667 43 1 0 -1.364385 11.708298 0.598521 44 1 0 -0.909886 10.827896 5.198367 45 1 0 0.190823 9.913842 6.237837 46 1 0 -0.389447 6.452570 3.715224 47 1 0 -2.156657 6.498613 3.621135 48 1 0 -1.184039 7.378471 2.435946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654747 4.216151 4.778208 0.000000 5 N 5.378398 3.427800 5.617150 3.005364 0.000000 6 N 6.183104 4.702405 5.768832 3.121386 1.348293 7 N 7.488881 4.539809 5.745833 4.797320 2.185601 8 N 2.551585 5.223649 7.403762 2.809683 4.514987 9 N 9.329651 12.577010 13.252692 9.030323 10.427732 10 C 7.350841 5.169967 5.811393 4.230301 2.075077 11 C 6.306606 3.318799 5.600058 4.118766 1.344191 12 C 3.965621 2.910617 5.887940 2.415635 1.440378 13 C 3.993352 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753798 3.991424 5.469356 2.902188 5.033091 16 C 1.732903 4.200380 7.107853 2.962343 4.296550 17 C 1.712920 6.230961 9.481423 5.005261 5.942889 18 C 2.538949 6.268498 8.773736 4.115046 5.456185 19 C 8.173507 11.465320 12.342620 8.000900 9.421288 20 C 3.976222 7.543763 9.507659 4.791884 6.230394 21 C 4.690740 8.615608 10.867731 6.118993 7.231788 22 C 6.061744 9.834953 11.684905 6.998934 8.170427 23 C 6.750406 10.111268 11.286023 6.791768 8.238126 24 C 6.282665 9.220158 9.983586 5.626052 7.374896 25 C 4.970312 7.909978 9.023270 4.493849 6.325291 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606813 29 C 7.731749 3.612035 2.345548 4.925012 4.941822 30 C 6.820815 2.344404 3.601030 4.776970 4.388188 31 C 5.519008 1.357241 4.053578 3.666246 3.354641 32 H 8.264870 6.219505 6.217049 4.910572 3.113061 33 H 6.230785 2.672157 5.813065 4.650961 2.126861 34 H 4.165286 4.757586 5.715417 0.970864 3.415615 35 H 2.839518 2.353313 6.087184 3.347201 4.019380 36 H 2.444969 7.120242 10.554789 6.062921 6.844361 37 H 4.413352 8.617897 11.381211 6.625787 7.456207 38 H 6.757350 10.686982 12.732246 8.021291 9.016863 39 H 7.105369 9.668352 9.838968 5.800347 7.709991 40 H 4.910261 7.307736 8.011628 3.629780 5.812802 41 H 6.505544 4.498513 2.585328 2.240093 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901734 43 H 7.252860 2.556211 4.497958 5.741225 5.043751 44 H 3.699599 2.319881 6.397017 3.345311 2.052568 45 H 3.617274 3.891602 6.706825 2.576925 2.053898 46 H 4.227872 4.804231 5.416290 2.555833 5.204303 47 H 3.541579 4.577812 6.406885 3.897639 5.934004 48 H 4.647253 3.726993 4.682567 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829478 6.676393 0.000000 9 N 9.783056 11.997349 7.608336 0.000000 10 C 1.318605 1.356241 6.131521 10.833431 0.000000 11 C 2.202429 1.316532 5.757200 11.721595 2.080961 12 C 2.436013 3.585712 3.288435 9.918962 3.463417 13 C 3.210065 4.413990 2.959542 9.974470 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698785 6.886925 3.135372 10.288291 6.730761 16 C 4.958174 6.459731 1.300751 8.866555 6.177224 17 C 6.433829 8.090417 2.300817 7.744263 7.690916 18 C 5.710569 7.604186 1.376173 6.844785 7.016965 19 C 8.855333 11.078891 6.466606 1.158954 9.960720 20 C 6.186078 8.270725 2.455428 5.378700 7.481516 21 C 7.164385 9.210776 3.726576 4.819530 8.417055 22 C 7.911281 10.037688 4.865504 3.500824 9.117675 23 C 7.799662 10.017840 5.071412 2.586640 8.976897 24 C 6.909406 9.159889 4.230096 3.503391 8.103352 25 C 6.047754 8.252136 2.851316 4.822609 7.313975 26 C 3.657749 4.167875 4.416634 11.330333 4.285458 27 C 4.038098 4.526793 5.178831 11.552570 4.491594 28 C 5.010353 4.954128 6.520975 12.879338 5.160717 29 C 5.603933 5.081531 7.184860 13.934205 5.624056 30 C 5.332534 4.753863 6.661159 13.758786 5.454144 31 C 4.410860 4.285668 5.338141 12.518369 4.806619 32 H 2.093596 2.144069 6.857745 10.847352 1.077169 33 H 3.225082 2.145468 6.092314 12.480981 3.138945 34 H 3.454157 5.367753 1.993140 8.157965 4.693509 35 H 5.072978 5.879989 3.315347 10.917318 6.017468 36 H 7.319830 8.950328 3.339854 7.701905 8.556280 37 H 7.536463 9.447134 4.069763 5.620791 8.769250 38 H 8.765167 10.843132 5.823338 3.479609 9.938066 39 H 7.111853 9.369803 4.865099 3.484919 8.239549 40 H 5.537793 7.720450 2.495064 5.635459 6.796446 41 H 3.975168 4.881314 4.934005 10.780678 4.541431 42 H 6.516890 5.768604 8.253555 14.943451 6.392980 43 H 6.087975 5.234865 7.413554 14.645075 6.117996 44 H 3.279277 3.905402 3.766914 10.645141 4.105478 45 H 2.600898 4.193050 2.688228 8.939112 3.801600 46 H 5.621119 7.058346 2.928414 9.534928 6.702698 47 H 6.657407 7.844356 3.442929 10.479372 7.722573 48 H 5.897777 6.796857 4.135514 11.231555 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368083 2.891590 2.505241 1.499285 2.477731 17 C 7.059152 4.642813 4.775068 3.904006 4.685371 18 C 6.701577 4.261755 4.243119 3.657463 4.328552 19 C 10.729695 8.843165 8.893767 8.885359 9.193346 20 C 7.539982 5.241865 5.256242 4.914149 5.440372 21 C 8.506288 6.291227 6.504421 6.129368 6.731572 22 C 9.463047 7.367354 7.566670 7.320516 7.834356 23 C 9.560957 7.552879 7.595348 7.511085 7.870368 24 C 8.713055 6.706170 6.560961 6.562504 6.804662 25 C 7.668901 5.507056 5.307304 5.204428 5.503995 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988710 3.631445 2.524607 3.556886 3.573080 28 C 4.572007 4.768036 3.792937 4.697692 4.577417 29 C 4.599150 5.104596 4.333169 5.071151 5.083534 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084383 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126399 6.639663 7.570833 33 H 1.077347 2.826904 3.682255 4.707016 5.885205 34 H 4.664428 2.621649 1.920090 2.500076 3.033644 35 H 4.646698 2.757424 2.158268 1.090012 2.154976 36 H 7.928162 5.584979 5.825533 4.937371 5.690483 37 H 8.663972 6.453014 6.799787 6.301030 7.018436 38 H 10.278401 8.231778 8.528937 8.252393 8.813444 39 H 9.030794 7.163023 6.898067 7.032282 7.137684 40 H 7.144213 5.016999 4.583685 4.572015 4.725224 41 H 4.483900 3.885449 2.719273 3.784179 3.663080 42 H 5.422491 6.151550 5.412470 6.114834 6.040429 43 H 4.452459 5.044190 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666812 4.136518 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166502 4.169162 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018466 2.496353 3.709271 1.398292 22 C 5.963307 4.394558 3.763942 2.447043 2.416783 23 C 6.305994 5.195789 4.258154 1.427687 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140479 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727610 10.276225 6.743221 27 C 4.831428 7.193720 6.540889 10.560147 7.378069 28 C 6.074135 8.471121 7.884684 11.904875 8.754093 29 C 6.521386 8.909122 8.511749 12.921325 9.526841 30 C 5.825330 8.127926 7.909871 12.698411 9.050879 31 C 4.495996 6.775065 6.558803 11.439575 7.717107 32 H 7.044164 8.467642 7.696367 10.057677 7.993673 33 H 5.482360 7.202604 7.028131 11.452203 8.019013 34 H 2.496697 4.242051 3.231400 7.103546 3.825670 35 H 2.116862 4.256750 4.325283 9.776742 5.690561 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572131 2.154555 38 H 6.850716 5.055124 4.635666 2.665219 3.396874 39 H 6.158579 5.872348 4.619221 2.667327 3.396753 40 H 3.755207 4.025699 2.674450 4.583196 2.142991 41 H 4.854062 7.113353 6.283596 9.830538 6.939752 42 H 7.578838 9.968888 9.583965 13.944747 10.595664 43 H 6.468630 8.673092 8.597228 13.567638 9.808982 44 H 3.048889 4.665099 4.601952 9.545464 5.747030 45 H 2.623879 3.921962 3.447470 7.860600 4.309544 46 H 2.745581 4.788901 4.146482 8.476564 5.019918 47 H 2.700006 4.528849 4.396398 9.376449 5.559547 48 H 3.427346 5.715000 5.377456 10.154002 6.477988 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012776 9.055344 9.014345 7.910067 6.698296 27 C 8.711425 9.628095 9.391615 8.171432 7.077108 28 C 10.088307 11.009975 10.756328 9.517851 8.443354 29 C 10.818261 11.836997 11.712194 10.533792 9.381847 30 C 10.271392 11.383832 11.419654 10.339548 9.106179 31 C 8.914028 10.045522 10.136039 9.105278 7.844621 32 H 8.885839 9.449534 9.195032 8.331455 7.694840 33 H 8.971387 10.023960 10.224422 9.401957 8.275186 34 H 5.160350 6.037536 5.860444 4.727906 3.549566 35 H 6.797833 8.060861 8.379136 7.515103 6.143214 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100728 8.731258 7.454507 6.457851 42 H 11.893299 12.903489 12.753144 11.555289 10.422624 43 H 10.977773 12.140543 12.261855 11.232147 9.968869 44 H 6.694152 7.868480 8.214060 7.466096 6.219119 45 H 5.285885 6.338308 6.570785 5.815851 4.650918 46 H 6.373838 7.347599 7.216182 6.057989 4.837734 47 H 6.757777 7.899562 8.039791 7.069629 5.768709 48 H 7.786295 8.873254 8.855643 7.735891 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174321 5.768820 6.330414 6.324693 33 H 3.350752 4.241777 4.665113 4.385990 3.517373 34 H 3.182782 3.590575 4.972494 5.854398 5.615797 35 H 2.706202 3.936685 4.874416 4.944207 4.032101 36 H 7.235577 8.262395 9.532875 9.935544 9.105921 37 H 8.310930 9.147175 10.505868 11.120022 10.450240 38 H 10.030588 10.650333 12.032900 12.827346 12.325740 39 H 8.136493 8.216103 9.514999 10.625644 10.571202 40 H 5.880842 6.139345 7.486933 8.480723 8.301522 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252793 45 H 3.444674 4.433482 5.669940 6.125342 5.452813 46 H 3.359572 3.615950 4.721688 5.487571 5.324601 47 H 3.997810 4.616204 5.527939 5.915382 5.449041 48 H 2.664455 3.042320 3.799662 4.217374 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335170 5.210201 0.000000 35 H 2.797453 7.017051 4.408718 3.506185 0.000000 36 H 7.756710 9.312471 8.044095 5.277437 5.197338 37 H 9.075175 9.309825 9.029010 5.700665 6.818906 38 H 10.973179 10.250835 10.820501 7.063418 8.932388 39 H 9.408838 8.362947 9.784393 4.992143 8.045137 40 H 7.096855 7.194299 7.758576 2.737961 5.590525 41 H 3.357738 5.078008 4.935930 3.150638 4.414767 42 H 3.376615 7.020069 5.159069 6.903257 5.942123 43 H 2.128750 7.008732 3.760245 6.533407 4.522530 44 H 2.962872 5.150191 2.558229 3.528479 2.456102 45 H 4.131931 4.666075 3.717796 2.380895 3.252348 46 H 4.351816 7.433073 6.367171 2.574652 3.053682 47 H 4.501207 8.585472 6.689742 3.864958 2.512794 48 H 3.200028 7.614894 5.754170 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942075 4.287950 0.000000 40 H 4.757103 4.283378 4.941617 2.468956 0.000000 41 H 8.186646 8.843691 10.146958 7.394880 5.468628 42 H 10.990615 12.198405 13.898519 11.608703 9.502215 43 H 9.597979 11.071235 13.048316 11.517959 9.210506 44 H 5.527592 6.688013 8.668013 8.014710 5.811921 45 H 4.821158 5.458691 7.180113 6.351124 4.310352 46 H 5.805922 6.817163 8.371355 6.278911 3.955891 47 H 5.431202 6.953939 8.829545 7.477547 5.104167 48 H 6.719109 8.079159 9.864357 7.988262 5.618642 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233623 4.705345 0.000000 45 H 4.475072 7.182252 6.118875 1.768489 0.000000 46 H 3.380068 6.439968 6.187651 4.649091 4.322117 47 H 4.729280 6.819615 6.074925 4.773342 4.901182 48 H 3.322477 5.107264 4.707022 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703516 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673843365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275557108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000023 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3131 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2608 47. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000128 0.000001376 -0.000000134 2 9 0.000001383 0.000001672 0.000000582 3 9 0.000000431 0.000000303 0.000000112 4 8 -0.000000095 -0.000000199 -0.000000057 5 7 0.000001336 -0.000000142 0.000000624 6 7 0.000001395 -0.000001138 0.000000683 7 7 0.000002290 -0.000000742 0.000001163 8 7 -0.000000635 0.000000139 -0.000000341 9 7 -0.000002315 -0.000003372 -0.000001035 10 6 0.000001960 -0.000001164 0.000000866 11 6 0.000002131 -0.000000071 0.000000961 12 6 0.000000896 0.000000181 0.000000432 13 6 0.000000282 0.000000483 0.000000058 14 6 -0.000000116 0.000001122 -0.000000018 15 6 -0.000000771 0.000001384 -0.000000343 16 6 -0.000000459 0.000000919 -0.000000307 17 6 -0.000000643 0.000000610 -0.000000346 18 6 -0.000000804 0.000000041 -0.000000101 19 6 -0.000002330 -0.000002671 -0.000001199 20 6 -0.000001109 -0.000000702 -0.000000531 21 6 -0.000001168 -0.000000869 -0.000000638 22 6 -0.000001429 -0.000001603 -0.000000732 23 6 -0.000001731 -0.000002101 -0.000000800 24 6 -0.000001769 -0.000001883 -0.000000742 25 6 -0.000001487 -0.000001185 -0.000000593 26 6 0.000000553 0.000000805 0.000000236 27 6 0.000000307 0.000000392 0.000000240 28 6 0.000000578 0.000000683 0.000000342 29 6 0.000001062 0.000001326 0.000000471 30 6 0.000001291 0.000001625 0.000000721 31 6 0.000001110 0.000001347 0.000000539 32 1 0.000001991 -0.000001861 0.000000942 33 1 0.000002336 0.000000493 0.000001091 34 1 -0.000000315 -0.000000363 -0.000000145 35 1 0.000000260 0.000001598 0.000000107 36 1 -0.000000671 0.000000752 -0.000000347 37 1 -0.000000938 -0.000000482 -0.000000435 38 1 -0.000001527 -0.000001693 -0.000000722 39 1 -0.000001988 -0.000002249 -0.000000912 40 1 -0.000001383 -0.000001025 -0.000000676 41 1 -0.000000005 -0.000000094 -0.000000022 42 1 0.000001262 0.000001490 0.000000572 43 1 0.000001705 0.000002109 0.000000789 44 1 0.000001244 0.000000721 0.000000571 45 1 0.000000761 -0.000000119 0.000000373 46 1 -0.000001080 0.000000815 -0.000000512 47 1 -0.000001061 0.000001777 -0.000000512 48 1 -0.000000602 0.000001564 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001114 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 0.000000038 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= -4.55D-13 DEPred=-8.73D-12 R= 5.21D-02 Trust test= 5.21D-02 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00199 0.00280 0.00353 0.00686 Eigenvalues --- 0.00861 0.01129 0.01333 0.01690 0.01734 Eigenvalues --- 0.01830 0.01868 0.01932 0.02113 0.02124 Eigenvalues --- 0.02182 0.02191 0.02219 0.02229 0.02232 Eigenvalues --- 0.02243 0.02256 0.02264 0.02269 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02421 Eigenvalues --- 0.02516 0.02617 0.02893 0.03745 0.04570 Eigenvalues --- 0.04893 0.05011 0.05370 0.05449 0.05600 Eigenvalues --- 0.05701 0.05986 0.06464 0.06732 0.07239 Eigenvalues --- 0.07567 0.08180 0.08294 0.09539 0.12785 Eigenvalues --- 0.14987 0.15614 0.15763 0.15920 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16059 0.16245 0.16697 0.17158 Eigenvalues --- 0.19085 0.19560 0.20787 0.22040 0.22161 Eigenvalues --- 0.22768 0.22869 0.23011 0.23732 0.24137 Eigenvalues --- 0.24339 0.24601 0.24862 0.24993 0.25000 Eigenvalues --- 0.25384 0.25603 0.25932 0.26068 0.27453 Eigenvalues --- 0.29555 0.29757 0.30442 0.30969 0.32273 Eigenvalues --- 0.33554 0.34556 0.34676 0.34994 0.35037 Eigenvalues --- 0.35108 0.35198 0.35406 0.35844 0.35951 Eigenvalues --- 0.35990 0.36010 0.36019 0.36037 0.36188 Eigenvalues --- 0.36455 0.36461 0.36553 0.37179 0.38390 Eigenvalues --- 0.39110 0.40879 0.41547 0.42442 0.42904 Eigenvalues --- 0.43393 0.44137 0.46118 0.46325 0.47078 Eigenvalues --- 0.47265 0.47604 0.47979 0.48201 0.48328 Eigenvalues --- 0.48824 0.50220 0.51085 0.52507 0.52796 Eigenvalues --- 0.53116 0.53809 0.54748 0.56054 0.60911 Eigenvalues --- 0.64054 0.69190 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.96075167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63230488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 0.00000 0.00000 -0.00000 -0.00000 1.20418 D6 -0.89367 -0.00000 0.00000 -0.00001 -0.00001 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00001 -0.00001 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 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3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12052 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.896496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092285 6.695089 2 9 0 -1.721947 11.017705 3.033573 3 9 0 2.311686 9.208289 -0.085584 4 8 0 1.182236 8.320714 4.471589 5 7 0 1.081373 11.279531 4.988732 6 7 0 2.355791 11.068392 5.374961 7 7 0 2.181676 13.006237 4.224092 8 7 0 -0.474762 7.323547 6.509805 9 7 0 3.565058 4.010546 12.040687 10 6 0 2.971510 12.130629 4.894064 11 6 0 0.999559 12.431912 4.301582 12 6 0 0.044965 10.310214 5.235655 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252579 8.310134 4.388827 15 6 0 -1.247074 7.079945 3.480814 16 6 0 -1.420928 7.886509 5.817132 17 6 0 -2.169441 7.369963 8.065334 18 6 0 -0.874235 7.027263 7.792962 19 6 0 2.814062 4.523579 11.322372 20 6 0 0.071305 6.388393 8.713535 21 6 0 -0.192534 6.308650 10.084393 22 6 0 0.700513 5.696750 10.942114 23 6 0 1.887082 5.154649 10.438773 24 6 0 2.164358 5.234328 9.071825 25 6 0 1.261854 5.845902 8.221750 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217020 9.191711 1.985635 28 6 0 1.306613 9.651819 0.684948 29 6 0 0.400638 10.547863 0.149014 30 6 0 -0.631535 11.001409 0.958250 31 6 0 -0.717790 10.539231 2.255862 32 1 0 4.028132 12.282168 5.038559 33 1 0 0.071158 12.800427 3.897917 34 1 0 1.026357 7.880751 5.322888 35 1 0 -2.084113 8.960738 4.117920 36 1 0 -2.727432 7.222455 8.973519 37 1 0 -1.096364 6.741513 10.489474 38 1 0 0.491472 5.641229 12.000473 39 1 0 3.081860 4.815606 8.684639 40 1 0 1.469369 5.902908 7.163654 41 1 0 1.944194 8.496029 2.372373 42 1 0 0.507750 10.883013 -0.871660 43 1 0 -1.364383 11.708315 0.598534 44 1 0 -0.909884 10.827889 5.198374 45 1 0 0.190824 9.913827 6.237839 46 1 0 -0.389450 6.452569 3.715207 47 1 0 -2.156661 6.498613 3.621120 48 1 0 -1.184043 7.378477 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378410 3.427799 5.617152 3.005363 0.000000 6 N 6.183115 4.702405 5.768837 3.121385 1.348293 7 N 7.488895 4.539809 5.745835 4.797317 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514979 9 N 9.329649 12.576995 13.252695 9.030318 10.427699 10 C 7.350854 5.169968 5.811397 4.230300 2.075077 11 C 6.306619 3.318798 5.600058 4.118764 1.344191 12 C 3.965633 2.910616 5.887941 2.415635 1.440378 13 C 3.993356 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753792 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296551 17 C 1.712921 6.230962 9.481424 5.005264 5.942894 18 C 2.538949 6.268495 8.773737 4.115047 5.456179 19 C 8.173506 11.465306 12.342624 8.000895 9.421258 20 C 3.976221 7.543756 9.507661 4.791883 6.230380 21 C 4.690739 8.615588 10.867725 6.118984 7.231753 22 C 6.061743 9.834932 11.684901 6.998925 8.170389 23 C 6.750405 10.111256 11.286026 6.791765 8.238100 24 C 6.282664 9.220157 9.983597 5.626057 7.374889 25 C 4.970311 7.909981 9.023281 4.493857 6.325291 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634352 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776969 4.388188 31 C 5.519011 1.357241 4.053578 3.666246 3.354641 32 H 8.264882 6.219506 6.217055 4.910570 3.113062 33 H 6.230799 2.672156 5.813063 4.650959 2.126861 34 H 4.165292 4.757586 5.715417 0.970864 3.415610 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120244 10.554790 6.062924 6.844369 37 H 4.413351 8.617868 11.381197 6.625771 7.456160 38 H 6.757349 10.686955 12.732237 8.021277 9.016814 39 H 7.105368 9.668357 9.838986 5.800357 7.709993 40 H 4.910259 7.307750 8.011647 3.629800 5.812822 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901734 43 H 7.252862 2.556210 4.497958 5.741225 5.043751 44 H 3.699612 2.319879 6.397017 3.345311 2.052568 45 H 3.617287 3.891601 6.706826 2.576926 2.053897 46 H 4.227867 4.804231 5.416285 2.555832 5.204301 47 H 3.541569 4.577814 6.406881 3.897638 5.934005 48 H 4.647247 3.726994 4.682563 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676385 0.000000 9 N 9.783017 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833387 0.000000 11 C 2.202429 1.316532 5.757193 11.721558 2.080961 12 C 2.436013 3.585712 3.288428 9.918938 3.463417 13 C 3.210065 4.413990 2.959539 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886924 3.135378 10.288306 6.730760 16 C 4.958175 6.459732 1.300751 8.866554 6.177225 17 C 6.433833 8.090422 2.300817 7.744262 7.690921 18 C 5.710562 7.604180 1.376174 6.844784 7.016958 19 C 8.855297 11.078852 6.466605 1.158954 9.960680 20 C 6.186061 8.270709 2.455428 5.378699 7.481499 21 C 7.164346 9.210736 3.726573 4.819529 8.417014 22 C 7.911237 10.037642 4.865501 3.500823 9.117627 23 C 7.799631 10.017808 5.071411 2.586639 8.976863 24 C 6.909396 9.159878 4.230099 3.503390 8.103341 25 C 6.047753 8.252135 2.851320 4.822609 7.313974 26 C 3.657750 4.167875 4.416633 11.330326 4.285459 27 C 4.038101 4.526794 5.178831 11.552568 4.491596 28 C 5.010356 4.954129 6.520974 12.879337 5.160721 29 C 5.603935 5.081531 7.184860 13.934201 5.624058 30 C 5.332536 4.753864 6.661157 13.758778 5.454146 31 C 4.410861 4.285669 5.338138 12.518359 4.806620 32 H 2.093596 2.144069 6.857737 10.847302 1.077169 33 H 3.225081 2.145468 6.092307 12.480947 3.138945 34 H 3.454151 5.367748 1.993141 8.157960 4.693503 35 H 5.072978 5.879991 3.315347 10.917315 6.017469 36 H 7.319836 8.950336 3.339854 7.701902 8.556287 37 H 7.536412 9.447080 4.069757 5.620791 8.769195 38 H 8.765112 10.843072 5.823335 3.479609 9.938005 39 H 7.111854 9.369804 4.865103 3.484919 8.239550 40 H 5.537814 7.720471 2.495071 5.635459 6.796467 41 H 3.975172 4.881315 4.934005 10.780679 4.541433 42 H 6.516893 5.768605 8.253555 14.943448 6.392983 43 H 6.087976 5.234865 7.413552 14.645064 6.117998 44 H 3.279277 3.905402 3.766908 10.645117 4.105478 45 H 2.600897 4.193050 2.688219 8.939085 3.801599 46 H 5.621116 7.058343 2.928422 9.534947 6.702695 47 H 6.657407 7.844356 3.442935 10.479392 7.722573 48 H 5.897777 6.796856 4.135519 11.231571 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059158 4.642817 4.775070 3.904006 4.685370 18 C 6.701572 4.261750 4.243118 3.657464 4.328557 19 C 10.729662 8.843143 8.893758 8.885360 9.193360 20 C 7.539967 5.241854 5.256238 4.914149 5.440380 21 C 8.506252 6.291199 6.504407 6.129364 6.731582 22 C 9.463007 7.367325 7.566656 7.320514 7.834368 23 C 9.560929 7.552859 7.595341 7.511086 7.870381 24 C 8.713047 6.706165 6.560962 6.562508 6.804673 25 C 7.668901 5.507056 5.307309 5.204432 5.504004 26 C 3.275490 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573077 28 C 4.572007 4.768037 3.792937 4.697691 4.577414 29 C 4.599149 5.104596 4.333169 5.071151 5.083532 30 C 3.985559 4.385384 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682255 4.707017 5.885204 34 H 4.664424 2.621647 1.920091 2.500078 3.033647 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928170 5.584986 5.825536 4.937372 5.690481 37 H 8.663922 6.452975 6.799765 6.301022 7.018445 38 H 10.278348 8.231740 8.528918 8.252389 8.813457 39 H 9.030796 7.163026 6.898075 7.032289 7.137695 40 H 7.144233 5.017017 4.583701 4.572024 4.725229 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151550 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276218 6.743218 27 C 4.831428 7.193721 6.540889 10.560145 7.378069 28 C 6.074134 8.471122 7.884684 11.904874 8.754093 29 C 6.521385 8.909123 8.511749 12.921321 9.526840 30 C 5.825330 8.127927 7.909869 12.698403 9.050876 31 C 4.495996 6.775065 6.558801 11.439565 7.717103 32 H 7.044164 8.467646 7.696361 10.057633 7.993655 33 H 5.482362 7.202610 7.028127 11.452173 8.019000 34 H 2.496701 4.242056 3.231402 7.103541 3.825669 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968888 9.583964 13.944745 10.595663 43 H 6.468629 8.673092 8.597226 13.567629 9.808977 44 H 3.048891 4.665104 4.601947 9.545441 5.747018 45 H 2.623882 3.921968 3.447464 7.860575 4.309530 46 H 2.745581 4.788901 4.146489 8.476582 5.019930 47 H 2.700005 4.528847 4.396402 9.376467 5.559557 48 H 3.427346 5.714999 5.377459 10.154016 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012763 9.055331 9.014339 7.910071 6.698303 27 C 8.711416 9.628087 9.391614 8.171439 7.077117 28 C 10.088299 11.009967 10.756327 9.517859 8.443364 29 C 10.818250 11.836986 11.712191 10.533799 9.381855 30 C 10.271377 11.383817 11.419648 10.339552 9.106185 31 C 8.914012 10.045506 10.136031 9.105280 7.844626 32 H 8.885797 9.449484 9.194995 8.331443 7.694838 33 H 8.971354 10.023923 10.224397 9.401950 8.275186 34 H 5.160342 6.037528 5.860440 4.727909 3.549574 35 H 6.797826 8.060856 8.379134 7.515106 6.143218 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296112 9.100723 8.731259 7.454516 6.457861 42 H 11.893288 12.903478 12.753142 11.555297 10.422633 43 H 10.977757 12.140526 12.261846 11.232150 9.968874 44 H 6.694124 7.868451 8.214040 7.466090 6.219119 45 H 5.285853 6.338275 6.570762 5.815843 4.650917 46 H 6.373854 7.347616 7.216199 6.058003 4.837745 47 H 6.757794 7.899581 8.039807 7.069640 5.768715 48 H 7.786304 8.873266 8.855656 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174324 5.768824 6.330417 6.324695 33 H 3.350750 4.241775 4.665110 4.385986 3.517370 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235579 8.262397 9.532876 9.935545 9.105922 37 H 8.310909 9.147159 10.505851 11.120002 10.450216 38 H 10.030570 10.650320 12.032887 12.827329 12.325719 39 H 8.136504 8.216117 9.515014 10.625658 10.571213 40 H 5.880860 6.139364 7.486952 8.480741 8.301539 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452812 46 H 3.359570 3.615946 4.721684 5.487568 5.324599 47 H 3.997810 4.616201 5.527936 5.915381 5.449042 48 H 2.664454 3.042317 3.799659 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335164 5.210198 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756712 9.312478 8.044104 5.277442 5.197339 37 H 9.075151 9.309769 9.028963 5.700652 6.818894 38 H 10.973157 10.250770 10.820452 7.063406 8.932380 39 H 9.408846 8.362947 9.784395 4.992151 8.045143 40 H 7.096871 7.194321 7.758595 2.737981 5.590533 41 H 3.357738 5.078011 4.935928 3.150639 4.414764 42 H 3.376615 7.020073 5.159066 6.903257 5.942122 43 H 2.128750 7.008734 3.760242 6.533407 4.522529 44 H 2.962870 5.150192 2.558230 3.528478 2.456104 45 H 4.131930 4.666074 3.717797 2.380893 3.252349 46 H 4.351815 7.433069 6.367169 2.574655 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512795 48 H 3.200028 7.614894 5.754169 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843679 10.146949 7.394896 5.468647 42 H 10.990616 12.198385 13.898502 11.608717 9.502233 43 H 9.597980 11.071209 13.048293 11.517969 9.210521 44 H 5.527599 6.687974 8.667975 8.014711 5.811936 45 H 4.821166 5.458648 7.180072 6.351124 4.310369 46 H 5.805922 6.817177 8.371375 6.278924 3.955897 47 H 5.431198 6.953957 8.829568 7.477555 5.104165 48 H 6.719107 8.079165 9.864368 7.988275 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439966 6.187650 4.649091 4.322116 47 H 4.729276 6.819613 6.074927 4.773344 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677060237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278773998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000038 -0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3190 2681. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000330 0.000001444 -0.000000094 2 9 0.000001277 0.000001718 0.000000646 3 9 0.000000343 0.000000351 0.000000208 4 8 -0.000000096 -0.000000210 -0.000000034 5 7 0.000001525 -0.000000298 0.000000698 6 7 0.000001330 -0.000001021 0.000000622 7 7 0.000002445 -0.000000619 0.000001059 8 7 -0.000000654 0.000000230 -0.000000339 9 7 -0.000002429 -0.000003354 -0.000001151 10 6 0.000001891 -0.000001306 0.000000954 11 6 0.000002036 -0.000000091 0.000001007 12 6 0.000000955 0.000000181 0.000000468 13 6 0.000000339 0.000000441 0.000000228 14 6 -0.000000156 0.000001025 -0.000000070 15 6 -0.000000754 0.000001327 -0.000000388 16 6 -0.000000149 0.000000802 0.000000006 17 6 -0.000000638 0.000000764 -0.000000265 18 6 -0.000000772 0.000000058 -0.000000611 19 6 -0.000002239 -0.000002689 -0.000001092 20 6 -0.000001142 -0.000000662 -0.000000571 21 6 -0.000001171 -0.000000899 -0.000000410 22 6 -0.000001385 -0.000001649 -0.000000731 23 6 -0.000001762 -0.000002092 -0.000000793 24 6 -0.000001732 -0.000001860 -0.000000665 25 6 -0.000001303 -0.000001217 -0.000000715 26 6 0.000000627 0.000000687 0.000000323 27 6 0.000000419 0.000000402 0.000000098 28 6 0.000000578 0.000000699 0.000000269 29 6 0.000001106 0.000001252 0.000000522 30 6 0.000001349 0.000001646 0.000000530 31 6 0.000001038 0.000001375 0.000000471 32 1 0.000001997 -0.000001846 0.000000943 33 1 0.000002232 0.000000557 0.000001052 34 1 -0.000000371 -0.000000312 -0.000000171 35 1 0.000000220 0.000001623 0.000000108 36 1 -0.000000737 0.000000737 -0.000000293 37 1 -0.000000998 -0.000000526 -0.000000458 38 1 -0.000001570 -0.000001736 -0.000000774 39 1 -0.000002000 -0.000002229 -0.000000931 40 1 -0.000001399 -0.000001005 -0.000000641 41 1 -0.000000014 -0.000000070 0.000000001 42 1 0.000001253 0.000001485 0.000000610 43 1 0.000001688 0.000002114 0.000000794 44 1 0.000001203 0.000000742 0.000000583 45 1 0.000000724 -0.000000119 0.000000325 46 1 -0.000001102 0.000000817 -0.000000520 47 1 -0.000001069 0.000001783 -0.000000513 48 1 -0.000000601 0.000001549 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 Search for a local minimum. Step number 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= 4.09D-12 DEPred=-5.90D-12 R=-6.94D-01 Trust test=-6.94D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00185 0.00286 0.00357 0.00687 Eigenvalues --- 0.00860 0.01129 0.01331 0.01691 0.01738 Eigenvalues --- 0.01831 0.01868 0.01933 0.02113 0.02124 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02232 Eigenvalues --- 0.02245 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02418 Eigenvalues --- 0.02518 0.02619 0.02895 0.03747 0.04570 Eigenvalues --- 0.04925 0.05020 0.05371 0.05460 0.05600 Eigenvalues --- 0.05701 0.05984 0.06472 0.06738 0.07242 Eigenvalues --- 0.07575 0.08184 0.08308 0.09539 0.12785 Eigenvalues --- 0.15017 0.15616 0.15765 0.15919 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16060 0.16238 0.16696 0.17150 Eigenvalues --- 0.19083 0.19564 0.20807 0.22040 0.22194 Eigenvalues --- 0.22758 0.22885 0.22999 0.23735 0.24136 Eigenvalues --- 0.24346 0.24601 0.24853 0.24995 0.25001 Eigenvalues --- 0.25392 0.25627 0.25933 0.26069 0.27471 Eigenvalues --- 0.29565 0.29757 0.30440 0.30981 0.32263 Eigenvalues --- 0.33557 0.34563 0.34684 0.34994 0.35037 Eigenvalues --- 0.35108 0.35194 0.35408 0.35845 0.35951 Eigenvalues --- 0.35991 0.36008 0.36019 0.36040 0.36188 Eigenvalues --- 0.36451 0.36462 0.36554 0.37177 0.38401 Eigenvalues --- 0.39128 0.40901 0.41489 0.42415 0.42908 Eigenvalues --- 0.43422 0.44168 0.46119 0.46331 0.47098 Eigenvalues --- 0.47267 0.47604 0.47980 0.48183 0.48329 Eigenvalues --- 0.48824 0.50251 0.51007 0.52448 0.52804 Eigenvalues --- 0.53136 0.53789 0.54757 0.56065 0.60924 Eigenvalues --- 0.64094 0.69266 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.42109138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58003366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.470595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900732 8.092287 6.695098 2 9 0 -1.721939 11.017719 3.033573 3 9 0 2.311663 9.208253 -0.085594 4 8 0 1.182228 8.320710 4.471588 5 7 0 1.081396 11.279528 4.988719 6 7 0 2.355814 11.068376 5.374941 7 7 0 2.181713 13.006220 4.224069 8 7 0 -0.474763 7.323568 6.509819 9 7 0 3.565067 4.010554 12.040686 10 6 0 2.971541 12.130606 4.894040 11 6 0 0.999590 12.431908 4.301567 12 6 0 0.044978 10.310224 5.235651 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252587 8.310150 4.388839 15 6 0 -1.247100 7.079961 3.480827 16 6 0 -1.420930 7.886528 5.817145 17 6 0 -2.169448 7.369961 8.065340 18 6 0 -0.874239 7.027269 7.792971 19 6 0 2.814069 4.523586 11.322373 20 6 0 0.071302 6.388397 8.713542 21 6 0 -0.192591 6.308541 10.084383 22 6 0 0.700458 5.696642 10.942102 23 6 0 1.887086 5.154655 10.438777 24 6 0 2.164416 5.234445 9.071846 25 6 0 1.261907 5.846016 8.221774 26 6 0 0.183826 9.635113 2.804464 27 6 0 1.217008 9.191695 1.985630 28 6 0 1.306599 9.651795 0.684941 29 6 0 0.400628 10.547844 0.149006 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717790 10.539232 2.255860 32 1 0 4.028166 12.282135 5.038530 33 1 0 0.071191 12.800432 3.897906 34 1 0 1.026350 7.880754 5.322891 35 1 0 -2.084118 8.960762 4.117938 36 1 0 -2.727442 7.222451 8.973523 37 1 0 -1.096471 6.741307 10.489457 38 1 0 0.491372 5.641032 12.000447 39 1 0 3.081962 4.815810 8.684671 40 1 0 1.469466 5.903106 7.163690 41 1 0 1.944177 8.496009 2.372369 42 1 0 0.507738 10.882987 -0.871670 43 1 0 -1.364381 11.708313 0.598528 44 1 0 -0.909865 10.827908 5.198371 45 1 0 0.190836 9.913840 6.237836 46 1 0 -0.389477 6.452580 3.715211 47 1 0 -2.156689 6.498634 3.621144 48 1 0 -1.184081 7.378492 2.435947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832646 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378437 3.427802 5.617151 3.005362 0.000000 6 N 6.183138 4.702407 5.768834 3.121382 1.348292 7 N 7.488923 4.539814 5.745836 4.797317 2.185601 8 N 2.551584 5.223647 7.403761 2.809679 4.514975 9 N 9.329653 12.576998 13.252689 9.030316 10.427696 10 C 7.350879 5.169971 5.811398 4.230298 2.075077 11 C 6.306649 3.318803 5.600060 4.118764 1.344191 12 C 3.965657 2.910617 5.887941 2.415636 1.440378 13 C 3.993366 2.859264 4.867122 1.402851 2.493024 14 C 2.843005 3.063979 5.790597 2.436243 3.824204 15 C 3.753777 3.991422 5.469349 2.902189 5.033091 16 C 1.732903 4.200386 7.107851 2.962342 4.296554 17 C 1.712920 6.230978 9.481424 5.005269 5.942920 18 C 2.538949 6.268505 8.773737 4.115050 5.456193 19 C 8.173509 11.465310 12.342618 8.000894 9.421257 20 C 3.976223 7.543765 9.507661 4.791886 6.230391 21 C 4.690739 8.615636 10.867753 6.119022 7.231843 22 C 6.061744 9.834973 11.684925 6.998956 8.170465 23 C 6.750409 10.111262 11.286022 6.791765 8.238103 24 C 6.282668 9.220128 9.983563 5.626020 7.374815 25 C 4.970316 7.909948 9.023247 4.493813 6.325210 26 C 5.199216 2.365593 3.614185 2.346010 2.877621 27 C 6.351659 3.615239 2.342758 2.634352 3.660052 28 C 7.500379 4.068644 1.341867 4.015713 4.606814 29 C 7.731756 3.612035 2.345549 4.925011 4.941824 30 C 6.820827 2.344404 3.601030 4.776969 4.388190 31 C 5.519023 1.357241 4.053578 3.666246 3.354643 32 H 8.264906 6.219509 6.217055 4.910568 3.113061 33 H 6.230830 2.672162 5.813066 4.650960 2.126860 34 H 4.165294 4.757585 5.715417 0.970864 3.415606 35 H 2.839518 2.353316 6.087185 3.347200 4.019380 36 H 2.444967 7.120260 10.554790 6.062930 6.844398 37 H 4.413351 8.617953 11.381252 6.625838 7.456318 38 H 6.757348 10.687017 12.732278 8.021326 9.016934 39 H 7.105373 9.668301 9.838925 5.800291 7.709862 40 H 4.910268 7.307681 8.011580 3.629701 5.812660 41 H 6.505546 4.498513 2.585327 2.240093 3.916333 42 H 8.755664 4.498948 2.583950 5.964110 5.901736 43 H 7.252874 2.556211 4.497958 5.741225 5.043754 44 H 3.699644 2.319879 6.397015 3.345311 2.052568 45 H 3.617311 3.891601 6.706827 2.576928 2.053898 46 H 4.227857 4.804225 5.416273 2.555831 5.204298 47 H 3.541543 4.577814 6.406880 3.897638 5.934004 48 H 4.647232 3.726986 4.682566 3.260525 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829462 6.676381 0.000000 9 N 9.783011 11.997299 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833377 0.000000 11 C 2.202429 1.316532 5.757190 11.721555 2.080961 12 C 2.436012 3.585712 3.288427 9.918939 3.463417 13 C 3.210063 4.413990 2.959538 9.974461 4.227990 14 C 4.647662 5.820192 2.465139 10.012346 5.717899 15 C 5.698782 6.886924 3.135385 10.288314 6.730760 16 C 4.958175 6.459735 1.300751 8.866555 6.177226 17 C 6.433857 8.090450 2.300816 7.744266 7.690946 18 C 5.710574 7.604194 1.376174 6.844786 7.016970 19 C 8.855293 11.078848 6.466606 1.158954 9.960673 20 C 6.186070 8.270719 2.455429 5.378700 7.481507 21 C 7.164443 9.210837 3.726582 4.819529 8.417116 22 C 7.911322 10.037730 4.865508 3.500823 9.117717 23 C 7.799631 10.017808 5.071413 2.586639 8.976862 24 C 6.909305 9.159789 4.230093 3.503390 8.103243 25 C 6.047655 8.252043 2.851311 4.822609 7.313873 26 C 3.657749 4.167876 4.416632 11.330325 4.285460 27 C 4.038099 4.526794 5.178829 11.552565 4.491596 28 C 5.010355 4.954132 6.520973 12.879333 5.160722 29 C 5.603936 5.081537 7.184859 13.934198 5.624062 30 C 5.332537 4.753870 6.661158 13.758777 5.454150 31 C 4.410861 4.285673 5.338139 12.518360 4.806623 32 H 2.093596 2.144069 6.857729 10.847290 1.077169 33 H 3.225081 2.145468 6.092306 12.480945 3.138945 34 H 3.454145 5.367744 1.993137 8.157959 4.693498 35 H 5.072976 5.879992 3.315346 10.917316 6.017469 36 H 7.319865 8.950369 3.339854 7.701912 8.556318 37 H 7.536582 9.447260 4.069775 5.620789 8.769376 38 H 8.765246 10.843215 5.823345 3.479609 9.938150 39 H 7.111693 9.369644 4.865092 3.484920 8.239376 40 H 5.537622 7.720292 2.495053 5.635457 6.796271 41 H 3.975168 4.881314 4.934003 10.780675 4.541432 42 H 6.516894 5.768611 8.253554 14.943445 6.392988 43 H 6.087979 5.234872 7.413553 14.645065 6.118004 44 H 3.279277 3.905402 3.766910 10.645121 4.105478 45 H 2.600898 4.193050 2.688217 8.939087 3.801599 46 H 5.621112 7.058340 2.928434 9.534959 6.702691 47 H 6.657404 7.844357 3.442939 10.479395 7.722572 48 H 5.897778 6.796858 4.135526 11.231581 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059186 4.642841 4.775079 3.904005 4.685359 18 C 6.701587 4.261765 4.243124 3.657465 4.328555 19 C 10.729660 8.843145 8.893759 8.885362 9.193366 20 C 7.539979 5.241865 5.256243 4.914151 5.440382 21 C 8.506344 6.291273 6.504448 6.129377 6.731570 22 C 9.463086 7.367386 7.566691 7.320524 7.834359 23 C 9.560932 7.552865 7.595343 7.511088 7.870387 24 C 8.712971 6.706112 6.560929 6.562502 6.804694 25 C 7.668821 5.506995 5.307270 5.204424 5.504027 26 C 3.275493 2.526999 1.516899 2.515761 3.005632 27 C 3.988711 3.631445 2.524607 3.556885 3.573075 28 C 4.572009 4.768037 3.792937 4.697691 4.577410 29 C 4.599154 5.104596 4.333170 5.071151 5.083527 30 C 3.985564 4.385385 3.832052 4.404261 4.703195 31 C 3.273612 3.084383 2.547411 3.131200 3.707732 32 H 3.120547 4.448940 5.126398 6.639661 7.570831 33 H 1.077347 2.826904 3.682256 4.707019 5.885205 34 H 4.664421 2.621645 1.920089 2.500077 3.033652 35 H 4.646701 2.757423 2.158267 1.090012 2.154976 36 H 7.928202 5.585011 5.825545 4.937370 5.690468 37 H 8.664087 6.453104 6.799839 6.301046 7.018424 38 H 10.278475 8.231833 8.528971 8.252404 8.813440 39 H 9.030660 7.162931 6.898015 7.032275 7.137727 40 H 7.144074 5.016891 4.583618 4.572006 4.725273 41 H 4.483900 3.885450 2.719273 3.784177 3.663075 42 H 5.422496 6.151551 5.412470 6.114833 6.040422 43 H 4.452465 5.044190 4.676145 5.091804 5.453719 44 H 2.650112 1.086790 2.180973 2.666815 4.136519 45 H 3.277787 1.087552 2.157062 2.841493 4.207093 46 H 6.166498 4.169162 2.767308 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425180 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712556 3.018462 2.496354 3.709270 1.398293 22 C 5.963311 4.394556 3.763943 2.447042 2.416783 23 C 6.305995 5.195792 4.258155 1.427686 2.792064 24 C 5.520990 4.935166 3.752754 2.447906 2.416840 25 C 4.140476 3.757803 2.478377 3.711030 1.397696 26 C 3.835237 6.192385 5.727614 10.276218 6.743222 27 C 4.831427 7.193725 6.540892 10.560143 7.378071 28 C 6.074134 8.471125 7.884687 11.904871 8.754094 29 C 6.521386 8.909128 8.511753 12.921320 9.526843 30 C 5.825333 8.127936 7.909875 12.698404 9.050881 31 C 4.495998 6.775076 6.558808 11.439567 7.717109 32 H 7.044164 8.467671 7.696371 10.057624 7.993663 33 H 5.482368 7.202638 7.028142 11.452173 8.019012 34 H 2.496698 4.242059 3.231404 7.103541 3.825672 35 H 2.116861 4.256749 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205938 6.596159 2.931929 37 H 4.821545 2.724487 2.720698 4.572128 2.154556 38 H 6.850721 5.055119 4.635666 2.665218 3.396874 39 H 6.158575 5.872356 4.619221 2.667327 3.396753 40 H 3.755202 4.025709 2.674452 4.583194 2.142991 41 H 4.854060 7.113355 6.283598 9.830536 6.939753 42 H 7.578838 9.968893 9.583968 13.944742 10.595665 43 H 6.468632 8.673103 8.597233 13.567630 9.808983 44 H 3.048899 4.665132 4.601964 9.545447 5.747032 45 H 2.623884 3.921994 3.447480 7.860579 4.309543 46 H 2.745584 4.788895 4.146492 8.476594 5.019936 47 H 2.700002 4.528825 4.396394 9.376469 5.559552 48 H 3.427346 5.714988 5.377459 10.154026 6.477999 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012803 9.055364 9.014341 7.910038 6.698266 27 C 8.711450 9.628116 9.391613 8.171405 7.077081 28 C 10.088332 11.009995 10.756326 9.517826 8.443329 29 C 10.818286 11.837017 11.712191 10.533766 9.381821 30 C 10.271418 11.383853 11.419650 10.339520 9.106152 31 C 8.914055 10.045542 10.136034 9.105248 7.844591 32 H 8.885902 9.449578 9.194991 8.331335 7.694729 33 H 8.971440 10.023997 10.224401 9.401883 8.275116 34 H 5.160376 6.037556 5.860441 4.727876 3.549531 35 H 6.797840 8.060866 8.379135 7.515097 6.143207 36 H 2.914569 4.237204 5.264658 5.281299 4.286562 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296142 9.100749 8.731257 7.454482 6.457824 42 H 11.893323 12.903509 12.753141 11.555264 10.422599 43 H 10.977800 12.140563 12.261850 11.232119 9.968841 44 H 6.694197 7.868512 8.214048 7.466046 6.219068 45 H 5.285937 6.338343 6.570769 5.815786 4.650849 46 H 6.373843 7.347609 7.216210 6.058033 4.837778 47 H 6.757757 7.899551 8.039808 7.069673 5.768752 48 H 7.786297 8.873262 8.855665 7.735924 6.465843 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174323 5.768826 6.330421 6.324700 33 H 3.350753 4.241777 4.665114 4.385992 3.517376 34 H 3.182781 3.590575 4.972495 5.854398 5.615797 35 H 2.706203 3.936686 4.874418 4.944209 4.032104 36 H 7.235587 8.262400 9.532879 9.935550 9.105931 37 H 8.310980 9.147221 10.505913 11.120069 10.450291 38 H 10.030622 10.650367 12.032933 12.827380 12.325775 39 H 8.136443 8.216055 9.514953 10.625598 10.571153 40 H 5.880783 6.139289 7.486881 8.480672 8.301470 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400185 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185986 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359562 3.615936 4.721672 5.487556 5.324589 47 H 3.997810 4.616201 5.527936 5.915379 5.449041 48 H 2.664454 3.042321 3.799659 4.217368 3.951505 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417715 5.335158 5.210195 0.000000 35 H 2.797455 7.017052 4.408723 3.506185 0.000000 36 H 7.756722 9.312508 8.044135 5.277446 5.197336 37 H 9.075228 9.309956 9.029118 5.700711 6.818921 38 H 10.973214 10.250924 10.820570 7.063449 8.932396 39 H 9.408787 8.362754 9.784275 4.992092 8.045126 40 H 7.096799 7.194113 7.758455 2.737880 5.590512 41 H 3.357738 5.078009 4.935929 3.150639 4.414767 42 H 3.376615 7.020078 5.159072 6.903257 5.942125 43 H 2.128750 7.008740 3.760250 6.533407 4.522533 44 H 2.962870 5.150191 2.558228 3.528476 2.456102 45 H 4.131931 4.666075 3.717795 2.380892 3.252344 46 H 4.351807 7.433065 6.367167 2.574662 3.053682 47 H 4.501207 8.585470 6.689746 3.864963 2.512796 48 H 3.200022 7.614897 5.754169 3.670520 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278074 0.000000 38 H 4.692965 2.452538 0.000000 39 H 6.294802 4.942074 4.287950 0.000000 40 H 4.757122 4.283379 4.941616 2.468954 0.000000 41 H 8.186649 8.843735 10.146991 7.394834 5.468570 42 H 10.990621 12.198451 13.898553 11.608657 9.502166 43 H 9.597991 11.071287 13.048351 11.517910 9.210455 44 H 5.527629 6.688103 8.668067 8.014629 5.811830 45 H 4.821194 5.458791 7.180173 6.351024 4.310231 46 H 5.805914 6.817156 8.371359 6.278968 3.955958 47 H 5.431172 6.953896 8.829520 7.477610 5.104242 48 H 6.719093 8.079152 9.864358 7.988304 5.618686 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768488 0.000000 46 H 3.380055 6.439952 6.187639 4.649092 4.322121 47 H 4.729276 6.819612 6.074925 4.773345 4.901182 48 H 3.322481 5.107257 4.707013 4.427714 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8671925381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8273639191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000066 -0.000015 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000001486 -0.000000084 2 9 0.000001357 0.000001681 0.000000645 3 9 0.000000403 0.000000322 0.000000130 4 8 -0.000000029 -0.000000238 0.000000048 5 7 0.000001307 -0.000000249 0.000000625 6 7 0.000001405 -0.000000876 0.000000936 7 7 0.000002363 -0.000000626 0.000001384 8 7 -0.000000741 0.000000182 -0.000000300 9 7 -0.000002498 -0.000003300 -0.000001186 10 6 0.000001999 -0.000001364 0.000000510 11 6 0.000002042 -0.000000232 0.000000963 12 6 0.000000986 0.000000061 0.000000324 13 6 0.000000208 0.000000651 0.000000095 14 6 0.000000073 0.000001199 -0.000000062 15 6 -0.000000790 0.000001355 -0.000000256 16 6 -0.000000504 0.000000645 -0.000000253 17 6 -0.000000685 0.000000554 -0.000000325 18 6 -0.000000753 0.000000103 -0.000000278 19 6 -0.000001845 -0.000002941 -0.000000802 20 6 -0.000001126 -0.000000657 -0.000000447 21 6 -0.000001187 -0.000000893 -0.000000646 22 6 -0.000001553 -0.000001478 -0.000000780 23 6 -0.000001883 -0.000002031 -0.000000808 24 6 -0.000001864 -0.000001852 -0.000000954 25 6 -0.000001444 -0.000001175 -0.000000666 26 6 0.000000607 0.000000725 0.000000219 27 6 0.000000370 0.000000328 0.000000225 28 6 0.000000487 0.000000745 0.000000304 29 6 0.000001182 0.000001275 0.000000445 30 6 0.000001320 0.000001589 0.000000709 31 6 0.000001020 0.000001418 0.000000483 32 1 0.000002002 -0.000001841 0.000000955 33 1 0.000002298 0.000000586 0.000001050 34 1 -0.000000314 -0.000000348 -0.000000209 35 1 0.000000194 0.000001655 0.000000085 36 1 -0.000000639 0.000000722 -0.000000332 37 1 -0.000000932 -0.000000442 -0.000000446 38 1 -0.000001511 -0.000001709 -0.000000667 39 1 -0.000001926 -0.000002294 -0.000000908 40 1 -0.000001407 -0.000001038 -0.000000666 41 1 -0.000000021 -0.000000052 0.000000005 42 1 0.000001267 0.000001486 0.000000595 43 1 0.000001678 0.000002124 0.000000809 44 1 0.000001191 0.000000741 0.000000533 45 1 0.000000781 -0.000000134 0.000000345 46 1 -0.000001107 0.000000828 -0.000000532 47 1 -0.000001091 0.000001761 -0.000000513 48 1 -0.000000563 0.000001548 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001116 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 0.000000052 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= 1.82D-11 DEPred=-3.47D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00229 0.00276 0.00355 0.00680 Eigenvalues --- 0.00858 0.01128 0.01336 0.01688 0.01736 Eigenvalues --- 0.01832 0.01869 0.01934 0.02113 0.02124 Eigenvalues --- 0.02182 0.02191 0.02220 0.02231 0.02232 Eigenvalues --- 0.02244 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02431 Eigenvalues --- 0.02517 0.02618 0.02896 0.03744 0.04569 Eigenvalues --- 0.04902 0.05013 0.05362 0.05449 0.05600 Eigenvalues --- 0.05701 0.05983 0.06469 0.06734 0.07207 Eigenvalues --- 0.07543 0.08182 0.08276 0.09537 0.12783 Eigenvalues --- 0.14997 0.15589 0.15772 0.15920 0.15989 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16064 0.16235 0.16696 0.17150 Eigenvalues --- 0.19091 0.19561 0.20794 0.22042 0.22157 Eigenvalues --- 0.22777 0.22880 0.23009 0.23738 0.24118 Eigenvalues --- 0.24327 0.24603 0.24858 0.24993 0.25000 Eigenvalues --- 0.25388 0.25614 0.25935 0.26071 0.27474 Eigenvalues --- 0.29543 0.29747 0.30418 0.30957 0.32274 Eigenvalues --- 0.33551 0.34548 0.34681 0.34993 0.35038 Eigenvalues --- 0.35108 0.35189 0.35405 0.35846 0.35950 Eigenvalues --- 0.35991 0.36009 0.36019 0.36038 0.36187 Eigenvalues --- 0.36453 0.36461 0.36542 0.37192 0.38405 Eigenvalues --- 0.39121 0.40891 0.41489 0.42414 0.42907 Eigenvalues --- 0.43396 0.44142 0.46117 0.46327 0.47096 Eigenvalues --- 0.47263 0.47607 0.47984 0.48204 0.48330 Eigenvalues --- 0.48822 0.50204 0.51026 0.52476 0.52802 Eigenvalues --- 0.53111 0.53785 0.54759 0.56049 0.60910 Eigenvalues --- 0.64078 0.69233 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.43966402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51600 0.48400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 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D98 -3.13372 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 -0.00000 0.00000 -0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 -0.00000 0.00000 -0.00000 -0.00319 D115 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.402788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092295 6.695097 2 9 0 -1.721944 11.017710 3.033571 3 9 0 2.311677 9.208271 -0.085588 4 8 0 1.182233 8.320715 4.471590 5 7 0 1.081382 11.279533 4.988725 6 7 0 2.355799 11.068389 5.374954 7 7 0 2.181692 13.006230 4.224078 8 7 0 -0.474763 7.323556 6.509812 9 7 0 3.565060 4.010540 12.040683 10 6 0 2.971522 12.130622 4.894053 11 6 0 0.999572 12.431911 4.301571 12 6 0 0.044970 10.310221 5.235653 13 6 0 0.064275 9.133273 4.230944 14 6 0 -1.252582 8.310142 4.388833 15 6 0 -1.247084 7.079952 3.480823 16 6 0 -1.420928 7.886520 5.817140 17 6 0 -2.169442 7.369970 8.065340 18 6 0 -0.874236 7.027269 7.792968 19 6 0 2.814064 4.523575 11.322370 20 6 0 0.071304 6.388395 8.713539 21 6 0 -0.192561 6.308595 10.084388 22 6 0 0.700486 5.696694 10.942108 23 6 0 1.887083 5.154648 10.438774 24 6 0 2.164385 5.234382 9.071833 25 6 0 1.261880 5.845957 8.221761 26 6 0 0.183829 9.635115 2.804464 27 6 0 1.217015 9.191704 1.985633 28 6 0 1.306607 9.651806 0.684945 29 6 0 0.400633 10.547851 0.149009 30 6 0 -0.631537 11.001403 0.958246 31 6 0 -0.717791 10.539230 2.255859 32 1 0 4.028145 12.282157 5.038547 33 1 0 0.071173 12.800429 3.897905 34 1 0 1.026354 7.880754 5.322891 35 1 0 -2.084115 8.960749 4.117928 36 1 0 -2.727433 7.222464 8.973525 37 1 0 -1.096415 6.741411 10.489467 38 1 0 0.491423 5.641128 12.000459 39 1 0 3.081908 4.815702 8.684652 40 1 0 1.469416 5.903005 7.163671 41 1 0 1.944188 8.496021 2.372373 42 1 0 0.507744 10.882997 -0.871667 43 1 0 -1.364383 11.708310 0.598528 44 1 0 -0.909877 10.827899 5.198371 45 1 0 0.190828 9.913836 6.237837 46 1 0 -0.389461 6.452573 3.715214 47 1 0 -2.156672 6.498622 3.621133 48 1 0 -1.184056 7.378481 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832634 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778207 0.000000 5 N 5.378417 3.427801 5.617152 3.005362 0.000000 6 N 6.183120 4.702408 5.768839 3.121384 1.348293 7 N 7.488903 4.539812 5.745834 4.797315 2.185601 8 N 2.551584 5.223647 7.403762 2.809681 4.514979 9 N 9.329651 12.576999 13.252691 9.030318 10.427704 10 C 7.350860 5.169971 5.811398 4.230298 2.075077 11 C 6.306628 3.318801 5.600057 4.118763 1.344191 12 C 3.965639 2.910617 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991424 5.469351 2.902188 5.033091 16 C 1.732903 4.200383 7.107852 2.962343 4.296552 17 C 1.712920 6.230968 9.481424 5.005265 5.942903 18 C 2.538949 6.268500 8.773736 4.115048 5.456186 19 C 8.173508 11.465311 12.342620 8.000895 9.421263 20 C 3.976222 7.543761 9.507660 4.791884 6.230387 21 C 4.690740 8.615614 10.867739 6.119003 7.231800 22 C 6.061743 9.834955 11.684912 6.998940 8.170430 23 C 6.750407 10.111261 11.286023 6.791765 8.238106 24 C 6.282666 9.220144 9.983579 5.626039 7.374857 25 C 4.970314 7.909966 9.023263 4.493835 6.325255 26 C 5.199211 2.365593 3.614185 2.346011 2.877622 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606815 29 C 7.731752 3.612035 2.345548 4.925012 4.941824 30 C 6.820820 2.344404 3.601030 4.776970 4.388190 31 C 5.519015 1.357241 4.053578 3.666246 3.354643 32 H 8.264887 6.219509 6.217057 4.910568 3.113062 33 H 6.230810 2.672158 5.813060 4.650957 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415609 35 H 2.839518 2.353314 6.087183 3.347200 4.019381 36 H 2.444969 7.120250 10.554790 6.062926 6.844378 37 H 4.413351 8.617912 11.381224 6.625804 7.456239 38 H 6.757349 10.686988 12.732257 8.021302 9.016877 39 H 7.105371 9.668331 9.838954 5.800325 7.709934 40 H 4.910264 7.307716 8.011613 3.629752 5.812745 41 H 6.505545 4.498513 2.585328 2.240093 3.916333 42 H 8.755660 4.498949 2.583950 5.964111 5.901736 43 H 7.252866 2.556210 4.497958 5.741225 5.043754 44 H 3.699621 2.319879 6.397016 3.345311 2.052568 45 H 3.617292 3.891601 6.706827 2.576926 2.053897 46 H 4.227864 4.804230 5.416282 2.555833 5.204301 47 H 3.541562 4.577813 6.406880 3.897639 5.934004 48 H 4.647244 3.726992 4.682563 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676385 0.000000 9 N 9.783020 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833389 0.000000 11 C 2.202429 1.316532 5.757194 11.721564 2.080961 12 C 2.436013 3.585712 3.288430 9.918944 3.463417 13 C 3.210065 4.413989 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135378 10.288305 6.730760 16 C 4.958174 6.459733 1.300751 8.866555 6.177225 17 C 6.433840 8.090432 2.300817 7.744264 7.690928 18 C 5.710567 7.604186 1.376174 6.844785 7.016963 19 C 8.855301 11.078857 6.466606 1.158954 9.960683 20 C 6.186066 8.270716 2.455428 5.378700 7.481505 21 C 7.164395 9.210789 3.726578 4.819529 8.417066 22 C 7.911281 10.037690 4.865505 3.500823 9.117675 23 C 7.799635 10.017814 5.071412 2.586639 8.976868 24 C 6.909356 9.159839 4.230096 3.503390 8.103298 25 C 6.047708 8.252093 2.851315 4.822609 7.313927 26 C 3.657752 4.167875 4.416633 11.330326 4.285460 27 C 4.038103 4.526792 5.178830 11.552567 4.491597 28 C 5.010359 4.954129 6.520974 12.879335 5.160723 29 C 5.603939 5.081534 7.184860 13.934200 5.624062 30 C 5.332540 4.753867 6.661158 13.758779 5.454150 31 C 4.410864 4.285671 5.338139 12.518361 4.806623 32 H 2.093596 2.144069 6.857735 10.847304 1.077169 33 H 3.225082 2.145468 6.092309 12.480954 3.138945 34 H 3.454150 5.367746 1.993139 8.157961 4.693501 35 H 5.072978 5.879992 3.315347 10.917316 6.017469 36 H 7.319844 8.950347 3.339854 7.701907 8.556296 37 H 7.536496 9.447171 4.069766 5.620790 8.769285 38 H 8.765180 10.843148 5.823340 3.479609 9.938080 39 H 7.111781 9.369731 4.865097 3.484920 8.239470 40 H 5.537723 7.720386 2.495061 5.635458 6.796374 41 H 3.975172 4.881312 4.934004 10.780676 4.541432 42 H 6.516897 5.768608 8.253555 14.943447 6.392988 43 H 6.087980 5.234870 7.413553 14.645067 6.118003 44 H 3.279277 3.905403 3.766911 10.645125 4.105479 45 H 2.600896 4.193050 2.688221 8.939092 3.801599 46 H 5.621116 7.058342 2.928423 9.534946 6.702694 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897778 6.796855 4.135519 11.231570 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059168 4.642825 4.775073 3.904005 4.685366 18 C 6.701579 4.261757 4.243121 3.657464 4.328555 19 C 10.729668 8.843149 8.893760 8.885360 9.193358 20 C 7.539976 5.241861 5.256241 4.914150 5.440378 21 C 8.506301 6.291238 6.504428 6.129371 6.731574 22 C 9.463051 7.367358 7.566675 7.320519 7.834360 23 C 9.560936 7.552866 7.595343 7.511086 7.870379 24 C 8.713014 6.706143 6.560947 6.562504 6.804678 25 C 7.668865 5.507029 5.307290 5.204427 5.504011 26 C 3.275490 2.526999 1.516899 2.515761 3.005633 27 C 3.988708 3.631446 2.524607 3.556885 3.573076 28 C 4.572006 4.768037 3.792937 4.697691 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273609 3.084383 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126399 6.639662 7.570832 33 H 1.077347 2.826904 3.682254 4.707017 5.885204 34 H 4.664423 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928182 5.584994 5.825539 4.937371 5.690477 37 H 8.664006 6.453040 6.799803 6.301035 7.018433 38 H 10.278416 8.231790 8.528945 8.252396 8.813446 39 H 9.030734 7.162983 6.898046 7.032281 7.137705 40 H 7.144157 5.016957 4.583660 4.572013 4.725246 41 H 4.483897 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452461 5.044190 4.676144 5.091803 5.453722 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166499 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276219 6.743220 27 C 4.831427 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904872 8.754093 29 C 6.521386 8.909125 8.511750 12.921321 9.526841 30 C 5.825331 8.127930 7.909872 12.698405 9.050879 31 C 4.495997 6.775070 6.558805 11.439568 7.717106 32 H 7.044163 8.467653 7.696365 10.057635 7.993660 33 H 5.482365 7.202621 7.028136 11.452180 8.019009 34 H 2.496699 4.242056 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724493 2.720696 4.572130 2.154555 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854061 7.113354 6.283597 9.830537 6.939753 42 H 7.578837 9.968890 9.583966 13.944744 10.595664 43 H 6.468630 8.673096 8.597230 13.567631 9.808980 44 H 3.048895 4.665115 4.601956 9.545449 5.747027 45 H 2.623882 3.921976 3.447472 7.860582 4.309539 46 H 2.745581 4.788897 4.146487 8.476581 5.019927 47 H 2.700005 4.528839 4.396398 9.376464 5.559553 48 H 3.427346 5.714995 5.377458 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012783 9.055348 9.014341 7.910055 6.698285 27 C 8.711433 9.628101 9.391613 8.171422 7.077099 28 C 10.088315 11.009981 10.756326 9.517842 8.443346 29 C 10.818268 11.837002 11.712191 10.533782 9.381838 30 C 10.271399 11.383836 11.419650 10.339537 9.106169 31 C 8.914034 10.045525 10.136034 9.105265 7.844609 32 H 8.885850 9.449533 9.194998 8.331395 7.694788 33 H 8.971401 10.023965 10.224405 9.401922 8.275155 34 H 5.160359 6.037542 5.860441 4.727893 3.549553 35 H 6.797834 8.060862 8.379135 7.515101 6.143212 36 H 2.914575 4.237207 5.264653 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100735 8.731257 7.454498 6.457842 42 H 11.893306 12.903494 12.753141 11.555280 10.422616 43 H 10.977779 12.140546 12.261850 11.232135 9.968858 44 H 6.694163 7.868485 8.214048 7.466072 6.219097 45 H 5.285897 6.338312 6.570770 5.815820 4.650887 46 H 6.373843 7.347607 7.216198 6.058010 4.837755 47 H 6.757774 7.899564 8.039804 7.069652 5.768730 48 H 7.786298 8.873260 8.855655 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174325 5.768827 6.330422 6.324700 33 H 3.350749 4.241773 4.665108 4.385986 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032102 36 H 7.235582 8.262398 9.532877 9.935546 9.105925 37 H 8.310945 9.147190 10.505882 11.120036 10.450255 38 H 10.030597 10.650343 12.032910 12.827355 12.325748 39 H 8.136474 8.216086 9.514983 10.625628 10.571184 40 H 5.880822 6.139326 7.486916 8.480706 8.301504 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615944 4.721681 5.487565 5.324596 47 H 3.997809 4.616201 5.527935 5.915379 5.449040 48 H 2.664453 3.042318 3.799658 4.217370 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335162 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756716 9.312486 8.044116 5.277442 5.197338 37 H 9.075190 9.309861 9.029044 5.700681 6.818909 38 H 10.973187 10.250849 10.820517 7.063427 8.932390 39 H 9.408818 8.362858 9.784341 4.992123 8.045134 40 H 7.096835 7.194222 7.758529 2.737932 5.590522 41 H 3.357738 5.078011 4.935925 3.150639 4.414766 42 H 3.376615 7.020078 5.159065 6.903257 5.942123 43 H 2.128750 7.008740 3.760244 6.533407 4.522531 44 H 2.962870 5.150192 2.558230 3.528478 2.456103 45 H 4.131931 4.666074 3.717797 2.380893 3.252347 46 H 4.351813 7.433068 6.367168 2.574656 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512795 48 H 3.200026 7.614895 5.754168 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278093 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843706 10.146969 7.394865 5.468608 42 H 10.990618 12.198419 13.898528 11.608687 9.502199 43 H 9.597984 11.071249 13.048324 11.517940 9.210488 44 H 5.527610 6.688040 8.668025 8.014675 5.811886 45 H 4.821174 5.458721 7.180126 6.351080 4.310304 46 H 5.805917 6.817163 8.371361 6.278938 3.955920 47 H 5.431190 6.953927 8.829542 7.477578 5.104199 48 H 6.719102 8.079157 9.864360 7.988282 5.618661 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475073 7.182253 6.118875 1.768489 0.000000 46 H 3.380062 6.439962 6.187647 4.649092 4.322118 47 H 4.729276 6.819612 6.074925 4.773344 4.901182 48 H 3.322476 5.107259 4.707019 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674627121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276340886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000026 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2372 1185. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000142 0.000001345 -0.000000061 2 9 0.000001355 0.000001683 0.000000601 3 9 0.000000384 0.000000327 0.000000157 4 8 -0.000000102 -0.000000210 -0.000000055 5 7 0.000001439 -0.000000284 0.000000722 6 7 0.000001302 -0.000001064 0.000000611 7 7 0.000002411 -0.000000688 0.000001170 8 7 -0.000000501 0.000000163 -0.000000383 9 7 -0.000002338 -0.000003386 -0.000001063 10 6 0.000001912 -0.000001191 0.000000854 11 6 0.000002095 -0.000000109 0.000000980 12 6 0.000000972 0.000000264 0.000000434 13 6 0.000000324 0.000000432 0.000000121 14 6 -0.000000097 0.000001126 -0.000000078 15 6 -0.000000773 0.000001347 -0.000000351 16 6 -0.000000479 0.000000914 -0.000000241 17 6 -0.000000718 0.000000700 -0.000000319 18 6 -0.000000910 0.000000058 -0.000000226 19 6 -0.000002447 -0.000002569 -0.000001303 20 6 -0.000001105 -0.000000701 -0.000000471 21 6 -0.000001194 -0.000000899 -0.000000499 22 6 -0.000001364 -0.000001648 -0.000000784 23 6 -0.000001657 -0.000002153 -0.000000708 24 6 -0.000001746 -0.000001882 -0.000000604 25 6 -0.000001370 -0.000001191 -0.000000673 26 6 0.000000562 0.000000781 0.000000244 27 6 0.000000319 0.000000398 0.000000228 28 6 0.000000646 0.000000651 0.000000273 29 6 0.000001049 0.000001323 0.000000490 30 6 0.000001289 0.000001640 0.000000677 31 6 0.000001094 0.000001339 0.000000515 32 1 0.000001985 -0.000001861 0.000000944 33 1 0.000002264 0.000000536 0.000001070 34 1 -0.000000334 -0.000000333 -0.000000156 35 1 0.000000246 0.000001605 0.000000116 36 1 -0.000000656 0.000000737 -0.000000371 37 1 -0.000000949 -0.000000518 -0.000000467 38 1 -0.000001563 -0.000001721 -0.000000759 39 1 -0.000001988 -0.000002219 -0.000000935 40 1 -0.000001384 -0.000001002 -0.000000684 41 1 -0.000000007 -0.000000090 -0.000000007 42 1 0.000001266 0.000001492 0.000000572 43 1 0.000001703 0.000002115 0.000000791 44 1 0.000001224 0.000000719 0.000000575 45 1 0.000000732 -0.000000129 0.000000367 46 1 -0.000001086 0.000000812 -0.000000518 47 1 -0.000001067 0.000001781 -0.000000509 48 1 -0.000000600 0.000001557 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000048 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= -2.36D-11 DEPred=-2.40D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00188 0.00287 0.00360 0.00690 Eigenvalues --- 0.00858 0.01129 0.01330 0.01690 0.01746 Eigenvalues --- 0.01832 0.01871 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02219 0.02229 0.02232 Eigenvalues --- 0.02245 0.02256 0.02264 0.02269 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02423 Eigenvalues --- 0.02517 0.02620 0.02895 0.03751 0.04570 Eigenvalues --- 0.04965 0.05031 0.05373 0.05472 0.05599 Eigenvalues --- 0.05701 0.05983 0.06478 0.06743 0.07356 Eigenvalues --- 0.07602 0.08187 0.08329 0.09540 0.12783 Eigenvalues --- 0.15064 0.15616 0.15771 0.15920 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16064 0.16237 0.16703 0.17155 Eigenvalues --- 0.19085 0.19564 0.20811 0.22041 0.22217 Eigenvalues --- 0.22762 0.22926 0.23000 0.23746 0.24143 Eigenvalues --- 0.24350 0.24602 0.24870 0.24995 0.25001 Eigenvalues --- 0.25417 0.25645 0.25936 0.26072 0.27498 Eigenvalues --- 0.29593 0.29757 0.30441 0.30965 0.32274 Eigenvalues --- 0.33554 0.34542 0.34693 0.34995 0.35038 Eigenvalues --- 0.35108 0.35193 0.35409 0.35846 0.35951 Eigenvalues --- 0.35991 0.36009 0.36018 0.36042 0.36188 Eigenvalues --- 0.36455 0.36462 0.36545 0.37179 0.38435 Eigenvalues --- 0.39138 0.40930 0.41454 0.42404 0.42915 Eigenvalues --- 0.43455 0.44176 0.46124 0.46425 0.47119 Eigenvalues --- 0.47270 0.47606 0.47979 0.48178 0.48334 Eigenvalues --- 0.48828 0.50224 0.51117 0.52449 0.52804 Eigenvalues --- 0.53134 0.53778 0.54768 0.56075 0.60929 Eigenvalues --- 0.64050 0.69357 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.16384334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50616 0.49384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 -0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 -0.00000 2.04071 A1 1.56144 0.00000 -0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 -0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 -0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 -0.00000 0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A18 1.92938 0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89976 -0.00000 -0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 0.00000 1.91673 A22 1.92784 -0.00000 -0.00000 0.00000 -0.00000 1.92784 A23 1.86516 0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 -0.00000 0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 -0.00000 0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 0.00000 1.89574 A38 1.89502 0.00000 -0.00000 0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 -0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 0.00000 1.92920 A43 2.10781 0.00000 -0.00000 0.00000 -0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 0.00000 2.24597 A45 1.98973 -0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 -0.00000 0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 0.00000 2.09710 A53 2.07755 0.00000 -0.00000 0.00000 -0.00000 2.07755 A54 2.09082 0.00000 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A73 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 -0.00000 -0.00000 0.00000 -0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 -0.00000 -0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 -0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 -0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 -0.00000 0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 -0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 -0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 -0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D2 3.13446 -0.00000 -0.00000 0.00000 -0.00000 3.13446 D3 0.00566 0.00000 -0.00000 0.00000 0.00000 0.00566 D4 -3.11575 0.00000 -0.00000 -0.00000 -0.00000 -3.11576 D5 1.20418 0.00000 -0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 -0.00000 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0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 -0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.548981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900736 8.092275 6.695090 2 9 0 -1.721938 11.017720 3.033580 3 9 0 2.311664 9.208265 -0.085595 4 8 0 1.182229 8.320705 4.471584 5 7 0 1.081394 11.279522 4.988726 6 7 0 2.355812 11.068371 5.374946 7 7 0 2.181709 13.006218 4.224081 8 7 0 -0.474765 7.323560 6.509813 9 7 0 3.565070 4.010573 12.040692 10 6 0 2.971538 12.130602 4.894047 11 6 0 0.999586 12.431905 4.301578 12 6 0 0.044978 10.310215 5.235654 13 6 0 0.064274 9.133270 4.230943 14 6 0 -1.252586 8.310145 4.388833 15 6 0 -1.247097 7.079957 3.480819 16 6 0 -1.420933 7.886518 5.817138 17 6 0 -2.169452 7.369950 8.065333 18 6 0 -0.874241 7.027263 7.792966 19 6 0 2.814071 4.523600 11.322377 20 6 0 0.071301 6.388395 8.713539 21 6 0 -0.192577 6.308573 10.084384 22 6 0 0.700474 5.696679 10.942106 23 6 0 1.887087 5.154664 10.438778 24 6 0 2.164403 5.234421 9.071842 25 6 0 1.261893 5.845987 8.221767 26 6 0 0.183827 9.635114 2.804464 27 6 0 1.217008 9.191699 1.985629 28 6 0 1.306599 9.651804 0.684942 29 6 0 0.400629 10.547856 0.149011 30 6 0 -0.631536 11.001412 0.958251 31 6 0 -0.717789 10.539236 2.255864 32 1 0 4.028163 12.282132 5.038536 33 1 0 0.071187 12.800429 3.897918 34 1 0 1.026351 7.880747 5.322886 35 1 0 -2.084117 8.960756 4.117932 36 1 0 -2.727446 7.222437 8.973515 37 1 0 -1.096445 6.741364 10.489459 38 1 0 0.491400 5.641096 12.000454 39 1 0 3.081938 4.815765 8.684666 40 1 0 1.469441 5.903053 7.163680 41 1 0 1.944177 8.496011 2.372365 42 1 0 0.507740 10.883003 -0.871664 43 1 0 -1.364379 11.708324 0.598538 44 1 0 -0.909867 10.827898 5.198376 45 1 0 0.190837 9.913828 6.237838 46 1 0 -0.389476 6.452575 3.715204 47 1 0 -2.156687 6.498631 3.621131 48 1 0 -1.184073 7.378491 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832644 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654756 4.216151 4.778207 0.000000 5 N 5.378437 3.427799 5.617152 3.005362 0.000000 6 N 6.183140 4.702404 5.768835 3.121382 1.348293 7 N 7.488923 4.539810 5.745837 4.797317 2.185601 8 N 2.551584 5.223644 7.403762 2.809680 4.514973 9 N 9.329652 12.576988 13.252692 9.030314 10.427680 10 C 7.350880 5.169967 5.811396 4.230298 2.075077 11 C 6.306647 3.318799 5.600061 4.118765 1.344191 12 C 3.965657 2.910616 5.887941 2.415635 1.440378 13 C 3.993366 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753778 3.991424 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296555 17 C 1.712920 6.230974 9.481425 5.005270 5.942917 18 C 2.538949 6.268500 8.773738 4.115050 5.456188 19 C 8.173508 11.465301 12.342621 8.000892 9.421241 20 C 3.976222 7.543758 9.507662 4.791885 6.230381 21 C 4.690739 8.615617 10.867746 6.119011 7.231811 22 C 6.061743 9.834955 11.684919 6.998946 8.170433 23 C 6.750408 10.111253 11.286025 6.791763 8.238089 24 C 6.282667 9.220130 9.983575 5.626028 7.374822 25 C 4.970315 7.909953 9.023258 4.493823 6.325223 26 C 5.199216 2.365593 3.614185 2.346011 2.877621 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606814 29 C 7.731755 3.612035 2.345549 4.925011 4.941823 30 C 6.820825 2.344404 3.601030 4.776969 4.388188 31 C 5.519022 1.357241 4.053578 3.666246 3.354641 32 H 8.264908 6.219505 6.217053 4.910568 3.113062 33 H 6.230827 2.672158 5.813068 4.650961 2.126861 34 H 4.165296 4.757585 5.715418 0.970864 3.415607 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444968 7.120257 10.554791 6.062931 6.844396 37 H 4.413350 8.617923 11.381237 6.625820 7.456268 38 H 6.757348 10.686992 12.732268 8.021311 9.016889 39 H 7.105372 9.668311 9.838945 5.800306 7.709884 40 H 4.910266 7.307698 8.011601 3.629727 5.812696 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901735 43 H 7.252872 2.556210 4.497958 5.741225 5.043751 44 H 3.699641 2.319879 6.397017 3.345311 2.052568 45 H 3.617313 3.891600 6.706827 2.576926 2.053897 46 H 4.227855 4.804228 5.416276 2.555831 5.204299 47 H 3.541544 4.577815 6.406878 3.897638 5.934004 48 H 4.647233 3.726991 4.682562 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676379 0.000000 9 N 9.782995 11.997280 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833360 0.000000 11 C 2.202429 1.316532 5.757187 11.721537 2.080961 12 C 2.436013 3.585712 3.288423 9.918926 3.463417 13 C 3.210063 4.413990 2.959537 9.974456 4.227989 14 C 4.647663 5.820192 2.465139 10.012346 5.717898 15 C 5.698782 6.886923 3.135386 10.288319 6.730759 16 C 4.958177 6.459736 1.300751 8.866555 6.177228 17 C 6.433856 8.090447 2.300816 7.744265 7.690945 18 C 5.710571 7.604188 1.376174 6.844785 7.016967 19 C 8.855278 11.078831 6.466606 1.158954 9.960657 20 C 6.186062 8.270709 2.455429 5.378700 7.481499 21 C 7.164410 9.210801 3.726579 4.819529 8.417081 22 C 7.911288 10.037693 4.865506 3.500823 9.117681 23 C 7.799617 10.017793 5.071412 2.586639 8.976848 24 C 6.909316 9.159799 4.230095 3.503390 8.103256 25 C 6.047672 8.252058 2.851314 4.822609 7.313890 26 C 3.657748 4.167875 4.416631 11.330321 4.285458 27 C 4.038099 4.526795 5.178830 11.552565 4.491595 28 C 5.010354 4.954131 6.520974 12.879334 5.160720 29 C 5.603934 5.081533 7.184859 13.934197 5.624058 30 C 5.332535 4.753865 6.661156 13.758772 5.454145 31 C 4.410859 4.285669 5.338137 12.518354 4.806619 32 H 2.093596 2.144069 6.857729 10.847273 1.077169 33 H 3.225081 2.145468 6.092303 12.480928 3.138945 34 H 3.454146 5.367745 1.993139 8.157957 4.693498 35 H 5.072977 5.879991 3.315346 10.917315 6.017468 36 H 7.319864 8.950366 3.339854 7.701909 8.556317 37 H 7.536531 9.447203 4.069769 5.620789 8.769322 38 H 8.765198 10.843162 5.823342 3.479608 9.938099 39 H 7.111721 9.369672 4.865096 3.484920 8.239406 40 H 5.537665 7.720332 2.495059 5.635458 6.796315 41 H 3.975169 4.881316 4.934004 10.780677 4.541432 42 H 6.516892 5.768607 8.253554 14.943444 6.392983 43 H 6.087975 5.234867 7.413551 14.645059 6.117998 44 H 3.279277 3.905402 3.766904 10.645105 4.105479 45 H 2.600897 4.193050 2.688213 8.939071 3.801600 46 H 5.621114 7.058341 2.928434 9.534965 6.702692 47 H 6.657405 7.844356 3.442942 10.479406 7.722571 48 H 5.897776 6.796856 4.135526 11.231585 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059181 4.642837 4.775078 3.904005 4.685361 18 C 6.701580 4.261758 4.243122 3.657465 4.328557 19 C 10.729644 8.843132 8.893754 8.885361 9.193372 20 C 7.539968 5.241855 5.256239 4.914151 5.440385 21 C 8.506310 6.291245 6.504434 6.129373 6.731577 22 C 9.463052 7.367359 7.566678 7.320521 7.834366 23 C 9.560916 7.552852 7.595338 7.511088 7.870392 24 C 8.712979 6.706116 6.560935 6.562504 6.804695 25 C 7.668833 5.507003 5.307278 5.204427 5.504027 26 C 3.275492 2.526999 1.516899 2.515761 3.005632 27 C 3.988712 3.631446 2.524607 3.556884 3.573074 28 C 4.572009 4.768037 3.792937 4.697690 4.577410 29 C 4.599152 5.104596 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703197 31 C 3.273609 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826905 3.682257 4.707019 5.885206 34 H 4.664421 2.621644 1.920090 2.500078 3.033652 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928198 5.585008 5.825545 4.937371 5.690470 37 H 8.664033 6.453062 6.799816 6.301038 7.018431 38 H 10.278426 8.231798 8.528952 8.252399 8.813449 39 H 9.030683 7.162946 6.898028 7.032280 7.137726 40 H 7.144110 5.016917 4.583638 4.572012 4.725267 41 H 4.483902 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151551 5.412470 6.114833 6.040424 43 H 4.452460 5.044189 4.676144 5.091803 5.453721 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207093 46 H 6.166499 4.169161 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192385 5.727612 10.276215 6.743219 27 C 4.831427 7.193725 6.540891 10.560142 7.378070 28 C 6.074134 8.471125 7.884686 11.904871 8.754094 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825332 8.127934 7.909873 12.698399 9.050877 31 C 4.495998 6.775074 6.558805 11.439561 7.717105 32 H 7.044166 8.467671 7.696369 10.057608 7.993655 33 H 5.482367 7.202632 7.028135 11.452157 8.019001 34 H 2.496701 4.242061 3.231405 7.103539 3.825671 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724491 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755205 4.025705 2.674451 4.583195 2.142991 41 H 4.854061 7.113356 6.283599 9.830537 6.939754 42 H 7.578838 9.968892 9.583967 13.944741 10.595664 43 H 6.468631 8.673100 8.597230 13.567624 9.808979 44 H 3.048897 4.665126 4.601955 9.545431 5.747020 45 H 2.623885 3.921991 3.447473 7.860563 4.309531 46 H 2.745582 4.788895 4.146493 8.476599 5.019939 47 H 2.700003 4.528829 4.396399 9.376480 5.559560 48 H 3.427346 5.714990 5.377461 10.154030 6.478002 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055352 9.014337 7.910044 6.698274 27 C 8.711440 9.628107 9.391612 8.171415 7.077091 28 C 10.088322 11.009987 10.756326 9.517835 8.443339 29 C 10.818274 11.837006 11.712189 10.533774 9.381830 30 C 10.271403 11.383839 11.419646 10.339526 9.106159 31 C 8.914039 10.045527 10.136028 9.105254 7.844598 32 H 8.885867 9.449542 9.194978 8.331350 7.694749 33 H 8.971407 10.023963 10.224386 9.401889 8.275126 34 H 5.160366 6.037547 5.860439 4.727883 3.549541 35 H 6.797835 8.060862 8.379134 7.515099 6.143211 36 H 2.914573 4.237206 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296134 9.100742 8.731258 7.454492 6.457836 42 H 11.893312 12.903498 12.753140 11.555273 10.422609 43 H 10.977783 12.140547 12.261844 11.232124 9.968848 44 H 6.694168 7.868483 8.214033 7.466047 6.219073 45 H 5.285905 6.338313 6.570754 5.815788 4.650856 46 H 6.373850 7.347617 7.216215 6.058033 4.837776 47 H 6.757773 7.899568 8.039818 7.069674 5.768751 48 H 7.786302 8.873267 8.855668 7.735924 6.465843 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174322 5.768822 6.330416 6.324694 33 H 3.350754 4.241779 4.665116 4.385992 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032102 36 H 7.235586 8.262400 9.532879 9.935549 9.105929 37 H 8.310958 9.147203 10.505895 11.120048 10.450266 38 H 10.030604 10.650353 12.032919 12.827363 12.325754 39 H 8.136457 8.216072 9.514971 10.625614 10.571168 40 H 5.880803 6.139310 7.486902 8.480692 8.301489 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359565 3.615939 4.721676 5.487561 5.324593 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042317 3.799657 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417715 5.335159 5.210196 0.000000 35 H 2.797454 7.017051 4.408722 3.506187 0.000000 36 H 7.756721 9.312508 8.044130 5.277448 5.197337 37 H 9.075202 9.309902 9.029066 5.700695 6.818911 38 H 10.973192 10.250871 10.820523 7.063436 8.932390 39 H 9.408800 8.362788 9.784295 4.992105 8.045131 40 H 7.096818 7.194160 7.758487 2.737905 5.590519 41 H 3.357738 5.078009 4.935932 3.150639 4.414765 42 H 3.376615 7.020072 5.159072 6.903257 5.942123 43 H 2.128750 7.008733 3.760247 6.533407 4.522531 44 H 2.962870 5.150192 2.558229 3.528476 2.456103 45 H 4.131931 4.666075 3.717796 2.380890 3.252347 46 H 4.351811 7.433066 6.367169 2.574661 3.053682 47 H 4.501208 8.585469 6.689746 3.864964 2.512795 48 H 3.200024 7.614893 5.754170 3.670517 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278086 0.000000 38 H 4.692970 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843719 10.146980 7.394852 5.468593 42 H 10.990620 12.198430 13.898536 11.608674 9.502186 43 H 9.597989 11.071260 13.048329 11.517924 9.210473 44 H 5.527623 6.688058 8.668029 8.014640 5.811852 45 H 4.821192 5.458745 7.180134 6.351037 4.310258 46 H 5.805913 6.817164 8.371369 6.278966 3.955949 47 H 5.431177 6.953917 8.829541 7.477608 5.104231 48 H 6.719096 8.079157 9.864365 7.988303 5.618682 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705342 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380056 6.439957 6.187644 4.649092 4.322119 47 H 4.729274 6.819611 6.074926 4.773345 4.901183 48 H 3.322475 5.107258 4.707017 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675433400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277147181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000003 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1369 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2360 573. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000236 0.000001426 -0.000000156 2 9 0.000001319 0.000001688 0.000000624 3 9 0.000000366 0.000000340 0.000000181 4 8 -0.000000096 -0.000000225 -0.000000056 5 7 0.000001370 -0.000000192 0.000000651 6 7 0.000001476 -0.000001086 0.000000713 7 7 0.000002264 -0.000000690 0.000001118 8 7 -0.000000619 0.000000172 -0.000000228 9 7 -0.000002381 -0.000003378 -0.000001104 10 6 0.000001929 -0.000001273 0.000000896 11 6 0.000002078 -0.000000016 0.000000917 12 6 0.000000904 0.000000154 0.000000452 13 6 0.000000311 0.000000491 0.000000200 14 6 -0.000000099 0.000001088 -0.000000033 15 6 -0.000000772 0.000001307 -0.000000388 16 6 -0.000000390 0.000000906 -0.000000159 17 6 -0.000000508 0.000000701 -0.000000306 18 6 -0.000000764 -0.000000006 -0.000000358 19 6 -0.000002046 -0.000002828 -0.000000916 20 6 -0.000001173 -0.000000640 -0.000000633 21 6 -0.000001174 -0.000000847 -0.000000583 22 6 -0.000001578 -0.000001518 -0.000000648 23 6 -0.000001832 -0.000002038 -0.000000887 24 6 -0.000001767 -0.000001848 -0.000000963 25 6 -0.000001422 -0.000001210 -0.000000632 26 6 0.000000616 0.000000718 0.000000260 27 6 0.000000361 0.000000408 0.000000155 28 6 0.000000579 0.000000706 0.000000265 29 6 0.000001092 0.000001267 0.000000525 30 6 0.000001328 0.000001633 0.000000609 31 6 0.000001067 0.000001362 0.000000486 32 1 0.000002002 -0.000001859 0.000000955 33 1 0.000002316 0.000000519 0.000001094 34 1 -0.000000356 -0.000000323 -0.000000160 35 1 0.000000242 0.000001606 0.000000114 36 1 -0.000000721 0.000000725 -0.000000301 37 1 -0.000000957 -0.000000480 -0.000000434 38 1 -0.000001529 -0.000001707 -0.000000703 39 1 -0.000001971 -0.000002287 -0.000000916 40 1 -0.000001399 -0.000001052 -0.000000639 41 1 -0.000000010 -0.000000078 0.000000004 42 1 0.000001261 0.000001489 0.000000598 43 1 0.000001693 0.000002116 0.000000791 44 1 0.000001252 0.000000726 0.000000580 45 1 0.000000727 -0.000000118 0.000000338 46 1 -0.000001096 0.000000813 -0.000000520 47 1 -0.000001064 0.000001791 -0.000000512 48 1 -0.000000592 0.000001546 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 Search for a local minimum. Step number 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 DE= 1.05D-11 DEPred=-1.55D-11 R=-6.75D-01 Trust test=-6.75D-01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00201 0.00281 0.00348 0.00684 Eigenvalues --- 0.00858 0.01131 0.01336 0.01689 0.01735 Eigenvalues --- 0.01828 0.01867 0.01934 0.02113 0.02124 Eigenvalues --- 0.02182 0.02191 0.02219 0.02229 0.02232 Eigenvalues --- 0.02245 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02423 Eigenvalues --- 0.02517 0.02619 0.02895 0.03746 0.04571 Eigenvalues --- 0.04897 0.05011 0.05373 0.05448 0.05600 Eigenvalues --- 0.05701 0.05990 0.06470 0.06733 0.07226 Eigenvalues --- 0.07541 0.08175 0.08279 0.09539 0.12784 Eigenvalues --- 0.14953 0.15592 0.15764 0.15920 0.15989 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16065 0.16225 0.16690 0.17157 Eigenvalues --- 0.19075 0.19578 0.20854 0.22040 0.22145 Eigenvalues --- 0.22776 0.22861 0.23011 0.23747 0.24137 Eigenvalues --- 0.24358 0.24602 0.24846 0.24993 0.25001 Eigenvalues --- 0.25370 0.25593 0.25932 0.26070 0.27480 Eigenvalues --- 0.29531 0.29756 0.30454 0.30971 0.32267 Eigenvalues --- 0.33559 0.34564 0.34689 0.34996 0.35038 Eigenvalues --- 0.35107 0.35194 0.35406 0.35847 0.35951 Eigenvalues --- 0.35991 0.36010 0.36019 0.36037 0.36189 Eigenvalues --- 0.36455 0.36461 0.36550 0.37184 0.38394 Eigenvalues --- 0.39139 0.40908 0.41515 0.42419 0.42904 Eigenvalues --- 0.43393 0.44141 0.46120 0.46333 0.47105 Eigenvalues --- 0.47266 0.47605 0.47986 0.48170 0.48332 Eigenvalues --- 0.48824 0.50175 0.50996 0.52408 0.52816 Eigenvalues --- 0.53130 0.53769 0.54757 0.56049 0.60905 Eigenvalues --- 0.64021 0.69224 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.59059709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53729 0.46271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 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2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.13795 0.00000 -0.00000 0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.997797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092283 6.695092 2 9 0 -1.721940 11.017716 3.033576 3 9 0 2.311669 9.208268 -0.085592 4 8 0 1.182231 8.320709 4.471587 5 7 0 1.081389 11.279527 4.988725 6 7 0 2.355807 11.068379 5.374948 7 7 0 2.181701 13.006224 4.224079 8 7 0 -0.474764 7.323559 6.509813 9 7 0 3.565065 4.010558 12.040689 10 6 0 2.971531 12.130611 4.894048 11 6 0 0.999580 12.431908 4.301575 12 6 0 0.044975 10.310218 5.235654 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252584 8.310144 4.388833 15 6 0 -1.247091 7.079955 3.480821 16 6 0 -1.420930 7.886519 5.817139 17 6 0 -2.169448 7.369957 8.065335 18 6 0 -0.874239 7.027265 7.792967 19 6 0 2.814067 4.523589 11.322374 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192570 6.308583 10.084386 22 6 0 0.700479 5.696686 10.942107 23 6 0 1.887085 5.154657 10.438777 24 6 0 2.164395 5.234403 9.071839 25 6 0 1.261887 5.845973 8.221765 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217011 9.191701 1.985631 28 6 0 1.306602 9.651805 0.684943 29 6 0 0.400630 10.547854 0.149010 30 6 0 -0.631537 11.001408 0.958249 31 6 0 -0.717789 10.539233 2.255862 32 1 0 4.028155 12.282143 5.038539 33 1 0 0.071180 12.800430 3.897913 34 1 0 1.026353 7.880751 5.322888 35 1 0 -2.084116 8.960753 4.117930 36 1 0 -2.727441 7.222446 8.973519 37 1 0 -1.096432 6.741385 10.489462 38 1 0 0.491410 5.641110 12.000457 39 1 0 3.081924 4.815737 8.684660 40 1 0 1.469430 5.903031 7.163677 41 1 0 1.944182 8.496015 2.372368 42 1 0 0.507741 10.883001 -0.871665 43 1 0 -1.364381 11.708318 0.598534 44 1 0 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6.230971 9.481424 5.005268 5.942912 18 C 2.538949 6.268500 8.773737 4.115049 5.456188 19 C 8.173508 11.465305 12.342622 8.000894 9.421252 20 C 3.976222 7.543759 9.507662 4.791885 6.230384 21 C 4.690739 8.615615 10.867744 6.119008 7.231807 22 C 6.061743 9.834954 11.684917 6.998944 8.170432 23 C 6.750407 10.111257 11.286025 6.791764 8.238097 24 C 6.282667 9.220136 9.983578 5.626033 7.374838 25 C 4.970314 7.909959 9.023261 4.493829 6.325238 26 C 5.199214 2.365593 3.614185 2.346011 2.877621 27 C 6.351657 3.615239 2.342758 2.634352 3.660053 28 C 7.500377 4.068644 1.341868 4.015713 4.606815 29 C 7.731753 3.612035 2.345549 4.925012 4.941823 30 C 6.820823 2.344404 3.601030 4.776969 4.388189 31 C 5.519019 1.357241 4.053578 3.666246 3.354641 32 H 8.264900 6.219506 6.217054 4.910568 3.113062 33 H 6.230820 2.672158 5.813066 4.650960 2.126861 34 H 4.165295 4.757585 5.715418 0.970864 3.415608 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444969 7.120254 10.554791 6.062929 6.844390 37 H 4.413350 8.617917 11.381232 6.625813 7.456256 38 H 6.757348 10.686990 12.732264 8.021307 9.016884 39 H 7.105371 9.668320 9.838951 5.800315 7.709907 40 H 4.910265 7.307706 8.011607 3.629738 5.812719 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964111 5.901735 43 H 7.252869 2.556210 4.497958 5.741225 5.043752 44 H 3.699633 2.319879 6.397017 3.345311 2.052568 45 H 3.617306 3.891601 6.706827 2.576926 2.053897 46 H 4.227858 4.804230 5.416280 2.555832 5.204300 47 H 3.541551 4.577814 6.406879 3.897638 5.934004 48 H 4.647237 3.726992 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676381 0.000000 9 N 9.783007 11.997295 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833375 0.000000 11 C 2.202429 1.316532 5.757190 11.721550 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210064 4.413989 2.959538 9.974459 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698783 6.886923 3.135383 10.288312 6.730759 16 C 4.958176 6.459734 1.300751 8.866555 6.177227 17 C 6.433851 8.090442 2.300817 7.744264 7.690940 18 C 5.710570 7.604188 1.376174 6.844785 7.016966 19 C 8.855289 11.078844 6.466606 1.158954 9.960670 20 C 6.186065 8.270713 2.455429 5.378700 7.481503 21 C 7.164405 9.210796 3.726578 4.819529 8.417076 22 C 7.911287 10.037693 4.865505 3.500823 9.117680 23 C 7.799626 10.017803 5.071412 2.586639 8.976858 24 C 6.909335 9.159818 4.230095 3.503390 8.103276 25 C 6.047689 8.252075 2.851315 4.822609 7.313908 26 C 3.657749 4.167875 4.416632 11.330324 4.285458 27 C 4.038100 4.526794 5.178830 11.552566 4.491595 28 C 5.010356 4.954130 6.520974 12.879335 5.160720 29 C 5.603935 5.081533 7.184859 13.934199 5.624059 30 C 5.332536 4.753865 6.661157 13.758776 5.454146 31 C 4.410860 4.285670 5.338138 12.518357 4.806620 32 H 2.093596 2.144069 6.857732 10.847289 1.077169 33 H 3.225081 2.145468 6.092305 12.480940 3.138945 34 H 3.454148 5.367745 1.993139 8.157959 4.693500 35 H 5.072977 5.879991 3.315346 10.917315 6.017469 36 H 7.319858 8.950360 3.339854 7.701908 8.556310 37 H 7.536517 9.447190 4.069768 5.620789 8.769307 38 H 8.765192 10.843156 5.823341 3.479608 9.938092 39 H 7.111749 9.369699 4.865097 3.484919 8.239436 40 H 5.537692 7.720357 2.495060 5.635458 6.796343 41 H 3.975170 4.881315 4.934004 10.780677 4.541432 42 H 6.516893 5.768607 8.253554 14.943446 6.392984 43 H 6.087976 5.234867 7.413552 14.645062 6.117999 44 H 3.279277 3.905402 3.766906 10.645113 4.105479 45 H 2.600897 4.193050 2.688215 8.939080 3.801599 46 H 5.621115 7.058342 2.928429 9.534956 6.702693 47 H 6.657405 7.844355 3.442940 10.479398 7.722572 48 H 5.897776 6.796855 4.135523 11.231578 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642833 4.775077 3.904005 4.685362 18 C 6.701580 4.261758 4.243122 3.657464 4.328556 19 C 10.729655 8.843139 8.893757 8.885361 9.193365 20 C 7.539972 5.241858 5.256240 4.914150 5.440382 21 C 8.506306 6.291242 6.504432 6.129372 6.731575 22 C 9.463052 7.367359 7.566676 7.320520 7.834363 23 C 9.560926 7.552858 7.595341 7.511087 7.870386 24 C 8.712995 6.706128 6.560941 6.562504 6.804688 25 C 7.668848 5.507015 5.307284 5.204427 5.504019 26 C 3.275491 2.526999 1.516899 2.515761 3.005633 27 C 3.988711 3.631446 2.524607 3.556884 3.573075 28 C 4.572008 4.768037 3.792937 4.697690 4.577411 29 C 4.599151 5.104596 4.333169 5.071150 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126398 6.639661 7.570830 33 H 1.077347 2.826905 3.682256 4.707018 5.885205 34 H 4.664422 2.621645 1.920090 2.500078 3.033650 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585003 5.825543 4.937371 5.690472 37 H 8.664021 6.453052 6.799810 6.301036 7.018432 38 H 10.278422 8.231794 8.528949 8.252398 8.813447 39 H 9.030706 7.162962 6.898036 7.032280 7.137717 40 H 7.144132 5.016935 4.583649 4.572013 4.725257 41 H 4.483900 3.885450 2.719273 3.784176 3.663074 42 H 5.422493 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044189 4.676144 5.091803 5.453722 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166499 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447905 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831427 7.193724 6.540891 10.560144 7.378070 28 C 6.074134 8.471124 7.884686 11.904872 8.754094 29 C 6.521385 8.909126 8.511751 12.921320 9.526842 30 C 5.825331 8.127932 7.909872 12.698402 9.050878 31 C 4.495997 6.775072 6.558805 11.439564 7.717105 32 H 7.044165 8.467665 7.696368 10.057622 7.993659 33 H 5.482366 7.202628 7.028135 11.452167 8.019005 34 H 2.496700 4.242059 3.231404 7.103541 3.825671 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635665 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854061 7.113356 6.283598 9.830538 6.939754 42 H 7.578837 9.968891 9.583966 13.944743 10.595664 43 H 6.468631 8.673098 8.597230 13.567627 9.808979 44 H 3.048895 4.665121 4.601955 9.545439 5.747023 45 H 2.623884 3.921986 3.447473 7.860571 4.309535 46 H 2.745582 4.788895 4.146489 8.476590 5.019933 47 H 2.700004 4.528833 4.396399 9.376472 5.559556 48 H 3.427346 5.714992 5.377459 10.154023 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012787 9.055351 9.014339 7.910050 6.698279 27 C 8.711437 9.628105 9.391613 8.171419 7.077095 28 C 10.088319 11.009985 10.756327 9.517839 8.443343 29 C 10.818272 11.837005 11.712191 10.533779 9.381834 30 C 10.271401 11.383838 11.419648 10.339531 9.106164 31 C 8.914037 10.045526 10.136031 9.105259 7.844603 32 H 8.885862 9.449540 9.194989 8.331372 7.694768 33 H 8.971404 10.023964 10.224395 9.401904 8.275140 34 H 5.160363 6.037545 5.860440 4.727888 3.549547 35 H 6.797834 8.060862 8.379135 7.515100 6.143211 36 H 2.914574 4.237206 5.264654 5.281291 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296131 9.100740 8.731259 7.454496 6.457839 42 H 11.893309 12.903497 12.753141 11.555277 10.422613 43 H 10.977781 12.140547 12.261847 11.232129 9.968853 44 H 6.694165 7.868484 8.214040 7.466058 6.219083 45 H 5.285902 6.338313 6.570761 5.815802 4.650870 46 H 6.373846 7.347612 7.216207 6.058022 4.837766 47 H 6.757773 7.899566 8.039811 7.069664 5.768742 48 H 7.786300 8.873263 8.855662 7.735916 6.465835 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768824 6.330417 6.324696 33 H 3.350752 4.241777 4.665113 4.385990 3.517373 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032102 36 H 7.235585 8.262399 9.532879 9.935548 9.105927 37 H 8.310952 9.147197 10.505889 11.120043 10.450261 38 H 10.030601 10.650349 12.032916 12.827360 12.325752 39 H 8.136465 8.216079 9.514977 10.625621 10.571175 40 H 5.880812 6.139318 7.486909 8.480699 8.301496 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721679 5.487563 5.324596 47 H 3.997809 4.616200 5.527934 5.915378 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335160 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756719 9.312501 8.044125 5.277446 5.197338 37 H 9.075196 9.309886 9.029056 5.700689 6.818910 38 H 10.973190 10.250863 10.820520 7.063432 8.932390 39 H 9.408809 8.362821 9.784316 4.992113 8.045132 40 H 7.096826 7.194189 7.758506 2.737918 5.590520 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020073 5.159070 6.903257 5.942122 43 H 2.128750 7.008735 3.760246 6.533407 4.522531 44 H 2.962870 5.150192 2.558230 3.528476 2.456103 45 H 4.131931 4.666075 3.717796 2.380891 3.252347 46 H 4.351813 7.433067 6.367170 2.574659 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512795 48 H 3.200026 7.614893 5.754170 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843714 10.146976 7.394859 5.468601 42 H 10.990619 12.198425 13.898533 11.608681 9.502193 43 H 9.597987 11.071255 13.048326 11.517932 9.210480 44 H 5.527618 6.688050 8.668027 8.014655 5.811867 45 H 4.821186 5.458735 7.180131 6.351056 4.310279 46 H 5.805914 6.817163 8.371364 6.278953 3.955936 47 H 5.431181 6.953921 8.829541 7.477594 5.104217 48 H 6.719098 8.079157 9.864362 7.988293 5.618672 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439960 6.187646 4.649092 4.322118 47 H 4.729274 6.819611 6.074925 4.773345 4.901183 48 H 3.322474 5.107259 4.707019 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674946101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276659875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000001 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 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 -0.000000236 0.000001445 -0.000000276 2 9 0.000001314 0.000001705 0.000000639 3 9 0.000000369 0.000000333 0.000000173 4 8 -0.000000106 -0.000000220 -0.000000051 5 7 0.000001282 -0.000000098 0.000000570 6 7 0.000001625 -0.000001144 0.000000746 7 7 0.000002125 -0.000000737 0.000001104 8 7 -0.000000801 0.000000222 -0.000000267 9 7 -0.000002368 -0.000003366 -0.000001095 10 6 0.000001941 -0.000001281 0.000000914 11 6 0.000002152 0.000000100 0.000000919 12 6 0.000000834 0.000000067 0.000000456 13 6 0.000000283 0.000000502 0.000000165 14 6 -0.000000125 0.000001118 0.000000068 15 6 -0.000000756 0.000001310 -0.000000354 16 6 -0.000000322 0.000000826 -0.000000186 17 6 -0.000000507 0.000000632 -0.000000276 18 6 -0.000000595 -0.000000018 -0.000000353 19 6 -0.000002107 -0.000002801 -0.000000962 20 6 -0.000001166 -0.000000625 -0.000000723 21 6 -0.000001170 -0.000000894 -0.000000567 22 6 -0.000001491 -0.000001587 -0.000000638 23 6 -0.000001823 -0.000002029 -0.000000935 24 6 -0.000001794 -0.000001826 -0.000000893 25 6 -0.000001402 -0.000001202 -0.000000580 26 6 0.000000625 0.000000736 0.000000283 27 6 0.000000362 0.000000405 0.000000125 28 6 0.000000528 0.000000730 0.000000286 29 6 0.000001119 0.000001253 0.000000533 30 6 0.000001354 0.000001627 0.000000594 31 6 0.000001093 0.000001351 0.000000481 32 1 0.000001999 -0.000001862 0.000000948 33 1 0.000002357 0.000000486 0.000001124 34 1 -0.000000322 -0.000000335 -0.000000159 35 1 0.000000250 0.000001602 0.000000101 36 1 -0.000000764 0.000000726 -0.000000235 37 1 -0.000001007 -0.000000483 -0.000000421 38 1 -0.000001545 -0.000001721 -0.000000719 39 1 -0.000001985 -0.000002241 -0.000000901 40 1 -0.000001393 -0.000001022 -0.000000629 41 1 -0.000000013 -0.000000086 -0.000000001 42 1 0.000001256 0.000001486 0.000000613 43 1 0.000001694 0.000002120 0.000000797 44 1 0.000001270 0.000000721 0.000000577 45 1 0.000000746 -0.000000096 0.000000334 46 1 -0.000001117 0.000000829 -0.000000529 47 1 -0.000001060 0.000001787 -0.000000515 48 1 -0.000000600 0.000001557 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003366 RMS 0.000001114 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 0.000000039 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= 3.68D-11 DEPred=-6.00D-12 R=-6.14D+00 Trust test=-6.14D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00176 0.00281 0.00357 0.00689 Eigenvalues --- 0.00860 0.01129 0.01331 0.01691 0.01746 Eigenvalues --- 0.01832 0.01869 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02229 0.02232 Eigenvalues --- 0.02245 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02332 0.02426 Eigenvalues --- 0.02518 0.02621 0.02897 0.03751 0.04572 Eigenvalues --- 0.04949 0.05020 0.05374 0.05465 0.05599 Eigenvalues --- 0.05701 0.05983 0.06475 0.06741 0.07347 Eigenvalues --- 0.07610 0.08182 0.08325 0.09544 0.12787 Eigenvalues --- 0.15011 0.15621 0.15774 0.15920 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16066 0.16228 0.16706 0.17165 Eigenvalues --- 0.19085 0.19559 0.20834 0.22043 0.22209 Eigenvalues --- 0.22770 0.22904 0.23015 0.23742 0.24136 Eigenvalues --- 0.24358 0.24602 0.24862 0.24995 0.25002 Eigenvalues --- 0.25408 0.25652 0.25941 0.26083 0.27496 Eigenvalues --- 0.29582 0.29752 0.30442 0.30972 0.32270 Eigenvalues --- 0.33555 0.34584 0.34695 0.34992 0.35037 Eigenvalues --- 0.35108 0.35185 0.35410 0.35849 0.35951 Eigenvalues --- 0.35992 0.36008 0.36020 0.36040 0.36190 Eigenvalues --- 0.36456 0.36459 0.36567 0.37189 0.38382 Eigenvalues --- 0.39140 0.40959 0.41537 0.42417 0.42903 Eigenvalues --- 0.43440 0.44171 0.46119 0.46375 0.47116 Eigenvalues --- 0.47267 0.47607 0.47989 0.48145 0.48336 Eigenvalues --- 0.48833 0.50227 0.51007 0.52433 0.52831 Eigenvalues --- 0.53145 0.53760 0.54761 0.56091 0.60944 Eigenvalues --- 0.64055 0.69246 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.67306630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46964157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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-0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.928196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900748 8.092249 6.695081 2 9 0 -1.721925 11.017734 3.033593 3 9 0 2.311646 9.208253 -0.085605 4 8 0 1.182224 8.320689 4.471576 5 7 0 1.081411 11.279511 4.988722 6 7 0 2.355834 11.068347 5.374921 7 7 0 2.181725 13.006207 4.224078 8 7 0 -0.474767 7.323566 6.509816 9 7 0 3.565081 4.010612 12.040707 10 6 0 2.971559 12.130580 4.894024 11 6 0 0.999600 12.431901 4.301587 12 6 0 0.044992 10.310208 5.235657 13 6 0 0.064275 9.133264 4.230942 14 6 0 -1.252591 8.310149 4.388835 15 6 0 -1.247116 7.079966 3.480815 16 6 0 -1.420937 7.886517 5.817139 17 6 0 -2.169464 7.369924 8.065324 18 6 0 -0.874247 7.027255 7.792964 19 6 0 2.814078 4.523631 11.322388 20 6 0 0.071297 6.388395 8.713540 21 6 0 -0.192604 6.308534 10.084379 22 6 0 0.700451 5.696650 10.942103 23 6 0 1.887090 5.154684 10.438786 24 6 0 2.164428 5.234478 9.071857 25 6 0 1.261915 5.846035 8.221779 26 6 0 0.183826 9.635112 2.804465 27 6 0 1.216999 9.191690 1.985624 28 6 0 1.306589 9.651799 0.684938 29 6 0 0.400625 10.547861 0.149014 30 6 0 -0.631532 11.001424 0.958260 31 6 0 -0.717784 10.539244 2.255872 32 1 0 4.028187 12.282102 5.038498 33 1 0 0.071197 12.800435 3.897946 34 1 0 1.026348 7.880736 5.322881 35 1 0 -2.084118 8.960769 4.117940 36 1 0 -2.727463 7.222401 8.973503 37 1 0 -1.096493 6.741286 10.489446 38 1 0 0.491359 5.641037 12.000447 39 1 0 3.081984 4.815860 8.684688 40 1 0 1.469481 5.903129 7.163697 41 1 0 1.944164 8.495994 2.372354 42 1 0 0.507734 10.883011 -0.871661 43 1 0 -1.364370 11.708345 0.598552 44 1 0 -0.909849 10.827895 5.198388 45 1 0 0.190858 9.913817 6.237838 46 1 0 -0.389497 6.452577 3.715192 47 1 0 -2.156709 6.498645 3.621130 48 1 0 -1.184097 7.378504 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832658 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654763 4.216151 4.778207 0.000000 5 N 5.378466 3.427790 5.617151 3.005366 0.000000 6 N 6.183174 4.702393 5.768817 3.121381 1.348293 7 N 7.488950 4.539797 5.745843 4.797326 2.185601 8 N 2.551584 5.223639 7.403764 2.809679 4.514965 9 N 9.329653 12.576974 13.252698 9.030311 10.427655 10 C 7.350913 5.169953 5.811385 4.230301 2.075077 11 C 6.306672 3.318791 5.600074 4.118775 1.344191 12 C 3.965684 2.910614 5.887942 2.415636 1.440378 13 C 3.993377 2.859263 4.867122 1.402851 2.493024 14 C 2.843004 3.063980 5.790595 2.436243 3.824204 15 C 3.753761 3.991425 5.469346 2.902188 5.033090 16 C 1.732903 4.200385 7.107851 2.962345 4.296559 17 C 1.712920 6.230981 9.481427 5.005277 5.942940 18 C 2.538950 6.268500 8.773740 4.115053 5.456194 19 C 8.173509 11.465288 12.342627 8.000890 9.421220 20 C 3.976223 7.543753 9.507666 4.791886 6.230378 21 C 4.690738 8.615624 10.867760 6.119026 7.231835 22 C 6.061743 9.834957 11.684933 6.998958 8.170448 23 C 6.750408 10.111243 11.286030 6.791762 8.238072 24 C 6.282669 9.220109 9.983570 5.626012 7.374777 25 C 4.970317 7.909934 9.023252 4.493806 6.325180 26 C 5.199223 2.365593 3.614185 2.346010 2.877618 27 C 6.351662 3.615239 2.342758 2.634352 3.660052 28 C 7.500380 4.068643 1.341868 4.015713 4.606811 29 C 7.731759 3.612035 2.345549 4.925011 4.941817 30 C 6.820832 2.344404 3.601030 4.776969 4.388180 31 C 5.519031 1.357241 4.053578 3.666246 3.354633 32 H 8.264942 6.219490 6.217033 4.910570 3.113062 33 H 6.230846 2.672155 5.813094 4.650973 2.126860 34 H 4.165304 4.757584 5.715419 0.970864 3.415606 35 H 2.839519 2.353317 6.087181 3.347200 4.019378 36 H 2.444968 7.120266 10.554793 6.062939 6.844424 37 H 4.413348 8.617942 11.381259 6.625846 7.456321 38 H 6.757347 10.687000 12.732287 8.021330 9.016920 39 H 7.105374 9.668281 9.838931 5.800278 7.709814 40 H 4.910270 7.307668 8.011583 3.629687 5.812624 41 H 6.505548 4.498513 2.585327 2.240093 3.916336 42 H 8.755666 4.498949 2.583950 5.964110 5.901729 43 H 7.252880 2.556211 4.497958 5.741225 5.043742 44 H 3.699666 2.319880 6.397019 3.345311 2.052568 45 H 3.617348 3.891601 6.706825 2.576926 2.053898 46 H 4.227842 4.804227 5.416270 2.555830 5.204300 47 H 3.541517 4.577817 6.406876 3.897637 5.934004 48 H 4.647218 3.726989 4.682561 3.260524 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829459 6.676373 0.000000 9 N 9.782974 11.997253 7.608337 0.000000 10 C 1.318605 1.356241 6.131503 10.833338 0.000000 11 C 2.202430 1.316531 5.757179 11.721508 2.080961 12 C 2.436013 3.585712 3.288412 9.918902 3.463417 13 C 3.210059 4.413992 2.959533 9.974448 4.227988 14 C 4.647661 5.820191 2.465140 10.012348 5.717897 15 C 5.698778 6.886924 3.135396 10.288339 6.730756 16 C 4.958184 6.459739 1.300751 8.866556 6.177234 17 C 6.433889 8.090470 2.300816 7.744266 7.690976 18 C 5.710585 7.604195 1.376174 6.844785 7.016980 19 C 8.855262 11.078808 6.466607 1.158954 9.960640 20 C 6.186067 8.270708 2.455429 5.378700 7.481504 21 C 7.164450 9.210830 3.726582 4.819529 8.417121 22 C 7.911317 10.037712 4.865508 3.500823 9.117711 23 C 7.799606 10.017776 5.071413 2.586639 8.976836 24 C 6.909268 9.159750 4.230094 3.503391 8.103207 25 C 6.047628 8.252014 2.851313 4.822609 7.313846 26 C 3.657735 4.167875 4.416629 11.330315 4.285449 27 C 4.038084 4.526800 5.178829 11.552565 4.491586 28 C 5.010336 4.954133 6.520974 12.879335 5.160706 29 C 5.603914 5.081528 7.184858 13.934194 5.624040 30 C 5.332516 4.753855 6.661154 13.758765 5.454126 31 C 4.410844 4.285661 5.338134 12.518345 4.806604 32 H 2.093596 2.144069 6.857729 10.847254 1.077169 33 H 3.225081 2.145468 6.092293 12.480896 3.138945 34 H 3.454143 5.367748 1.993138 8.157953 4.693499 35 H 5.072974 5.879987 3.315345 10.917313 6.017464 36 H 7.319904 8.950395 3.339854 7.701911 8.556355 37 H 7.536603 9.447264 4.069773 5.620789 8.769395 38 H 8.765247 10.843200 5.823344 3.479608 9.938149 39 H 7.111641 9.369594 4.865094 3.484920 8.239323 40 H 5.537582 7.720257 2.495056 5.635458 6.796234 41 H 3.975159 4.881326 4.934005 10.780680 4.541429 42 H 6.516871 5.768601 8.253554 14.943442 6.392964 43 H 6.087957 5.234852 7.413549 14.645049 6.117977 44 H 3.279279 3.905400 3.766890 10.645077 4.105478 45 H 2.600901 4.193049 2.688201 8.939043 3.801602 46 H 5.621110 7.058344 2.928449 9.534992 6.702691 47 H 6.657402 7.844356 3.442953 10.479430 7.722570 48 H 5.897769 6.796856 4.135536 11.231607 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429406 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862133 3.896598 2.549210 1.529014 0.000000 16 C 5.368091 2.891599 2.505244 1.499285 2.477730 17 C 7.059199 4.642855 4.775086 3.904005 4.685353 18 C 6.701583 4.261760 4.243124 3.657466 4.328561 19 C 10.729618 8.843110 8.893748 8.885363 9.193390 20 C 7.539962 5.241848 5.256238 4.914152 5.440395 21 C 8.506330 6.291259 6.504445 6.129377 6.731580 22 C 9.463062 7.367365 7.566685 7.320524 7.834373 23 C 9.560896 7.552834 7.595333 7.511090 7.870408 24 C 8.712932 6.706076 6.560917 6.562504 6.804720 25 C 7.668790 5.506965 5.307259 5.204427 5.504050 26 C 3.275498 2.526999 1.516899 2.515760 3.005631 27 C 3.988723 3.631446 2.524607 3.556883 3.573072 28 C 4.572019 4.768037 3.792937 4.697689 4.577408 29 C 4.599156 5.104595 4.333169 5.071150 5.083527 30 C 3.985560 4.385384 3.832051 4.404261 4.703196 31 C 3.273607 3.084381 2.547410 3.131200 3.707733 32 H 3.120547 4.448941 5.126394 6.639660 7.570826 33 H 1.077347 2.826905 3.682265 4.707021 5.885211 34 H 4.664424 2.621640 1.920089 2.500080 3.033658 35 H 4.646697 2.757424 2.158267 1.090012 2.154975 36 H 7.928220 5.585029 5.825554 4.937370 5.690460 37 H 8.664081 6.453099 6.799840 6.301044 7.018426 38 H 10.278452 8.231815 8.528966 8.252403 8.813452 39 H 9.030613 7.162889 6.897999 7.032279 7.137757 40 H 7.144041 5.016856 4.583604 4.572011 4.725301 41 H 4.483916 3.885451 2.719273 3.784174 3.663071 42 H 5.422498 6.151550 5.412470 6.114833 6.040422 43 H 4.452455 5.044188 4.676144 5.091804 5.453721 44 H 2.650109 1.086790 2.180973 2.666813 4.136518 45 H 3.277786 1.087552 2.157062 2.841497 4.207096 46 H 6.166503 4.169162 2.767307 2.156224 1.088145 47 H 6.754912 4.688518 3.499409 2.165260 1.088569 48 H 5.812573 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712555 3.018461 2.496354 3.709270 1.398292 22 C 5.963310 4.394555 3.763942 2.447042 2.416783 23 C 6.305996 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935166 3.752754 2.447906 2.416839 25 C 4.140478 3.757803 2.478377 3.711030 1.397696 26 C 3.835238 6.192390 5.727614 10.276210 6.743219 27 C 4.831427 7.193728 6.540894 10.560143 7.378072 28 C 6.074134 8.471128 7.884688 11.904872 8.754096 29 C 6.521386 8.909131 8.511753 12.921316 9.526842 30 C 5.825333 8.127939 7.909874 12.698393 9.050876 31 C 4.495999 6.775080 6.558806 11.439553 7.717102 32 H 7.044174 8.467706 7.696386 10.057594 7.993665 33 H 5.482367 7.202642 7.028132 11.452128 8.018990 34 H 2.496703 4.242068 3.231409 7.103536 3.825672 35 H 2.116861 4.256749 4.325282 9.776737 5.690558 36 H 3.480042 1.076064 2.205938 6.596158 2.931928 37 H 4.821543 2.724485 2.720697 4.572129 2.154556 38 H 6.850720 5.055118 4.635665 2.665218 3.396874 39 H 6.158577 5.872356 4.619221 2.667327 3.396753 40 H 3.755204 4.025710 2.674452 4.583194 2.142991 41 H 4.854061 7.113359 6.283602 9.830541 6.939758 42 H 7.578838 9.968895 9.583968 13.944740 10.595665 43 H 6.468632 8.673105 8.597231 13.567616 9.808977 44 H 3.048896 4.665139 4.601952 9.545406 5.747008 45 H 2.623893 3.922017 3.447478 7.860537 4.309523 46 H 2.745584 4.788889 4.146500 8.476625 5.019954 47 H 2.700001 4.528814 4.396400 9.376502 5.559569 48 H 3.427345 5.714983 5.377464 10.154050 6.478011 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781078 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012800 9.055360 9.014334 7.910029 6.698259 27 C 8.711453 9.628118 9.391613 8.171404 7.077080 28 C 10.088335 11.009998 10.756328 9.517826 8.443329 29 C 10.818285 11.837015 11.712188 10.533763 9.381819 30 C 10.271412 11.383845 11.419641 10.339512 9.106145 31 C 8.914048 10.045533 10.136022 9.105237 7.844582 32 H 8.885915 9.449579 9.194971 8.331300 7.694705 33 H 8.971417 10.023965 10.224362 9.401844 8.275084 34 H 5.160380 6.037558 5.860437 4.727867 3.549523 35 H 6.797836 8.060862 8.379133 7.515096 6.143207 36 H 2.914568 4.237203 5.264656 5.281298 4.286561 37 H 1.080912 2.127245 3.379593 3.861818 3.392032 38 H 2.141185 1.080233 2.150207 3.397218 3.861880 39 H 3.861364 3.397560 2.149286 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138018 1.079759 41 H 8.296149 9.100756 8.731262 7.454485 6.457826 42 H 11.893323 12.903508 12.753140 11.555263 10.422599 43 H 10.977791 12.140552 12.261838 11.232108 9.968833 44 H 6.694175 7.868482 8.214011 7.466007 6.219034 45 H 5.285923 6.338319 6.570732 5.815741 4.650810 46 H 6.373858 7.347630 7.216239 6.058066 4.837808 47 H 6.757769 7.899570 8.039837 7.069707 5.768783 48 H 7.786306 8.873276 8.855685 7.735949 6.465865 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174608 5.174308 5.768802 6.330391 6.324671 33 H 3.350769 4.241801 4.665139 4.386012 3.517388 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032103 36 H 7.235593 8.262405 9.532883 9.935554 9.105935 37 H 8.310980 9.147225 10.505916 11.120069 10.450286 38 H 10.030618 10.650370 12.032937 12.827378 12.325766 39 H 8.136432 8.216052 9.514953 10.625594 10.571144 40 H 5.880775 6.139286 7.486881 8.480670 8.301464 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889589 4.185990 5.164014 5.224169 4.252794 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359561 3.615934 4.721670 5.487556 5.324590 47 H 3.997809 4.616198 5.527932 5.915378 5.449042 48 H 2.664453 3.042317 3.799656 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771031 0.000000 33 H 2.903770 4.150578 0.000000 34 H 4.417715 5.335159 5.210200 0.000000 35 H 2.797455 7.017047 4.408720 3.506188 0.000000 36 H 7.756728 9.312552 8.044143 5.277456 5.197336 37 H 9.075222 9.309985 9.029101 5.700719 6.818915 38 H 10.973204 10.250933 10.820538 7.063452 8.932391 39 H 9.408774 8.362700 9.784230 4.992078 8.045126 40 H 7.096791 7.194077 7.758425 2.737864 5.590515 41 H 3.357738 5.078001 4.935955 3.150641 4.414764 42 H 3.376615 7.020044 5.159091 6.903258 5.942123 43 H 2.128750 7.008708 3.760254 6.533407 4.522532 44 H 2.962872 5.150192 2.558225 3.528471 2.456102 45 H 4.131930 4.666078 3.717792 2.380884 3.252351 46 H 4.351808 7.433063 6.367176 2.574669 3.053681 47 H 4.501209 8.585467 6.689749 3.864969 2.512796 48 H 3.200024 7.614887 5.754178 3.670525 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278073 0.000000 38 H 4.692964 2.452539 0.000000 39 H 6.294801 4.942074 4.287950 0.000000 40 H 4.757122 4.283379 4.941615 2.468954 0.000000 41 H 8.186654 8.843743 10.147000 7.394835 5.468569 42 H 10.990624 12.198450 13.898551 11.608656 9.502166 43 H 9.597995 11.071279 13.048339 11.517899 9.210449 44 H 5.527640 6.688087 8.668038 8.014586 5.811796 45 H 4.821221 5.458791 7.180154 6.350972 4.310187 46 H 5.805906 6.817164 8.371377 6.279006 3.955993 47 H 5.431158 6.953898 8.829536 7.477652 5.104280 48 H 6.719086 8.079155 9.864370 7.988334 5.618712 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644311 6.233624 4.705345 0.000000 45 H 4.475073 7.182251 6.118873 1.768489 0.000000 46 H 3.380050 6.439952 6.187642 4.649091 4.322122 47 H 4.729271 6.819611 6.074928 4.773344 4.901187 48 H 3.322475 5.107256 4.707016 4.427714 4.772082 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703521 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676023437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277737216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000000 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 458. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000181 0.000001389 0.000000130 2 9 0.000001331 0.000001659 0.000000622 3 9 0.000000354 0.000000349 0.000000185 4 8 -0.000000034 -0.000000244 0.000000008 5 7 0.000001420 -0.000000536 0.000000874 6 7 0.000001123 -0.000000855 0.000000684 7 7 0.000002695 -0.000000556 0.000001281 8 7 -0.000000368 0.000000109 -0.000000372 9 7 -0.000002480 -0.000003331 -0.000001186 10 6 0.000001848 -0.000001239 0.000000639 11 6 0.000002104 -0.000000342 0.000000988 12 6 0.000001147 0.000000353 0.000000389 13 6 0.000000297 0.000000489 0.000000181 14 6 0.000000025 0.000001139 -0.000000217 15 6 -0.000000801 0.000001327 -0.000000363 16 6 -0.000000497 0.000000808 -0.000000097 17 6 -0.000000783 0.000000737 -0.000000261 18 6 -0.000001078 0.000000158 -0.000000442 19 6 -0.000002061 -0.000002791 -0.000000976 20 6 -0.000001132 -0.000000706 -0.000000275 21 6 -0.000001185 -0.000000842 -0.000000512 22 6 -0.000001606 -0.000001460 -0.000000805 23 6 -0.000001751 -0.000002127 -0.000000664 24 6 -0.000001739 -0.000001910 -0.000000844 25 6 -0.000001392 -0.000001196 -0.000000792 26 6 0.000000612 0.000000711 0.000000223 27 6 0.000000347 0.000000355 0.000000284 28 6 0.000000722 0.000000629 0.000000174 29 6 0.000001042 0.000001329 0.000000478 30 6 0.000001234 0.000001647 0.000000713 31 6 0.000001028 0.000001418 0.000000458 32 1 0.000001976 -0.000001855 0.000000962 33 1 0.000002136 0.000000639 0.000000983 34 1 -0.000000381 -0.000000298 -0.000000215 35 1 0.000000195 0.000001642 0.000000103 36 1 -0.000000598 0.000000743 -0.000000471 37 1 -0.000000852 -0.000000503 -0.000000488 38 1 -0.000001519 -0.000001704 -0.000000699 39 1 -0.000001918 -0.000002322 -0.000000951 40 1 -0.000001400 -0.000001054 -0.000000686 41 1 -0.000000008 -0.000000058 0.000000016 42 1 0.000001279 0.000001496 0.000000551 43 1 0.000001693 0.000002111 0.000000790 44 1 0.000001175 0.000000735 0.000000566 45 1 0.000000710 -0.000000173 0.000000347 46 1 -0.000001069 0.000000804 -0.000000506 47 1 -0.000001088 0.000001784 -0.000000502 48 1 -0.000000573 0.000001542 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000070 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= -1.46D-11 DEPred=-9.93D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00239 0.00278 0.00354 0.00680 Eigenvalues --- 0.00854 0.01132 0.01332 0.01688 0.01739 Eigenvalues --- 0.01829 0.01867 0.01934 0.02113 0.02124 Eigenvalues --- 0.02182 0.02192 0.02219 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02332 0.02424 Eigenvalues --- 0.02518 0.02619 0.02895 0.03746 0.04570 Eigenvalues --- 0.04895 0.05012 0.05368 0.05447 0.05600 Eigenvalues --- 0.05701 0.05989 0.06467 0.06732 0.07200 Eigenvalues --- 0.07535 0.08177 0.08273 0.09536 0.12785 Eigenvalues --- 0.14930 0.15585 0.15772 0.15919 0.15991 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16070 0.16220 0.16695 0.17161 Eigenvalues --- 0.19085 0.19574 0.20848 0.22039 0.22133 Eigenvalues --- 0.22782 0.22851 0.23002 0.23758 0.24115 Eigenvalues --- 0.24351 0.24603 0.24858 0.24992 0.25002 Eigenvalues --- 0.25389 0.25588 0.25929 0.26084 0.27492 Eigenvalues --- 0.29530 0.29746 0.30436 0.30974 0.32257 Eigenvalues --- 0.33570 0.34492 0.34689 0.34991 0.35037 Eigenvalues --- 0.35107 0.35182 0.35405 0.35848 0.35951 Eigenvalues --- 0.35990 0.36010 0.36019 0.36035 0.36186 Eigenvalues --- 0.36453 0.36460 0.36529 0.37203 0.38365 Eigenvalues --- 0.39136 0.40886 0.41465 0.42417 0.42915 Eigenvalues --- 0.43387 0.44132 0.46121 0.46370 0.47113 Eigenvalues --- 0.47265 0.47607 0.47987 0.48171 0.48335 Eigenvalues --- 0.48823 0.50131 0.50974 0.52399 0.52864 Eigenvalues --- 0.53134 0.53766 0.54781 0.56042 0.60905 Eigenvalues --- 0.64007 0.69203 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.96795914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56694254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13445 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20416 -0.00000 0.00000 0.00001 0.00001 1.20418 D6 -0.89369 0.00000 0.00000 0.00001 0.00001 -0.89368 D7 -2.97418 -0.00000 0.00000 0.00001 0.00001 -2.97416 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37705 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76821 -0.00000 0.00000 -0.00001 -0.00001 2.76820 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71942 D17 1.67890 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45902 -0.00000 0.00000 -0.00002 -0.00002 -0.45904 D19 -2.50780 -0.00000 0.00000 -0.00002 -0.00002 -2.50782 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 0.00000 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-0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.284381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092295 6.695094 2 9 0 -1.721949 11.017703 3.033569 3 9 0 2.311686 9.208286 -0.085584 4 8 0 1.182237 8.320718 4.471591 5 7 0 1.081373 11.279535 4.988728 6 7 0 2.355791 11.068397 5.374959 7 7 0 2.181678 13.006238 4.224084 8 7 0 -0.474761 7.323551 6.509808 9 7 0 3.565053 4.010531 12.040684 10 6 0 2.971510 12.130632 4.894059 11 6 0 0.999560 12.431914 4.301575 12 6 0 0.044965 10.310219 5.235653 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252578 8.310136 4.388829 15 6 0 -1.247073 7.079945 3.480820 16 6 0 -1.420926 7.886515 5.817136 17 6 0 -2.169438 7.369972 8.065338 18 6 0 -0.874233 7.027267 7.792965 19 6 0 2.814059 4.523568 11.322370 20 6 0 0.071306 6.388393 8.713537 21 6 0 -0.192540 6.308634 10.084393 22 6 0 0.700505 5.696731 10.942113 23 6 0 1.887080 5.154643 10.438773 24 6 0 2.164364 5.234338 9.071827 25 6 0 1.261861 5.845915 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217020 9.191711 1.985635 28 6 0 1.306613 9.651815 0.684948 29 6 0 0.400636 10.547858 0.149011 30 6 0 -0.631537 11.001404 0.958246 31 6 0 -0.717791 10.539228 2.255859 32 1 0 4.028133 12.282171 5.038555 33 1 0 0.071160 12.800428 3.897908 34 1 0 1.026358 7.880757 5.322891 35 1 0 -2.084113 8.960740 4.117922 36 1 0 -2.727428 7.222466 8.973524 37 1 0 -1.096376 6.741485 10.489474 38 1 0 0.491458 5.641196 12.000469 39 1 0 3.081870 4.815626 8.684642 40 1 0 1.469382 5.902933 7.163659 41 1 0 1.944195 8.496031 2.372375 42 1 0 0.507748 10.883005 -0.871664 43 1 0 -1.364386 11.708308 0.598528 44 1 0 -0.909884 10.827893 5.198370 45 1 0 0.190822 9.913834 6.237838 46 1 0 -0.389451 6.452569 3.715216 47 1 0 -2.156661 6.498614 3.621125 48 1 0 -1.184040 7.378475 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832627 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378407 3.427801 5.617151 3.005362 0.000000 6 N 6.183111 4.702408 5.768838 3.121385 1.348293 7 N 7.488892 4.539812 5.745832 4.797316 2.185601 8 N 2.551585 5.223646 7.403763 2.809682 4.514981 9 N 9.329650 12.577001 13.252696 9.030321 10.427711 10 C 7.350850 5.169970 5.811396 4.230298 2.075077 11 C 6.306617 3.318801 5.600055 4.118763 1.344191 12 C 3.965630 2.910617 5.887941 2.415635 1.440378 13 C 3.993355 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753794 3.991425 5.469354 2.902187 5.033091 16 C 1.732903 4.200380 7.107853 2.962344 4.296551 17 C 1.712920 6.230962 9.481424 5.005263 5.942894 18 C 2.538949 6.268497 8.773737 4.115047 5.456182 19 C 8.173506 11.465312 12.342624 8.000898 9.421269 20 C 3.976222 7.543759 9.507662 4.791885 6.230386 21 C 4.690739 8.615598 10.867730 6.118990 7.231771 22 C 6.061743 9.834942 11.684906 6.998931 8.170407 23 C 6.750406 10.111262 11.286027 6.791768 8.238110 24 C 6.282664 9.220157 9.983594 5.626055 7.374888 25 C 4.970312 7.909979 9.023277 4.493853 6.325287 26 C 5.199207 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731749 3.612035 2.345549 4.925012 4.941823 30 C 6.820816 2.344404 3.601030 4.776970 4.388189 31 C 5.519010 1.357241 4.053578 3.666246 3.354642 32 H 8.264878 6.219508 6.217054 4.910569 3.113061 33 H 6.230798 2.672158 5.813058 4.650957 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415609 35 H 2.839518 2.353313 6.087182 3.347200 4.019381 36 H 2.444970 7.120244 10.554790 6.062924 6.844368 37 H 4.413351 8.617882 11.381206 6.625781 7.456185 38 H 6.757349 10.686968 12.732244 8.021286 9.016838 39 H 7.105369 9.668354 9.838979 5.800352 7.709986 40 H 4.910261 7.307743 8.011639 3.629789 5.812807 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901735 43 H 7.252861 2.556210 4.497958 5.741225 5.043753 44 H 3.699610 2.319879 6.397016 3.345311 2.052568 45 H 3.617282 3.891601 6.706826 2.576926 2.053897 46 H 4.227867 4.804232 5.416290 2.555833 5.204302 47 H 3.541572 4.577812 6.406882 3.897639 5.934005 48 H 4.647249 3.726994 4.682563 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783030 11.997321 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833401 0.000000 11 C 2.202429 1.316531 5.757195 11.721572 2.080961 12 C 2.436013 3.585712 3.288431 9.918949 3.463417 13 C 3.210065 4.413989 2.959541 9.974466 4.227990 14 C 4.647664 5.820191 2.465137 10.012345 5.717899 15 C 5.698784 6.886924 3.135376 10.288301 6.730760 16 C 4.958173 6.459731 1.300751 8.866555 6.177224 17 C 6.433831 8.090422 2.300817 7.744262 7.690919 18 C 5.710563 7.604182 1.376174 6.844784 7.016960 19 C 8.855309 11.078865 6.466606 1.158954 9.960692 20 C 6.186066 8.270715 2.455428 5.378699 7.481504 21 C 7.164363 9.210756 3.726574 4.819529 8.417032 22 C 7.911256 10.037663 4.865503 3.500823 9.117647 23 C 7.799640 10.017819 5.071412 2.586639 8.976874 24 C 6.909394 9.159877 4.230098 3.503390 8.103339 25 C 6.047747 8.252130 2.851319 4.822609 7.313967 26 C 3.657752 4.167874 4.416633 11.330330 4.285459 27 C 4.038102 4.526791 5.178831 11.552571 4.491595 28 C 5.010358 4.954127 6.520975 12.879340 5.160721 29 C 5.603938 5.081532 7.184860 13.934204 5.624060 30 C 5.332539 4.753865 6.661158 13.758782 5.454148 31 C 4.410863 4.285670 5.338139 12.518364 4.806622 32 H 2.093596 2.144069 6.857737 10.847317 1.077169 33 H 3.225082 2.145468 6.092310 12.480961 3.138945 34 H 3.454150 5.367746 1.993140 8.157963 4.693501 35 H 5.072978 5.879991 3.315347 10.917317 6.017469 36 H 7.319834 8.950336 3.339854 7.701903 8.556286 37 H 7.536437 9.447109 4.069760 5.620791 8.769223 38 H 8.765137 10.843101 5.823337 3.479608 9.938033 39 H 7.111845 9.369795 4.865102 3.484919 8.239539 40 H 5.537796 7.720454 2.495068 5.635459 6.796448 41 H 3.975171 4.881311 4.934005 10.780681 4.541431 42 H 6.516896 5.768605 8.253555 14.943451 6.392985 43 H 6.087979 5.234868 7.413553 14.645070 6.118001 44 H 3.279277 3.905403 3.766911 10.645128 4.105478 45 H 2.600897 4.193050 2.688222 8.939096 3.801599 46 H 5.621118 7.058344 2.928419 9.534939 6.702696 47 H 6.657407 7.844355 3.442935 10.479386 7.722572 48 H 5.897776 6.796855 4.135516 11.231564 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642817 4.775070 3.904006 4.685369 18 C 6.701575 4.261754 4.243119 3.657464 4.328555 19 C 10.729674 8.843152 8.893763 8.885360 9.193355 20 C 7.539974 5.241860 5.256240 4.914149 5.440377 21 C 8.506271 6.291214 6.504415 6.129366 6.731578 22 C 9.463026 7.367340 7.566664 7.320515 7.834363 23 C 9.560940 7.552868 7.595345 7.511086 7.870376 24 C 8.713046 6.706166 6.560962 6.562507 6.804670 25 C 7.668898 5.507055 5.307306 5.204431 5.504002 26 C 3.275489 2.526999 1.516899 2.515761 3.005635 27 C 3.988707 3.631445 2.524608 3.556885 3.573078 28 C 4.572004 4.768037 3.792937 4.697691 4.577415 29 C 4.599148 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682254 4.707017 5.885204 34 H 4.664422 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928171 5.584986 5.825536 4.937372 5.690481 37 H 8.663950 6.452996 6.799777 6.301026 7.018440 38 H 10.278375 8.231760 8.528928 8.252391 8.813451 39 H 9.030788 7.163022 6.898071 7.032287 7.137693 40 H 7.144218 5.017005 4.583692 4.572021 4.725229 41 H 4.483896 3.885449 2.719273 3.784178 3.663078 42 H 5.422490 6.151550 5.412470 6.114834 6.040428 43 H 4.452460 5.044189 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166501 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276222 6.743220 27 C 4.831428 7.193721 6.540890 10.560147 7.378070 28 C 6.074134 8.471122 7.884685 11.904876 8.754094 29 C 6.521385 8.909123 8.511750 12.921324 9.526841 30 C 5.825330 8.127927 7.909870 12.698407 9.050878 31 C 4.495996 6.775066 6.558802 11.439570 7.717105 32 H 7.044162 8.467644 7.696361 10.057645 7.993659 33 H 5.482363 7.202612 7.028131 11.452185 8.019007 34 H 2.496700 4.242055 3.231402 7.103544 3.825671 35 H 2.116862 4.256750 4.325283 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821532 2.724498 2.720694 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158582 5.872347 4.619221 2.667327 3.396753 40 H 3.755210 4.025697 2.674450 4.583196 2.142991 41 H 4.854063 7.113355 6.283598 9.830541 6.939754 42 H 7.578837 9.968889 9.583965 13.944747 10.595664 43 H 6.468629 8.673092 8.597227 13.567633 9.808979 44 H 3.048892 4.665105 4.601951 9.545452 5.747025 45 H 2.623880 3.921967 3.447468 7.860586 4.309537 46 H 2.745580 4.788899 4.146485 8.476574 5.019924 47 H 2.700007 4.528847 4.396402 9.376462 5.559554 48 H 3.427346 5.714998 5.377457 10.154011 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012771 9.055338 9.014343 7.910069 6.698300 27 C 8.711422 9.628093 9.391616 8.171437 7.077114 28 C 10.088305 11.009973 10.756329 9.517856 8.443360 29 C 10.818257 11.836993 11.712194 10.533796 9.381852 30 C 10.271385 11.383825 11.419651 10.339550 9.106183 31 C 8.914020 10.045514 10.136035 9.105279 7.844623 32 H 8.885815 9.449504 9.195005 8.331439 7.694830 33 H 8.971373 10.023942 10.224408 9.401950 8.275184 34 H 5.160347 6.037533 5.860443 4.727908 3.549570 35 H 6.797830 8.060858 8.379136 7.515105 6.143217 36 H 2.914580 4.237209 5.264650 5.281283 4.286546 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100728 8.731261 7.454513 6.457858 42 H 11.893294 12.903485 12.753144 11.555294 10.422630 43 H 10.977765 12.140534 12.261851 11.232148 9.968871 44 H 6.694140 7.868467 8.214050 7.466093 6.219119 45 H 5.285870 6.338292 6.570773 5.815845 4.650915 46 H 6.373845 7.347608 7.216192 6.057998 4.837742 47 H 6.757787 7.899574 8.039803 7.069640 5.768717 48 H 7.786299 8.873260 8.855651 7.735899 6.465819 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174323 5.768825 6.330420 6.324699 33 H 3.350748 4.241771 4.665107 4.385984 3.517369 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032100 36 H 7.235579 8.262397 9.532876 9.935545 9.105922 37 H 8.310921 9.147168 10.505861 11.120013 10.450229 38 H 10.030580 10.650329 12.032895 12.827339 12.325730 39 H 8.136499 8.216111 9.515008 10.625652 10.571208 40 H 5.880851 6.139355 7.486943 8.480732 8.301531 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615950 4.721688 5.487571 5.324602 47 H 3.997809 4.616202 5.527937 5.915379 5.449040 48 H 2.664453 3.042317 3.799659 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335162 5.210196 0.000000 35 H 2.797452 7.017052 4.408720 3.506186 0.000000 36 H 7.756712 9.312476 8.044106 5.277441 5.197338 37 H 9.075164 9.309797 9.028991 5.700660 6.818900 38 H 10.973168 10.250798 10.820478 7.063413 8.932384 39 H 9.408842 8.362934 9.784389 4.992147 8.045141 40 H 7.096863 7.194300 7.758582 2.737971 5.590530 41 H 3.357738 5.078009 4.935924 3.150640 4.414765 42 H 3.376615 7.020076 5.159063 6.903257 5.942122 43 H 2.128750 7.008738 3.760242 6.533407 4.522529 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666074 3.717797 2.380893 3.252347 46 H 4.351817 7.433070 6.367170 2.574656 3.053682 47 H 4.501206 8.585471 6.689742 3.864962 2.512794 48 H 3.200028 7.614893 5.754168 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278108 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294782 4.942074 4.287950 0.000000 40 H 4.757099 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843687 10.146956 7.394890 5.468638 42 H 10.990616 12.198396 13.898512 11.608711 9.502225 43 H 9.597980 11.071222 13.048305 11.517964 9.210514 44 H 5.527600 6.687996 8.667995 8.014709 5.811928 45 H 4.821165 5.458671 7.180093 6.351121 4.310358 46 H 5.805919 6.817169 8.371365 6.278921 3.955897 47 H 5.431198 6.953949 8.829559 7.477557 5.104172 48 H 6.719107 8.079161 9.864362 7.988271 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380068 6.439969 6.187652 4.649093 4.322117 47 H 4.729278 6.819612 6.074924 4.773344 4.901182 48 H 3.322473 5.107262 4.707023 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675231892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276945652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000020 0.000027 -0.000034 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000213 0.000001358 -0.000000080 2 9 0.000001353 0.000001696 0.000000593 3 9 0.000000423 0.000000313 0.000000131 4 8 -0.000000035 -0.000000172 -0.000000072 5 7 0.000001462 -0.000000238 0.000000679 6 7 0.000001310 -0.000001099 0.000000552 7 7 0.000002447 -0.000000709 0.000001066 8 7 -0.000000609 0.000000092 -0.000000326 9 7 -0.000002382 -0.000003342 -0.000001112 10 6 0.000001952 -0.000001129 0.000000991 11 6 0.000001979 -0.000000145 0.000001045 12 6 0.000000909 0.000000216 0.000000435 13 6 0.000000249 0.000000472 0.000000078 14 6 -0.000000081 0.000001138 -0.000000087 15 6 -0.000000790 0.000001364 -0.000000354 16 6 -0.000000390 0.000000884 -0.000000154 17 6 -0.000000571 0.000000644 -0.000000367 18 6 -0.000000837 0.000000129 -0.000000231 19 6 -0.000002067 -0.000002849 -0.000000928 20 6 -0.000001144 -0.000000673 -0.000000567 21 6 -0.000001170 -0.000000869 -0.000000584 22 6 -0.000001609 -0.000001536 -0.000000692 23 6 -0.000001825 -0.000002033 -0.000000878 24 6 -0.000001716 -0.000001856 -0.000000887 25 6 -0.000001482 -0.000001163 -0.000000667 26 6 0.000000562 0.000000768 0.000000291 27 6 0.000000347 0.000000390 0.000000209 28 6 0.000000538 0.000000705 0.000000334 29 6 0.000001104 0.000001304 0.000000482 30 6 0.000001317 0.000001627 0.000000656 31 6 0.000001068 0.000001333 0.000000504 32 1 0.000002007 -0.000001853 0.000000934 33 1 0.000002305 0.000000530 0.000001083 34 1 -0.000000313 -0.000000420 -0.000000109 35 1 0.000000226 0.000001594 0.000000113 36 1 -0.000000698 0.000000761 -0.000000339 37 1 -0.000000951 -0.000000518 -0.000000434 38 1 -0.000001536 -0.000001718 -0.000000707 39 1 -0.000001956 -0.000002258 -0.000000928 40 1 -0.000001365 -0.000001019 -0.000000667 41 1 -0.000000010 -0.000000092 -0.000000019 42 1 0.000001254 0.000001488 0.000000589 43 1 0.000001698 0.000002112 0.000000786 44 1 0.000001220 0.000000723 0.000000587 45 1 0.000000755 -0.000000115 0.000000349 46 1 -0.000001072 0.000000819 -0.000000506 47 1 -0.000001053 0.000001785 -0.000000503 48 1 -0.000000609 0.000001564 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003342 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 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= -7.41D-11 DEPred=-5.28D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00184 0.00282 0.00353 0.00686 Eigenvalues --- 0.00856 0.01130 0.01332 0.01690 0.01737 Eigenvalues --- 0.01833 0.01870 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02230 0.02232 Eigenvalues --- 0.02244 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02426 Eigenvalues --- 0.02517 0.02621 0.02896 0.03749 0.04569 Eigenvalues --- 0.04928 0.05016 0.05369 0.05462 0.05598 Eigenvalues --- 0.05701 0.05985 0.06470 0.06736 0.07278 Eigenvalues --- 0.07581 0.08186 0.08312 0.09543 0.12785 Eigenvalues --- 0.14940 0.15608 0.15772 0.15920 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16069 0.16230 0.16714 0.17163 Eigenvalues --- 0.19084 0.19557 0.20815 0.22041 0.22196 Eigenvalues --- 0.22776 0.22887 0.23014 0.23754 0.24135 Eigenvalues --- 0.24359 0.24603 0.24867 0.24993 0.25001 Eigenvalues --- 0.25429 0.25607 0.25934 0.26084 0.27509 Eigenvalues --- 0.29589 0.29765 0.30413 0.30962 0.32272 Eigenvalues --- 0.33551 0.34526 0.34703 0.34993 0.35037 Eigenvalues --- 0.35108 0.35184 0.35406 0.35846 0.35951 Eigenvalues --- 0.35990 0.36011 0.36019 0.36038 0.36188 Eigenvalues --- 0.36458 0.36463 0.36550 0.37190 0.38350 Eigenvalues --- 0.39129 0.40976 0.41603 0.42445 0.42912 Eigenvalues --- 0.43416 0.44139 0.46120 0.46331 0.47084 Eigenvalues --- 0.47269 0.47606 0.47988 0.48143 0.48329 Eigenvalues --- 0.48825 0.50190 0.51036 0.52353 0.52816 Eigenvalues --- 0.53132 0.53766 0.54781 0.56067 0.60911 Eigenvalues --- 0.63997 0.69305 1.28922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.15421406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79614 0.20386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 -0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 -0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 0.00000 2.62253 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 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.492330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092287 6.695092 2 9 0 -1.721944 11.017710 3.033574 3 9 0 2.311677 9.208278 -0.085588 4 8 0 1.182234 8.320712 4.471588 5 7 0 1.081381 11.279530 4.988728 6 7 0 2.355799 11.068386 5.374954 7 7 0 2.181689 13.006231 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565061 4.010550 12.040687 10 6 0 2.971521 12.130620 4.894055 11 6 0 0.999569 12.431910 4.301578 12 6 0 0.044970 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388830 15 6 0 -1.247082 7.079950 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169444 7.369963 8.065336 18 6 0 -0.874237 7.027265 7.792965 19 6 0 2.814064 4.523582 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192554 6.308613 10.084389 22 6 0 0.700494 5.696714 10.942110 23 6 0 1.887083 5.154652 10.438774 24 6 0 2.164378 5.234368 9.071832 25 6 0 1.261872 5.845941 8.221758 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306608 9.651811 0.684946 29 6 0 0.400634 10.547858 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539231 2.255862 32 1 0 4.028144 12.282156 5.038548 33 1 0 0.071169 12.800429 3.897914 34 1 0 1.026355 7.880751 5.322888 35 1 0 -2.084115 8.960746 4.117925 36 1 0 -2.727436 7.222455 8.973520 37 1 0 -1.096401 6.741443 10.489468 38 1 0 0.491438 5.641163 12.000464 39 1 0 3.081894 4.815676 8.684649 40 1 0 1.469402 5.902975 7.163666 41 1 0 1.944188 8.496022 2.372371 42 1 0 0.507745 10.883005 -0.871663 43 1 0 -1.364382 11.708315 0.598533 44 1 0 -0.909877 10.827894 5.198374 45 1 0 0.190829 9.913830 6.237838 46 1 0 -0.389460 6.452571 3.715211 47 1 0 -2.156670 6.498620 3.621127 48 1 0 -1.184052 7.378481 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378418 3.427799 5.617152 3.005363 0.000000 6 N 6.183122 4.702405 5.768836 3.121384 1.348293 7 N 7.488904 4.539810 5.745835 4.797317 2.185601 8 N 2.551584 5.223645 7.403763 2.809682 4.514977 9 N 9.329651 12.576995 13.252693 9.030317 10.427697 10 C 7.350862 5.169968 5.811396 4.230298 2.075077 11 C 6.306628 3.318800 5.600059 4.118764 1.344191 12 C 3.965641 2.910616 5.887941 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005266 5.942902 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465306 12.342622 8.000895 9.421256 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615604 10.867735 6.118997 7.231783 22 C 6.061743 9.834945 11.684910 6.998935 8.170414 23 C 6.750406 10.111257 11.286025 6.791765 8.238100 24 C 6.282665 9.220146 9.983586 5.626044 7.374862 25 C 4.970313 7.909969 9.023270 4.493842 6.325263 26 C 5.199211 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776969 4.388189 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264890 6.219506 6.217053 4.910569 3.113062 33 H 6.230809 2.672158 5.813064 4.650959 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120249 10.554790 6.062927 6.844378 37 H 4.413351 8.617895 11.381216 6.625794 7.456213 38 H 6.757349 10.686975 12.732251 8.021294 9.016854 39 H 7.105370 9.668337 9.838966 5.800334 7.709947 40 H 4.910262 7.307726 8.011625 3.629766 5.812766 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043752 44 H 3.699621 2.319879 6.397017 3.345311 2.052568 45 H 3.617295 3.891601 6.706826 2.576926 2.053897 46 H 4.227863 4.804231 5.416284 2.555832 5.204301 47 H 3.541561 4.577814 6.406880 3.897638 5.934004 48 H 4.647243 3.726994 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676383 0.000000 9 N 9.783014 11.997302 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833383 0.000000 11 C 2.202429 1.316532 5.757191 11.721556 2.080961 12 C 2.436013 3.585712 3.288427 9.918937 3.463417 13 C 3.210064 4.413989 2.959539 9.974461 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288307 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433841 8.090431 2.300817 7.744263 7.690929 18 C 5.710566 7.604184 1.376174 6.844785 7.016962 19 C 8.855295 11.078850 6.466605 1.158954 9.960677 20 C 6.186064 8.270712 2.455428 5.378699 7.481501 21 C 7.164379 9.210770 3.726576 4.819529 8.417048 22 C 7.911265 10.037671 4.865504 3.500823 9.117657 23 C 7.799630 10.017807 5.071412 2.586639 8.976862 24 C 6.909364 9.159847 4.230097 3.503391 8.103307 25 C 6.047719 8.252103 2.851317 4.822609 7.313939 26 C 3.657750 4.167875 4.416632 11.330325 4.285459 27 C 4.038100 4.526793 5.178830 11.552567 4.491595 28 C 5.010356 4.954129 6.520974 12.879336 5.160720 29 C 5.603935 5.081532 7.184859 13.934200 5.624058 30 C 5.332536 4.753865 6.661157 13.758777 5.454146 31 C 4.410861 4.285669 5.338138 12.518359 4.806620 32 H 2.093596 2.144069 6.857734 10.847298 1.077169 33 H 3.225081 2.145468 6.092307 12.480945 3.138945 34 H 3.454149 5.367747 1.993140 8.157959 4.693501 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319846 8.950347 3.339854 7.701906 8.556298 37 H 7.536470 9.447141 4.069763 5.620790 8.769257 38 H 8.765157 10.843120 5.823338 3.479609 9.938054 39 H 7.111799 9.369749 4.865099 3.484919 8.239490 40 H 5.537748 7.720410 2.495064 5.635459 6.796400 41 H 3.975171 4.881314 4.934005 10.780678 4.541432 42 H 6.516893 5.768606 8.253555 14.943447 6.392984 43 H 6.087977 5.234866 7.413552 14.645064 6.117999 44 H 3.279277 3.905403 3.766908 10.645117 4.105479 45 H 2.600897 4.193050 2.688218 8.939084 3.801599 46 H 5.621116 7.058343 2.928424 9.534948 6.702694 47 H 6.657406 7.844355 3.442937 10.479394 7.722572 48 H 5.897775 6.796855 4.135520 11.231571 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059166 4.642824 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328556 19 C 10.729660 8.843142 8.893758 8.885360 9.193361 20 C 7.539970 5.241856 5.256239 4.914149 5.440380 21 C 8.506282 6.291223 6.504421 6.129368 6.731577 22 C 9.463033 7.367344 7.566668 7.320517 7.834364 23 C 9.560929 7.552860 7.595341 7.511086 7.870382 24 C 8.713020 6.706146 6.560951 6.562505 6.804678 25 C 7.668873 5.507035 5.307295 5.204429 5.504010 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556884 3.573076 28 C 4.572007 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071150 5.083531 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500078 3.033648 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928180 5.584993 5.825539 4.937371 5.690477 37 H 8.663977 6.453018 6.799790 6.301030 7.018437 38 H 10.278390 8.231771 8.528935 8.252394 8.813450 39 H 9.030748 7.162992 6.898054 7.032283 7.137704 40 H 7.144178 5.016973 4.583672 4.572017 4.725242 41 H 4.483900 3.885450 2.719273 3.784177 3.663075 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452460 5.044189 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757797 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831427 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909124 8.511750 12.921320 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439565 7.717104 32 H 7.044164 8.467655 7.696364 10.057629 7.993658 33 H 5.482364 7.202618 7.028131 11.452172 8.019003 34 H 2.496701 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583196 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939754 42 H 7.578837 9.968890 9.583965 13.944744 10.595663 43 H 6.468630 8.673095 8.597228 13.567628 9.808978 44 H 3.048893 4.665112 4.601951 9.545441 5.747021 45 H 2.623882 3.921976 3.447469 7.860574 4.309533 46 H 2.745581 4.788897 4.146487 8.476583 5.019929 47 H 2.700005 4.528841 4.396401 9.376468 5.559556 48 H 3.427346 5.714995 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012776 9.055342 9.014339 7.910059 6.698290 27 C 8.711427 9.628097 9.391613 8.171428 7.077105 28 C 10.088310 11.009977 10.756327 9.517848 8.443352 29 C 10.818262 11.836996 11.712191 10.533787 9.381843 30 C 10.271391 11.383829 11.419648 10.339541 9.106173 31 C 8.914026 10.045517 10.136031 9.105268 7.844613 32 H 8.885833 9.449516 9.194994 8.331405 7.694801 33 H 8.971382 10.023947 10.224397 9.401926 8.275162 34 H 5.160354 6.037537 5.860440 4.727897 3.549559 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264652 5.281287 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100732 8.731259 7.454505 6.457849 42 H 11.893300 12.903488 12.753141 11.555286 10.422622 43 H 10.977770 12.140538 12.261847 11.232138 9.968862 44 H 6.694147 7.868470 8.214041 7.466074 6.219100 45 H 5.285880 6.338297 6.570763 5.815822 4.650892 46 H 6.373847 7.347611 7.216200 6.058010 4.837753 47 H 6.757782 7.899572 8.039808 7.069652 5.768728 48 H 7.786300 8.873263 8.855656 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330417 6.324696 33 H 3.350751 4.241776 4.665112 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532877 9.935546 9.105924 37 H 8.310933 9.147180 10.505872 11.120025 10.450241 38 H 10.030587 10.650336 12.032903 12.827346 12.325737 39 H 8.136482 8.216096 9.514993 10.625637 10.571192 40 H 5.880833 6.139338 7.486928 8.480717 8.301515 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527935 5.915379 5.449041 48 H 2.664453 3.042316 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756715 9.312488 8.044114 5.277444 5.197338 37 H 9.075176 9.309833 9.029015 5.700672 6.818904 38 H 10.973176 10.250822 10.820491 7.063420 8.932386 39 H 9.408826 8.362880 9.784353 4.992130 8.045136 40 H 7.096846 7.194250 7.758547 2.737946 5.590525 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020073 5.159068 6.903257 5.942122 43 H 2.128750 7.008735 3.760245 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351815 7.433068 6.367170 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614893 5.754170 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278101 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294787 4.942074 4.287950 0.000000 40 H 4.757104 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843698 10.146964 7.394875 5.468621 42 H 10.990617 12.198407 13.898519 11.608697 9.502210 43 H 9.597983 11.071235 13.048312 11.517948 9.210498 44 H 5.527608 6.688016 8.668004 8.014682 5.811899 45 H 4.821175 5.458696 7.180105 6.351088 4.310321 46 H 5.805916 6.817167 8.371366 6.278936 3.955914 47 H 5.431190 6.953938 8.829553 7.477575 5.104192 48 H 6.719103 8.079160 9.864363 7.988281 5.618659 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729275 6.819612 6.074925 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676097465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277811227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000005 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2386 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2409 1385. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000301 0.000001471 -0.000000186 2 9 0.000001290 0.000001707 0.000000643 3 9 0.000000339 0.000000353 0.000000204 4 8 -0.000000103 -0.000000206 -0.000000028 5 7 0.000001515 -0.000000263 0.000000671 6 7 0.000001389 -0.000001032 0.000000661 7 7 0.000002375 -0.000000670 0.000001116 8 7 -0.000000773 0.000000235 -0.000000284 9 7 -0.000002400 -0.000003363 -0.000001121 10 6 0.000001901 -0.000001303 0.000000924 11 6 0.000002029 -0.000000025 0.000000949 12 6 0.000000939 0.000000171 0.000000465 13 6 0.000000299 0.000000402 0.000000199 14 6 -0.000000147 0.000001084 -0.000000011 15 6 -0.000000759 0.000001327 -0.000000359 16 6 -0.000000188 0.000000771 -0.000000095 17 6 -0.000000611 0.000000685 -0.000000271 18 6 -0.000000631 0.000000013 -0.000000522 19 6 -0.000002221 -0.000002709 -0.000001074 20 6 -0.000001107 -0.000000678 -0.000000585 21 6 -0.000001178 -0.000000867 -0.000000550 22 6 -0.000001389 -0.000001606 -0.000000690 23 6 -0.000001754 -0.000002085 -0.000000866 24 6 -0.000001798 -0.000001875 -0.000000752 25 6 -0.000001393 -0.000001210 -0.000000643 26 6 0.000000639 0.000000703 0.000000312 27 6 0.000000422 0.000000395 0.000000085 28 6 0.000000572 0.000000702 0.000000287 29 6 0.000001123 0.000001251 0.000000521 30 6 0.000001358 0.000001637 0.000000538 31 6 0.000001028 0.000001401 0.000000496 32 1 0.000001986 -0.000001848 0.000000945 33 1 0.000002268 0.000000530 0.000001063 34 1 -0.000000357 -0.000000306 -0.000000185 35 1 0.000000236 0.000001624 0.000000098 36 1 -0.000000743 0.000000741 -0.000000252 37 1 -0.000000981 -0.000000465 -0.000000427 38 1 -0.000001538 -0.000001695 -0.000000721 39 1 -0.000002015 -0.000002265 -0.000000915 40 1 -0.000001411 -0.000001046 -0.000000615 41 1 -0.000000021 -0.000000069 -0.000000002 42 1 0.000001252 0.000001486 0.000000611 43 1 0.000001686 0.000002114 0.000000797 44 1 0.000001208 0.000000736 0.000000569 45 1 0.000000734 -0.000000117 0.000000339 46 1 -0.000001107 0.000000827 -0.000000524 47 1 -0.000001059 0.000001783 -0.000000516 48 1 -0.000000604 0.000001557 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001114 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 0.000000036 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= 2.18D-11 DEPred=-4.49D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00219 0.00279 0.00348 0.00684 Eigenvalues --- 0.00859 0.01131 0.01333 0.01689 0.01730 Eigenvalues --- 0.01830 0.01868 0.01934 0.02113 0.02124 Eigenvalues --- 0.02182 0.02192 0.02220 0.02230 0.02233 Eigenvalues --- 0.02243 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02425 Eigenvalues --- 0.02517 0.02620 0.02896 0.03745 0.04570 Eigenvalues --- 0.04872 0.05008 0.05369 0.05449 0.05598 Eigenvalues --- 0.05701 0.05990 0.06463 0.06730 0.07205 Eigenvalues --- 0.07553 0.08176 0.08284 0.09539 0.12784 Eigenvalues --- 0.14875 0.15601 0.15767 0.15920 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16069 0.16223 0.16703 0.17166 Eigenvalues --- 0.19077 0.19565 0.20828 0.22040 0.22147 Eigenvalues --- 0.22779 0.22862 0.23017 0.23749 0.24137 Eigenvalues --- 0.24362 0.24603 0.24848 0.24992 0.25001 Eigenvalues --- 0.25387 0.25588 0.25933 0.26087 0.27495 Eigenvalues --- 0.29550 0.29762 0.30439 0.30967 0.32264 Eigenvalues --- 0.33558 0.34527 0.34701 0.34993 0.35037 Eigenvalues --- 0.35107 0.35187 0.35404 0.35848 0.35951 Eigenvalues --- 0.35991 0.36011 0.36020 0.36036 0.36189 Eigenvalues --- 0.36454 0.36463 0.36547 0.37199 0.38346 Eigenvalues --- 0.39140 0.40931 0.41550 0.42446 0.42905 Eigenvalues --- 0.43406 0.44152 0.46119 0.46303 0.47093 Eigenvalues --- 0.47267 0.47607 0.47993 0.48146 0.48327 Eigenvalues --- 0.48822 0.50191 0.50942 0.52310 0.52813 Eigenvalues --- 0.53127 0.53759 0.54781 0.56042 0.60894 Eigenvalues --- 0.64008 0.69242 1.28923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.48457158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62888279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.618870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900714 8.092307 6.695097 2 9 0 -1.721955 11.017693 3.033563 3 9 0 2.311701 9.208298 -0.085576 4 8 0 1.182241 8.320725 4.471595 5 7 0 1.081360 11.279542 4.988731 6 7 0 2.355777 11.068412 5.374967 7 7 0 2.181656 13.006251 4.224089 8 7 0 -0.474759 7.323543 6.509804 9 7 0 3.565045 4.010509 12.040677 10 6 0 2.971492 12.130651 4.894068 11 6 0 0.999541 12.431920 4.301577 12 6 0 0.044956 10.310220 5.235653 13 6 0 0.064277 9.133273 4.230944 14 6 0 -1.252574 8.310130 4.388826 15 6 0 -1.247059 7.079938 3.480819 16 6 0 -1.420923 7.886512 5.817133 17 6 0 -2.169430 7.369985 8.065342 18 6 0 -0.874229 7.027270 7.792964 19 6 0 2.814053 4.523551 11.322364 20 6 0 0.071308 6.388392 8.713535 21 6 0 -0.192515 6.308677 10.084397 22 6 0 0.700528 5.696768 10.942117 23 6 0 1.887077 5.154631 10.438769 24 6 0 2.164338 5.234283 9.071815 25 6 0 1.261838 5.845865 8.221743 26 6 0 0.183833 9.635117 2.804465 27 6 0 1.217029 9.191717 1.985639 28 6 0 1.306623 9.651822 0.684952 29 6 0 0.400643 10.547859 0.149013 30 6 0 -0.631536 11.001399 0.958244 31 6 0 -0.717792 10.539224 2.255856 32 1 0 4.028112 12.282197 5.038568 33 1 0 0.071141 12.800428 3.897906 34 1 0 1.026361 7.880759 5.322893 35 1 0 -2.084111 8.960729 4.117915 36 1 0 -2.727418 7.222485 8.973530 37 1 0 -1.096330 6.741568 10.489484 38 1 0 0.491499 5.641268 12.000479 39 1 0 3.081824 4.815533 8.684624 40 1 0 1.469340 5.902851 7.163643 41 1 0 1.944206 8.496042 2.372383 42 1 0 0.507757 10.883007 -0.871662 43 1 0 -1.364387 11.708300 0.598523 44 1 0 -0.909895 10.827889 5.198367 45 1 0 0.190813 9.913836 6.237838 46 1 0 -0.389434 6.452566 3.715220 47 1 0 -2.156645 6.498603 3.621122 48 1 0 -1.184023 7.378466 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832617 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654745 4.216151 4.778208 0.000000 5 N 5.378388 3.427801 5.617151 3.005363 0.000000 6 N 6.183093 4.702408 5.768838 3.121387 1.348293 7 N 7.488872 4.539812 5.745830 4.797316 2.185601 8 N 2.551585 5.223648 7.403763 2.809683 4.514986 9 N 9.329648 12.577007 13.252693 9.030322 10.427726 10 C 7.350831 5.169971 5.811396 4.230300 2.075077 11 C 6.306597 3.318801 5.600054 4.118763 1.344191 12 C 3.965613 2.910617 5.887940 2.415635 1.440378 13 C 3.993348 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790599 2.436244 3.824204 15 C 3.753804 3.991426 5.469357 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296548 17 C 1.712921 6.230955 9.481423 5.005259 5.942878 18 C 2.538949 6.268494 8.773735 4.115044 5.456177 19 C 8.173505 11.465316 12.342622 8.000899 9.421282 20 C 3.976221 7.543759 9.507659 4.791883 6.230387 21 C 4.690740 8.615584 10.867716 6.118974 7.231741 22 C 6.061743 9.834932 11.684893 6.998918 8.170385 23 C 6.750404 10.111265 11.286024 6.791767 8.238120 24 C 6.282662 9.220174 9.983603 5.626070 7.374929 25 C 4.970310 7.909996 9.023287 4.493871 6.325329 26 C 5.199202 2.365593 3.614185 2.346011 2.877622 27 C 6.351653 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341867 4.015713 4.606814 29 C 7.731747 3.612035 2.345548 4.925012 4.941823 30 C 6.820811 2.344404 3.601030 4.776970 4.388189 31 C 5.519004 1.357241 4.053578 3.666246 3.354642 32 H 8.264859 6.219509 6.217055 4.910571 3.113061 33 H 6.230778 2.672157 5.813056 4.650957 2.126861 34 H 4.165286 4.757586 5.715417 0.970864 3.415614 35 H 2.839518 2.353312 6.087182 3.347201 4.019381 36 H 2.444971 7.120237 10.554789 6.062919 6.844350 37 H 4.413352 8.617854 11.381182 6.625753 7.456126 38 H 6.757350 10.686950 12.732225 8.021266 9.016799 39 H 7.105367 9.668381 9.838998 5.800380 7.710052 40 H 4.910257 7.307772 8.011662 3.629830 5.812880 41 H 6.505544 4.498513 2.585328 2.240094 3.916332 42 H 8.755656 4.498949 2.583950 5.964111 5.901735 43 H 7.252855 2.556210 4.497958 5.741225 5.043753 44 H 3.699590 2.319880 6.397016 3.345311 2.052568 45 H 3.617263 3.891602 6.706826 2.576926 2.053897 46 H 4.227877 4.804233 5.416294 2.555833 5.204303 47 H 3.541589 4.577812 6.406885 3.897639 5.934005 48 H 4.647259 3.726996 4.682565 3.260514 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829476 6.676392 0.000000 9 N 9.783048 11.997341 7.608335 0.000000 10 C 1.318605 1.356241 6.131520 10.833422 0.000000 11 C 2.202429 1.316531 5.757199 11.721589 2.080961 12 C 2.436013 3.585712 3.288435 9.918958 3.463417 13 C 3.210066 4.413989 2.959542 9.974468 4.227991 14 C 4.647665 5.820191 2.465136 10.012343 5.717900 15 C 5.698785 6.886924 3.135370 10.288290 6.730761 16 C 4.958172 6.459729 1.300751 8.866554 6.177222 17 C 6.433815 8.090405 2.300817 7.744260 7.690903 18 C 5.710559 7.604178 1.376173 6.844783 7.016955 19 C 8.855324 11.078883 6.466605 1.158954 9.960710 20 C 6.186067 8.270717 2.455428 5.378698 7.481506 21 C 7.164329 9.210722 3.726571 4.819529 8.416997 22 C 7.911231 10.037638 4.865500 3.500823 9.117621 23 C 7.799653 10.017832 5.071411 2.586639 8.976888 24 C 6.909443 9.159926 4.230100 3.503390 8.103392 25 C 6.047796 8.252177 2.851322 4.822608 7.314018 26 C 3.657753 4.167874 4.416634 11.330332 4.285460 27 C 4.038103 4.526790 5.178831 11.552570 4.491596 28 C 5.010358 4.954126 6.520975 12.879339 5.160721 29 C 5.603938 5.081530 7.184860 13.934205 5.624059 30 C 5.332539 4.753864 6.661158 13.758785 5.454148 31 C 4.410864 4.285669 5.338140 12.518367 4.806622 32 H 2.093596 2.144069 6.857743 10.847340 1.077169 33 H 3.225082 2.145468 6.092314 12.480976 3.138945 34 H 3.454156 5.367751 1.993141 8.157964 4.693507 35 H 5.072979 5.879991 3.315347 10.917317 6.017469 36 H 7.319815 8.950315 3.339854 7.701900 8.556265 37 H 7.536372 9.447042 4.069753 5.620791 8.769154 38 H 8.765092 10.843055 5.823333 3.479609 9.937984 39 H 7.111925 9.369875 4.865105 3.484918 8.239626 40 H 5.537884 7.720535 2.495074 5.635459 6.796537 41 H 3.975172 4.881310 4.934005 10.780679 4.541431 42 H 6.516896 5.768603 8.253555 14.943451 6.392985 43 H 6.087979 5.234866 7.413553 14.645073 6.118001 44 H 3.279277 3.905402 3.766915 10.645138 4.105478 45 H 2.600897 4.193050 2.688228 8.939108 3.801599 46 H 5.621119 7.058345 2.928410 9.534924 6.702697 47 H 6.657408 7.844355 3.442928 10.479372 7.722573 48 H 5.897777 6.796855 4.135511 11.231552 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697742 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477731 17 C 7.059142 4.642804 4.775064 3.904006 4.685375 18 C 6.701570 4.261749 4.243116 3.657462 4.328553 19 C 10.729689 8.843161 8.893765 8.885358 9.193344 20 C 7.539975 5.241860 5.256239 4.914148 5.440372 21 C 8.506240 6.291190 6.504399 6.129361 6.731579 22 C 9.463004 7.367323 7.566652 7.320511 7.834361 23 C 9.560951 7.552875 7.595346 7.511084 7.870367 24 C 8.713089 6.706196 6.560977 6.562508 6.804654 25 C 7.668939 5.507086 5.307323 5.204433 5.503986 26 C 3.275489 2.526999 1.516899 2.515761 3.005636 27 C 3.988706 3.631445 2.524608 3.556886 3.573080 28 C 4.572003 4.768036 3.792937 4.697692 4.577418 29 C 4.599147 5.104596 4.333169 5.071151 5.083536 30 C 3.985558 4.385385 3.832051 4.404261 4.703203 31 C 3.273607 3.084383 2.547410 3.131199 3.707737 32 H 3.120547 4.448940 5.126399 6.639663 7.570833 33 H 1.077347 2.826904 3.682253 4.707015 5.885203 34 H 4.664426 2.621650 1.920091 2.500077 3.033643 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928152 5.584970 5.825530 4.937372 5.690488 37 H 8.663889 6.452949 6.799749 6.301017 7.018447 38 H 10.278334 8.231730 8.528909 8.252385 8.813453 39 H 9.030856 7.163069 6.898097 7.032290 7.137671 40 H 7.144290 5.017063 4.583727 4.572026 4.725204 41 H 4.483895 3.885449 2.719273 3.784179 3.663080 42 H 5.422488 6.151550 5.412470 6.114834 6.040431 43 H 4.452459 5.044190 4.676144 5.091803 5.453726 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207090 46 H 6.166501 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598900 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712547 3.018469 2.496352 3.709270 1.398292 22 C 5.963304 4.394559 3.763941 2.447042 2.416782 23 C 6.305993 5.195786 4.258153 1.427686 2.792062 24 C 5.520994 4.935155 3.752753 2.447905 2.416838 25 C 4.140482 3.757791 2.478376 3.711029 1.397696 26 C 3.835236 6.192374 5.727607 10.276224 6.743218 27 C 4.831428 7.193719 6.540888 10.560147 7.378068 28 C 6.074135 8.471120 7.884683 11.904875 8.754092 29 C 6.521385 8.909120 8.511747 12.921324 9.526840 30 C 5.825329 8.127923 7.909868 12.698409 9.050877 31 C 4.495995 6.775060 6.558800 11.439572 7.717104 32 H 7.044161 8.467628 7.696357 10.057666 7.993662 33 H 5.482359 7.202596 7.028126 11.452198 8.019008 34 H 2.496699 4.242050 3.231399 7.103545 3.825669 35 H 2.116862 4.256750 4.325283 9.776741 5.690561 36 H 3.480043 1.076064 2.205936 6.596147 2.931923 37 H 4.821527 2.724503 2.720693 4.572131 2.154554 38 H 6.850711 5.055127 4.635665 2.665218 3.396874 39 H 6.158584 5.872343 4.619220 2.667326 3.396753 40 H 3.755213 4.025691 2.674449 4.583196 2.142991 41 H 4.854063 7.113352 6.283595 9.830539 6.939751 42 H 7.578837 9.968886 9.583963 13.944747 10.595662 43 H 6.468628 8.673087 8.597225 13.567636 9.808979 44 H 3.048888 4.665090 4.601946 9.545460 5.747025 45 H 2.623877 3.921950 3.447462 7.860596 4.309537 46 H 2.745580 4.788904 4.146482 8.476560 5.019916 47 H 2.700008 4.528858 4.396402 9.376449 5.559550 48 H 3.427347 5.715004 5.377456 10.153999 6.477987 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012756 9.055326 9.014343 7.910083 6.698315 27 C 8.711408 9.628080 9.391615 8.171449 7.077127 28 C 10.088291 11.009960 10.756328 9.517867 8.443372 29 C 10.818243 11.836981 11.712193 10.533808 9.381864 30 C 10.271371 11.383814 11.419652 10.339564 9.106197 31 C 8.914006 10.045503 10.136037 9.105294 7.844638 32 H 8.885778 9.449476 9.195021 8.331497 7.694885 33 H 8.971345 10.023922 10.224418 9.401987 8.275220 34 H 5.160332 6.037521 5.860443 4.727922 3.549588 35 H 6.797826 8.060855 8.379135 7.515108 6.143220 36 H 2.914584 4.237211 5.264646 5.281277 4.286540 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296102 9.100715 8.731258 7.454524 6.457870 42 H 11.893281 12.903473 12.753143 11.555306 10.422642 43 H 10.977751 12.140524 12.261852 11.232163 9.968886 44 H 6.694117 7.868451 8.214056 7.466120 6.219147 45 H 5.285843 6.338273 6.570781 5.815879 4.650952 46 H 6.373845 7.347604 7.216179 6.057977 4.837720 47 H 6.757796 7.899578 8.039792 7.069615 5.768692 48 H 7.786299 8.873258 8.855641 7.735884 6.465805 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174324 5.768825 6.330420 6.324698 33 H 3.350746 4.241770 4.665105 4.385982 3.517367 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032100 36 H 7.235575 8.262394 9.532874 9.935542 9.105917 37 H 8.310894 9.147143 10.505836 11.119987 10.450202 38 H 10.030561 10.650309 12.032876 12.827320 12.325712 39 H 8.136524 8.216134 9.515030 10.625675 10.571232 40 H 5.880882 6.139383 7.486969 8.480758 8.301557 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359574 3.615954 4.721692 5.487575 5.324605 47 H 3.997810 4.616204 5.527939 5.915382 5.449042 48 H 2.664454 3.042318 3.799661 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335168 5.210199 0.000000 35 H 2.797452 7.017053 4.408718 3.506186 0.000000 36 H 7.756706 9.312454 8.044087 5.277436 5.197339 37 H 9.075136 9.309724 9.028935 5.700635 6.818891 38 H 10.973150 10.250745 10.820442 7.063395 8.932379 39 H 9.408867 8.363030 9.784449 4.992172 8.045146 40 H 7.096892 7.194395 7.758645 2.738013 5.590536 41 H 3.357738 5.078010 4.935923 3.150638 4.414766 42 H 3.376615 7.020075 5.159061 6.903257 5.942122 43 H 2.128750 7.008738 3.760240 6.533407 4.522529 44 H 2.962870 5.150191 2.558230 3.528480 2.456104 45 H 4.131931 4.666074 3.717797 2.380896 3.252348 46 H 4.351819 7.433073 6.367170 2.574650 3.053682 47 H 4.501207 8.585473 6.689741 3.864958 2.512793 48 H 3.200030 7.614894 5.754168 3.670504 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278123 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294774 4.942075 4.287950 0.000000 40 H 4.757090 4.283378 4.941617 2.468957 0.000000 41 H 8.186645 8.843662 10.146937 7.394912 5.468666 42 H 10.990614 12.198371 13.898493 11.608733 9.502249 43 H 9.597975 11.071196 13.048286 11.517989 9.210540 44 H 5.527584 6.687951 8.667967 8.014752 5.811976 45 H 4.821147 5.458618 7.180061 6.351173 4.310423 46 H 5.805925 6.817175 8.371366 6.278893 3.955863 47 H 5.431212 6.953970 8.829570 7.477522 5.104130 48 H 6.719114 8.079165 9.864362 7.988251 5.618626 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380071 6.439973 6.187655 4.649092 4.322115 47 H 4.729280 6.819615 6.074926 4.773343 4.901182 48 H 3.322474 5.107265 4.707026 4.427716 4.772076 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703516 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676453819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278167554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000022 0.000014 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 1385. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000204 0.000001356 -0.000000006 2 9 0.000001380 0.000001681 0.000000582 3 9 0.000000464 0.000000295 0.000000098 4 8 -0.000000079 -0.000000196 -0.000000066 5 7 0.000001487 -0.000000238 0.000000699 6 7 0.000001214 -0.000001041 0.000000534 7 7 0.000002522 -0.000000631 0.000001134 8 7 -0.000000588 0.000000141 -0.000000369 9 7 -0.000002429 -0.000003318 -0.000001141 10 6 0.000001947 -0.000001207 0.000000933 11 6 0.000002033 -0.000000248 0.000001051 12 6 0.000000937 0.000000195 0.000000432 13 6 0.000000270 0.000000529 0.000000033 14 6 -0.000000107 0.000001071 -0.000000126 15 6 -0.000000739 0.000001400 -0.000000343 16 6 -0.000000278 0.000000858 -0.000000187 17 6 -0.000000680 0.000000648 -0.000000320 18 6 -0.000000929 0.000000137 -0.000000244 19 6 -0.000002035 -0.000002852 -0.000000929 20 6 -0.000001151 -0.000000697 -0.000000458 21 6 -0.000001187 -0.000000878 -0.000000574 22 6 -0.000001561 -0.000001567 -0.000000746 23 6 -0.000001833 -0.000002044 -0.000000805 24 6 -0.000001660 -0.000001884 -0.000000768 25 6 -0.000001505 -0.000001115 -0.000000716 26 6 0.000000546 0.000000765 0.000000273 27 6 0.000000333 0.000000400 0.000000215 28 6 0.000000539 0.000000675 0.000000420 29 6 0.000001079 0.000001319 0.000000441 30 6 0.000001299 0.000001634 0.000000668 31 6 0.000001072 0.000001338 0.000000569 32 1 0.000001996 -0.000001836 0.000000928 33 1 0.000002245 0.000000546 0.000001054 34 1 -0.000000334 -0.000000383 -0.000000106 35 1 0.000000225 0.000001623 0.000000109 36 1 -0.000000649 0.000000771 -0.000000414 37 1 -0.000000929 -0.000000548 -0.000000466 38 1 -0.000001539 -0.000001734 -0.000000730 39 1 -0.000001938 -0.000002248 -0.000000933 40 1 -0.000001367 -0.000000996 -0.000000699 41 1 -0.000000003 -0.000000093 -0.000000032 42 1 0.000001254 0.000001495 0.000000572 43 1 0.000001697 0.000002115 0.000000788 44 1 0.000001201 0.000000740 0.000000576 45 1 0.000000764 -0.000000122 0.000000364 46 1 -0.000001082 0.000000811 -0.000000513 47 1 -0.000001087 0.000001761 -0.000000504 48 1 -0.000000612 0.000001570 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001114 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 0.000000048 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= 4.37D-11 DEPred=-1.62D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00176 0.00280 0.00357 0.00686 Eigenvalues --- 0.00859 0.01131 0.01333 0.01690 0.01739 Eigenvalues --- 0.01833 0.01870 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02229 0.02233 Eigenvalues --- 0.02244 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02426 Eigenvalues --- 0.02517 0.02622 0.02896 0.03749 0.04569 Eigenvalues --- 0.04936 0.05016 0.05368 0.05466 0.05596 Eigenvalues --- 0.05701 0.05984 0.06470 0.06738 0.07250 Eigenvalues --- 0.07598 0.08184 0.08336 0.09542 0.12785 Eigenvalues --- 0.14925 0.15612 0.15772 0.15921 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16025 0.16070 0.16225 0.16718 0.17160 Eigenvalues --- 0.19083 0.19554 0.20822 0.22041 0.22214 Eigenvalues --- 0.22779 0.22903 0.23009 0.23751 0.24148 Eigenvalues --- 0.24360 0.24603 0.24878 0.24993 0.25002 Eigenvalues --- 0.25452 0.25617 0.25935 0.26089 0.27512 Eigenvalues --- 0.29611 0.29771 0.30426 0.30969 0.32269 Eigenvalues --- 0.33562 0.34517 0.34711 0.34993 0.35037 Eigenvalues --- 0.35108 0.35185 0.35406 0.35847 0.35951 Eigenvalues --- 0.35991 0.36011 0.36020 0.36039 0.36190 Eigenvalues --- 0.36459 0.36467 0.36543 0.37201 0.38368 Eigenvalues --- 0.39143 0.40968 0.41600 0.42447 0.42919 Eigenvalues --- 0.43443 0.44148 0.46122 0.46329 0.47083 Eigenvalues --- 0.47270 0.47608 0.47991 0.48123 0.48327 Eigenvalues --- 0.48824 0.50202 0.51005 0.52313 0.52806 Eigenvalues --- 0.53135 0.53753 0.54799 0.56071 0.60909 Eigenvalues --- 0.64018 0.69385 1.28954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.22036097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39732 0.60268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 -0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12052 -0.00000 0.00000 -0.00000 0.00000 3.12052 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-2.444074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092296 6.695094 2 9 0 -1.721949 11.017703 3.033569 3 9 0 2.311688 9.208286 -0.085582 4 8 0 1.182236 8.320718 4.471591 5 7 0 1.081372 11.279535 4.988729 6 7 0 2.355789 11.068397 5.374961 7 7 0 2.181676 13.006238 4.224086 8 7 0 -0.474762 7.323549 6.509807 9 7 0 3.565055 4.010533 12.040682 10 6 0 2.971509 12.130633 4.894062 11 6 0 0.999559 12.431914 4.301576 12 6 0 0.044963 10.310219 5.235653 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252579 8.310136 4.388829 15 6 0 -1.247073 7.079945 3.480819 16 6 0 -1.420927 7.886514 5.817135 17 6 0 -2.169438 7.369973 8.065339 18 6 0 -0.874233 7.027268 7.792965 19 6 0 2.814060 4.523569 11.322368 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192538 6.308638 10.084393 22 6 0 0.700508 5.696735 10.942112 23 6 0 1.887081 5.154643 10.438772 24 6 0 2.164362 5.234334 9.071824 25 6 0 1.261858 5.845911 8.221752 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217021 9.191710 1.985636 28 6 0 1.306615 9.651815 0.684949 29 6 0 0.400638 10.547857 0.149012 30 6 0 -0.631536 11.001403 0.958246 31 6 0 -0.717791 10.539228 2.255859 32 1 0 4.028131 12.282173 5.038559 33 1 0 0.071159 12.800428 3.897908 34 1 0 1.026357 7.880755 5.322891 35 1 0 -2.084114 8.960739 4.117921 36 1 0 -2.727428 7.222469 8.973525 37 1 0 -1.096372 6.741492 10.489475 38 1 0 0.491463 5.641204 12.000469 39 1 0 3.081867 4.815619 8.684639 40 1 0 1.469377 5.902926 7.163657 41 1 0 1.944195 8.496030 2.372377 42 1 0 0.507751 10.883005 -0.871663 43 1 0 -1.364384 11.708308 0.598528 44 1 0 -0.909885 10.827893 5.198370 45 1 0 0.190821 9.913834 6.237838 46 1 0 -0.389449 6.452569 3.715215 47 1 0 -2.156660 6.498613 3.621125 48 1 0 -1.184041 7.378475 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832627 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378405 3.427801 5.617151 3.005362 0.000000 6 N 6.183109 4.702408 5.768838 3.121385 1.348293 7 N 7.488890 4.539812 5.745832 4.797316 2.185601 8 N 2.551585 5.223646 7.403762 2.809682 4.514981 9 N 9.329650 12.577000 13.252692 9.030318 10.427708 10 C 7.350848 5.169971 5.811397 4.230299 2.075077 11 C 6.306615 3.318801 5.600055 4.118763 1.344191 12 C 3.965628 2.910617 5.887941 2.415635 1.440378 13 C 3.993354 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790598 2.436244 3.824204 15 C 3.753795 3.991425 5.469354 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296550 17 C 1.712920 6.230962 9.481423 5.005263 5.942892 18 C 2.538949 6.268497 8.773736 4.115046 5.456181 19 C 8.173506 11.465311 12.342621 8.000896 9.421267 20 C 3.976222 7.543759 9.507660 4.791883 6.230384 21 C 4.690740 8.615597 10.867727 6.118988 7.231767 22 C 6.061743 9.834941 11.684902 6.998928 8.170403 23 C 6.750406 10.111261 11.286024 6.791765 8.238108 24 C 6.282664 9.220157 9.983591 5.626054 7.374889 25 C 4.970312 7.909980 9.023276 4.493853 6.325289 26 C 5.199207 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634352 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345548 4.925012 4.941823 30 C 6.820816 2.344404 3.601030 4.776970 4.388190 31 C 5.519010 1.357241 4.053578 3.666246 3.354642 32 H 8.264876 6.219509 6.217056 4.910569 3.113062 33 H 6.230797 2.672158 5.813059 4.650957 2.126861 34 H 4.165290 4.757586 5.715417 0.970864 3.415611 35 H 2.839518 2.353313 6.087182 3.347201 4.019381 36 H 2.444970 7.120244 10.554790 6.062923 6.844366 37 H 4.413351 8.617880 11.381203 6.625778 7.456179 38 H 6.757350 10.686966 12.732240 8.021282 9.016833 39 H 7.105369 9.668354 9.838977 5.800352 7.709989 40 H 4.910260 7.307744 8.011638 3.629791 5.812811 41 H 6.505545 4.498513 2.585328 2.240093 3.916333 42 H 8.755659 4.498949 2.583950 5.964111 5.901735 43 H 7.252861 2.556210 4.497958 5.741225 5.043753 44 H 3.699608 2.319880 6.397016 3.345311 2.052568 45 H 3.617280 3.891601 6.706826 2.576926 2.053897 46 H 4.227869 4.804231 5.416288 2.555833 5.204301 47 H 3.541573 4.577813 6.406882 3.897639 5.934005 48 H 4.647250 3.726994 4.682563 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676387 0.000000 9 N 9.783026 11.997317 7.608335 0.000000 10 C 1.318605 1.356241 6.131514 10.833397 0.000000 11 C 2.202429 1.316532 5.757195 11.721569 2.080961 12 C 2.436013 3.585712 3.288431 9.918947 3.463417 13 C 3.210065 4.413989 2.959540 9.974464 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135375 10.288300 6.730760 16 C 4.958173 6.459731 1.300751 8.866554 6.177224 17 C 6.433829 8.090420 2.300817 7.744262 7.690917 18 C 5.710562 7.604181 1.376174 6.844784 7.016958 19 C 8.855306 11.078863 6.466605 1.158954 9.960689 20 C 6.186064 8.270713 2.455428 5.378699 7.481502 21 C 7.164358 9.210751 3.726574 4.819529 8.417027 22 C 7.911251 10.037658 4.865502 3.500823 9.117642 23 C 7.799638 10.017817 5.071411 2.586639 8.976871 24 C 6.909395 9.159878 4.230098 3.503390 8.103340 25 C 6.047749 8.252132 2.851319 4.822609 7.313970 26 C 3.657752 4.167874 4.416633 11.330327 4.285460 27 C 4.038102 4.526792 5.178830 11.552567 4.491596 28 C 5.010358 4.954128 6.520974 12.879336 5.160722 29 C 5.603938 5.081532 7.184860 13.934201 5.624061 30 C 5.332539 4.753866 6.661158 13.758780 5.454149 31 C 4.410863 4.285670 5.338139 12.518362 4.806622 32 H 2.093596 2.144069 6.857737 10.847313 1.077169 33 H 3.225082 2.145468 6.092310 12.480958 3.138945 34 H 3.454152 5.367748 1.993140 8.157961 4.693503 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319831 8.950333 3.339854 7.701904 8.556282 37 H 7.536430 9.447102 4.069759 5.620791 8.769215 38 H 8.765130 10.843094 5.823336 3.479609 9.938025 39 H 7.111848 9.369798 4.865101 3.484919 8.239543 40 H 5.537802 7.720459 2.495068 5.635459 6.796454 41 H 3.975172 4.881311 4.934004 10.780677 4.541432 42 H 6.516896 5.768606 8.253555 14.943448 6.392986 43 H 6.087979 5.234868 7.413553 14.645068 6.118002 44 H 3.279277 3.905403 3.766912 10.645127 4.105479 45 H 2.600896 4.193050 2.688223 8.939094 3.801599 46 H 5.621117 7.058344 2.928418 9.534938 6.702695 47 H 6.657407 7.844355 3.442933 10.479384 7.722573 48 H 5.897777 6.796855 4.135516 11.231563 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059156 4.642816 4.775069 3.904006 4.685370 18 C 6.701574 4.261753 4.243118 3.657463 4.328555 19 C 10.729672 8.843151 8.893761 8.885359 9.193353 20 C 7.539973 5.241859 5.256239 4.914149 5.440376 21 C 8.506267 6.291211 6.504412 6.129366 6.731578 22 C 9.463022 7.367337 7.566662 7.320515 7.834363 23 C 9.560938 7.552867 7.595343 7.511085 7.870375 24 C 8.713047 6.706166 6.560961 6.562506 6.804668 25 C 7.668899 5.507056 5.307306 5.204430 5.504000 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988708 3.631445 2.524607 3.556885 3.573078 28 C 4.572005 4.768037 3.792937 4.697691 4.577415 29 C 4.599148 5.104596 4.333169 5.071151 5.083533 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707017 5.885204 34 H 4.664424 2.621648 1.920090 2.500077 3.033645 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928168 5.584983 5.825535 4.937372 5.690482 37 H 8.663943 6.452991 6.799774 6.301026 7.018441 38 H 10.278369 8.231756 8.528925 8.252390 8.813451 39 H 9.030791 7.163024 6.898071 7.032286 7.137690 40 H 7.144222 5.017009 4.583694 4.572020 4.725226 41 H 4.483896 3.885449 2.719273 3.784178 3.663077 42 H 5.422490 6.151550 5.412470 6.114834 6.040428 43 H 4.452460 5.044190 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166500 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447905 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743219 27 C 4.831428 7.193721 6.540889 10.560144 7.378069 28 C 6.074134 8.471121 7.884684 11.904873 8.754092 29 C 6.521385 8.909123 8.511749 12.921321 9.526840 30 C 5.825330 8.127927 7.909870 12.698405 9.050877 31 C 4.495996 6.775065 6.558802 11.439568 7.717105 32 H 7.044162 8.467642 7.696360 10.057642 7.993658 33 H 5.482362 7.202610 7.028130 11.452183 8.019006 34 H 2.496699 4.242054 3.231401 7.103542 3.825669 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821532 2.724499 2.720694 4.572130 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158581 5.872346 4.619220 2.667327 3.396753 40 H 3.755210 4.025696 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283596 9.830537 6.939752 42 H 7.578837 9.968888 9.583964 13.944744 10.595663 43 H 6.468629 8.673092 8.597227 13.567632 9.808979 44 H 3.048892 4.665103 4.601950 9.545450 5.747024 45 H 2.623880 3.921965 3.447466 7.860584 4.309535 46 H 2.745581 4.788900 4.146485 8.476573 5.019923 47 H 2.700006 4.528848 4.396401 9.376460 5.559553 48 H 3.427346 5.714999 5.377457 10.154010 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012768 9.055336 9.014341 7.910068 6.698299 27 C 8.711419 9.628090 9.391613 8.171435 7.077113 28 C 10.088302 11.009970 10.756326 9.517855 8.443359 29 C 10.818255 11.836990 11.712191 10.533795 9.381851 30 C 10.271383 11.383823 11.419650 10.339550 9.106182 31 C 8.914018 10.045512 10.136033 9.105278 7.844623 32 H 8.885809 9.449498 9.195003 8.331440 7.694833 33 H 8.971369 10.023939 10.224407 9.401951 8.275185 34 H 5.160345 6.037531 5.860441 4.727907 3.549570 35 H 6.797829 8.060858 8.379135 7.515105 6.143216 36 H 2.914580 4.237209 5.264650 5.281283 4.286546 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296114 9.100724 8.731258 7.454511 6.457856 42 H 11.893292 12.903482 12.753142 11.555293 10.422629 43 H 10.977764 12.140533 12.261849 11.232148 9.968871 44 H 6.694137 7.868464 8.214048 7.466093 6.219120 45 H 5.285866 6.338288 6.570771 5.815846 4.650917 46 H 6.373846 7.347608 7.216191 6.057996 4.837740 47 H 6.757787 7.899574 8.039801 7.069636 5.768713 48 H 7.786300 8.873260 8.855650 7.735897 6.465818 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174325 5.768826 6.330421 6.324699 33 H 3.350748 4.241772 4.665107 4.385984 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032101 36 H 7.235579 8.262396 9.532876 9.935544 9.105922 37 H 8.310918 9.147165 10.505858 11.120010 10.450227 38 H 10.030577 10.650325 12.032892 12.827336 12.325728 39 H 8.136498 8.216110 9.515007 10.625651 10.571207 40 H 5.880852 6.139355 7.486943 8.480733 8.301531 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615949 4.721686 5.487570 5.324601 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664454 3.042317 3.799659 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335164 5.210198 0.000000 35 H 2.797453 7.017053 4.408721 3.506186 0.000000 36 H 7.756711 9.312472 8.044104 5.277440 5.197339 37 H 9.075161 9.309788 9.028986 5.700657 6.818899 38 H 10.973166 10.250790 10.820473 7.063410 8.932384 39 H 9.408842 8.362938 9.784391 4.992147 8.045140 40 H 7.096864 7.194306 7.758586 2.737972 5.590529 41 H 3.357738 5.078010 4.935924 3.150639 4.414765 42 H 3.376615 7.020076 5.159063 6.903257 5.942122 43 H 2.128750 7.008739 3.760242 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528479 2.456104 45 H 4.131931 4.666074 3.717797 2.380894 3.252348 46 H 4.351816 7.433070 6.367169 2.574654 3.053682 47 H 4.501207 8.585471 6.689743 3.864960 2.512794 48 H 3.200028 7.614894 5.754168 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452541 0.000000 39 H 6.294782 4.942075 4.287950 0.000000 40 H 4.757099 4.283378 4.941617 2.468956 0.000000 41 H 8.186647 8.843684 10.146952 7.394888 5.468638 42 H 10.990616 12.198393 13.898509 11.608710 9.502225 43 H 9.597980 11.071221 13.048302 11.517964 9.210514 44 H 5.527598 6.687992 8.667992 8.014711 5.811930 45 H 4.821162 5.458666 7.180089 6.351123 4.310362 46 H 5.805921 6.817170 8.371366 6.278918 3.955893 47 H 5.431200 6.953950 8.829559 7.477553 5.104167 48 H 6.719107 8.079162 9.864363 7.988269 5.618646 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380066 6.439967 6.187651 4.649092 4.322116 47 H 4.729277 6.819613 6.074925 4.773344 4.901182 48 H 3.322474 5.107262 4.707023 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676331183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278044933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000015 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1274 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3013 1522. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000227 0.000001440 -0.000000186 2 9 0.000001321 0.000001697 0.000000621 3 9 0.000000375 0.000000337 0.000000176 4 8 -0.000000100 -0.000000202 -0.000000041 5 7 0.000001387 -0.000000229 0.000000627 6 7 0.000001462 -0.000001096 0.000000700 7 7 0.000002301 -0.000000749 0.000001143 8 7 -0.000000739 0.000000179 -0.000000290 9 7 -0.000002425 -0.000003345 -0.000001146 10 6 0.000001912 -0.000001197 0.000000877 11 6 0.000002131 0.000000042 0.000000947 12 6 0.000000888 0.000000143 0.000000451 13 6 0.000000312 0.000000429 0.000000157 14 6 -0.000000149 0.000001089 0.000000010 15 6 -0.000000762 0.000001339 -0.000000358 16 6 -0.000000304 0.000000845 -0.000000194 17 6 -0.000000570 0.000000661 -0.000000282 18 6 -0.000000681 0.000000014 -0.000000328 19 6 -0.000001876 -0.000002947 -0.000000741 20 6 -0.000001123 -0.000000668 -0.000000600 21 6 -0.000001208 -0.000000822 -0.000000667 22 6 -0.000001655 -0.000001475 -0.000000616 23 6 -0.000001852 -0.000002020 -0.000000958 24 6 -0.000001763 -0.000001852 -0.000001042 25 6 -0.000001515 -0.000001157 -0.000000637 26 6 0.000000577 0.000000757 0.000000294 27 6 0.000000384 0.000000397 0.000000143 28 6 0.000000578 0.000000700 0.000000278 29 6 0.000001084 0.000001285 0.000000518 30 6 0.000001341 0.000001623 0.000000605 31 6 0.000001067 0.000001369 0.000000479 32 1 0.000001984 -0.000001860 0.000000948 33 1 0.000002295 0.000000502 0.000001083 34 1 -0.000000333 -0.000000335 -0.000000163 35 1 0.000000246 0.000001612 0.000000105 36 1 -0.000000719 0.000000747 -0.000000292 37 1 -0.000000947 -0.000000475 -0.000000422 38 1 -0.000001518 -0.000001706 -0.000000655 39 1 -0.000001948 -0.000002306 -0.000000911 40 1 -0.000001395 -0.000001055 -0.000000631 41 1 -0.000000004 -0.000000086 0.000000001 42 1 0.000001256 0.000001486 0.000000602 43 1 0.000001695 0.000002108 0.000000797 44 1 0.000001230 0.000000731 0.000000572 45 1 0.000000748 -0.000000111 0.000000355 46 1 -0.000001097 0.000000820 -0.000000523 47 1 -0.000001061 0.000001779 -0.000000513 48 1 -0.000000605 0.000001560 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000048 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= -3.09D-11 DEPred=-2.44D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00244 0.00275 0.00346 0.00684 Eigenvalues --- 0.00857 0.01132 0.01336 0.01689 0.01726 Eigenvalues --- 0.01830 0.01869 0.01934 0.02113 0.02124 Eigenvalues --- 0.02182 0.02192 0.02220 0.02230 0.02233 Eigenvalues --- 0.02243 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02426 Eigenvalues --- 0.02517 0.02621 0.02896 0.03743 0.04569 Eigenvalues --- 0.04844 0.05006 0.05367 0.05448 0.05596 Eigenvalues --- 0.05701 0.05992 0.06460 0.06726 0.07168 Eigenvalues --- 0.07545 0.08177 0.08272 0.09538 0.12783 Eigenvalues --- 0.14840 0.15582 0.15770 0.15921 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16025 0.16070 0.16213 0.16703 0.17161 Eigenvalues --- 0.19073 0.19567 0.20820 0.22039 0.22130 Eigenvalues --- 0.22775 0.22867 0.23026 0.23752 0.24125 Eigenvalues --- 0.24363 0.24604 0.24848 0.24991 0.25002 Eigenvalues --- 0.25389 0.25582 0.25932 0.26081 0.27506 Eigenvalues --- 0.29544 0.29761 0.30429 0.30956 0.32262 Eigenvalues --- 0.33561 0.34528 0.34705 0.34994 0.35037 Eigenvalues --- 0.35108 0.35182 0.35402 0.35848 0.35951 Eigenvalues --- 0.35990 0.36013 0.36021 0.36036 0.36190 Eigenvalues --- 0.36458 0.36464 0.36550 0.37198 0.38355 Eigenvalues --- 0.39139 0.40947 0.41644 0.42496 0.42900 Eigenvalues --- 0.43382 0.44132 0.46115 0.46272 0.47087 Eigenvalues --- 0.47267 0.47607 0.47994 0.48101 0.48327 Eigenvalues --- 0.48821 0.50156 0.50899 0.52276 0.52806 Eigenvalues --- 0.53118 0.53741 0.54784 0.56039 0.60882 Eigenvalues --- 0.64004 0.69274 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.27913921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53243 0.46757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 -0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 -0.00000 0.00000 -0.00000 1.89588 A20 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A25 1.93895 0.00000 -0.00000 0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 -0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 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0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12052 -0.00000 -0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-1.096037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092301 6.695095 2 9 0 -1.721951 11.017699 3.033567 3 9 0 2.311694 9.208292 -0.085579 4 8 0 1.182238 8.320720 4.471593 5 7 0 1.081367 11.279537 4.988731 6 7 0 2.355784 11.068403 5.374963 7 7 0 2.181666 13.006244 4.224089 8 7 0 -0.474761 7.323546 6.509806 9 7 0 3.565051 4.010524 12.040680 10 6 0 2.971501 12.130641 4.894065 11 6 0 0.999550 12.431916 4.301578 12 6 0 0.044960 10.310218 5.235654 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252577 8.310133 4.388827 15 6 0 -1.247067 7.079941 3.480818 16 6 0 -1.420926 7.886512 5.817134 17 6 0 -2.169434 7.369979 8.065340 18 6 0 -0.874232 7.027268 7.792964 19 6 0 2.814057 4.523562 11.322367 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192527 6.308656 10.084395 22 6 0 0.700517 5.696752 10.942115 23 6 0 1.887079 5.154638 10.438770 24 6 0 2.164351 5.234310 9.071820 25 6 0 1.261848 5.845890 8.221748 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217024 9.191713 1.985637 28 6 0 1.306619 9.651819 0.684950 29 6 0 0.400641 10.547859 0.149013 30 6 0 -0.631535 11.001403 0.958246 31 6 0 -0.717791 10.539226 2.255858 32 1 0 4.028122 12.282184 5.038562 33 1 0 0.071150 12.800428 3.897910 34 1 0 1.026358 7.880755 5.322891 35 1 0 -2.084113 8.960734 4.117918 36 1 0 -2.727423 7.222477 8.973527 37 1 0 -1.096352 6.741528 10.489479 38 1 0 0.491480 5.641235 12.000474 39 1 0 3.081847 4.815579 8.684632 40 1 0 1.469359 5.902891 7.163650 41 1 0 1.944200 8.496035 2.372379 42 1 0 0.507754 10.883008 -0.871662 43 1 0 -1.364385 11.708306 0.598527 44 1 0 -0.909890 10.827890 5.198370 45 1 0 0.190819 9.913833 6.237838 46 1 0 -0.389443 6.452568 3.715216 47 1 0 -2.156653 6.498608 3.621123 48 1 0 -1.184033 7.378471 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832621 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654747 4.216151 4.778208 0.000000 5 N 5.378397 3.427800 5.617151 3.005363 0.000000 6 N 6.183102 4.702407 5.768836 3.121386 1.348293 7 N 7.488881 4.539811 5.745832 4.797317 2.185601 8 N 2.551585 5.223647 7.403763 2.809683 4.514983 9 N 9.329650 12.577002 13.252693 9.030320 10.427715 10 C 7.350840 5.169969 5.811396 4.230300 2.075077 11 C 6.306606 3.318800 5.600056 4.118764 1.344191 12 C 3.965621 2.910617 5.887940 2.415635 1.440378 13 C 3.993351 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753799 3.991426 5.469355 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296549 17 C 1.712921 6.230958 9.481423 5.005261 5.942885 18 C 2.538949 6.268495 8.773736 4.115045 5.456179 19 C 8.173506 11.465312 12.342621 8.000897 9.421272 20 C 3.976221 7.543759 9.507660 4.791883 6.230385 21 C 4.690740 8.615590 10.867722 6.118981 7.231753 22 C 6.061743 9.834936 11.684898 6.998923 8.170393 23 C 6.750405 10.111262 11.286024 6.791766 8.238112 24 C 6.282663 9.220164 9.983597 5.626061 7.374906 25 C 4.970311 7.909987 9.023281 4.493861 6.325306 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341868 4.015713 4.606813 29 C 7.731748 3.612035 2.345549 4.925012 4.941822 30 C 6.820814 2.344404 3.601030 4.776970 4.388189 31 C 5.519007 1.357241 4.053578 3.666246 3.354642 32 H 8.264868 6.219508 6.217054 4.910571 3.113062 33 H 6.230786 2.672157 5.813060 4.650958 2.126861 34 H 4.165288 4.757586 5.715417 0.970864 3.415613 35 H 2.839518 2.353313 6.087182 3.347201 4.019381 36 H 2.444970 7.120240 10.554789 6.062921 6.844357 37 H 4.413352 8.617867 11.381193 6.625766 7.456153 38 H 6.757350 10.686957 12.732233 8.021274 9.016815 39 H 7.105368 9.668366 9.838987 5.800364 7.710017 40 H 4.910259 7.307757 8.011650 3.629809 5.812843 41 H 6.505544 4.498513 2.585328 2.240094 3.916333 42 H 8.755657 4.498949 2.583950 5.964111 5.901734 43 H 7.252858 2.556210 4.497958 5.741225 5.043752 44 H 3.699598 2.319880 6.397016 3.345311 2.052568 45 H 3.617273 3.891601 6.706826 2.576926 2.053897 46 H 4.227873 4.804232 5.416291 2.555833 5.204302 47 H 3.541581 4.577813 6.406883 3.897639 5.934005 48 H 4.647254 3.726995 4.682564 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676389 0.000000 9 N 9.783035 11.997326 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833407 0.000000 11 C 2.202429 1.316532 5.757197 11.721576 2.080961 12 C 2.436013 3.585712 3.288433 9.918950 3.463417 13 C 3.210066 4.413989 2.959541 9.974465 4.227991 14 C 4.647665 5.820191 2.465137 10.012344 5.717900 15 C 5.698784 6.886924 3.135373 10.288296 6.730761 16 C 4.958173 6.459730 1.300751 8.866554 6.177223 17 C 6.433823 8.090412 2.300817 7.744262 7.690910 18 C 5.710561 7.604179 1.376173 6.844784 7.016957 19 C 8.855313 11.078870 6.466605 1.158954 9.960698 20 C 6.186065 8.270714 2.455428 5.378699 7.481504 21 C 7.164344 9.210736 3.726573 4.819529 8.417012 22 C 7.911241 10.037647 4.865501 3.500823 9.117631 23 C 7.799644 10.017822 5.071411 2.586639 8.976878 24 C 6.909417 9.159899 4.230099 3.503391 8.103363 25 C 6.047770 8.252152 2.851320 4.822609 7.313992 26 C 3.657751 4.167874 4.416634 11.330329 4.285460 27 C 4.038102 4.526792 5.178831 11.552569 4.491596 28 C 5.010357 4.954128 6.520975 12.879337 5.160720 29 C 5.603936 5.081531 7.184860 13.934202 5.624059 30 C 5.332537 4.753864 6.661158 13.758782 5.454147 31 C 4.410862 4.285669 5.338140 12.518364 4.806621 32 H 2.093596 2.144069 6.857741 10.847324 1.077169 33 H 3.225082 2.145468 6.092312 12.480964 3.138945 34 H 3.454154 5.367750 1.993141 8.157962 4.693506 35 H 5.072979 5.879991 3.315347 10.917316 6.017469 36 H 7.319823 8.950324 3.339854 7.701903 8.556274 37 H 7.536403 9.447073 4.069757 5.620791 8.769186 38 H 8.765111 10.843074 5.823335 3.479609 9.938004 39 H 7.111883 9.369833 4.865103 3.484919 8.239581 40 H 5.537840 7.720494 2.495071 5.635459 6.796493 41 H 3.975172 4.881312 4.934005 10.780678 4.541432 42 H 6.516894 5.768604 8.253555 14.943449 6.392984 43 H 6.087978 5.234866 7.413553 14.645069 6.118000 44 H 3.279277 3.905403 3.766912 10.645130 4.105478 45 H 2.600896 4.193050 2.688225 8.939098 3.801599 46 H 5.621118 7.058345 2.928415 9.534933 6.702696 47 H 6.657407 7.844356 3.442930 10.479380 7.722573 48 H 5.897776 6.796856 4.135514 11.231559 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505241 1.499285 2.477731 17 C 7.059149 4.642809 4.775067 3.904006 4.685373 18 C 6.701571 4.261750 4.243117 3.657463 4.328555 19 C 10.729678 8.843154 8.893762 8.885359 9.193350 20 C 7.539973 5.241858 5.256239 4.914148 5.440375 21 C 8.506253 6.291199 6.504406 6.129364 6.731579 22 C 9.463012 7.367328 7.566657 7.320513 7.834363 23 C 9.560942 7.552869 7.595344 7.511085 7.870372 24 C 8.713065 6.706179 6.560968 6.562507 6.804662 25 C 7.668917 5.507069 5.307314 5.204431 5.503994 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988708 3.631445 2.524607 3.556886 3.573079 28 C 4.572005 4.768036 3.792937 4.697692 4.577416 29 C 4.599148 5.104596 4.333169 5.071151 5.083534 30 C 3.985559 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126399 6.639663 7.570833 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664426 2.621649 1.920091 2.500077 3.033644 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928159 5.584976 5.825532 4.937372 5.690485 37 H 8.663916 6.452970 6.799762 6.301022 7.018444 38 H 10.278350 8.231742 8.528917 8.252388 8.813453 39 H 9.030820 7.163043 6.898082 7.032287 7.137682 40 H 7.144253 5.017033 4.583709 4.572022 4.725216 41 H 4.483897 3.885449 2.719273 3.784178 3.663078 42 H 5.422490 6.151550 5.412470 6.114834 6.040430 43 H 4.452459 5.044189 4.676144 5.091803 5.453726 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496353 3.709271 1.398292 22 C 5.963305 4.394559 3.763942 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192375 5.727608 10.276221 6.743218 27 C 4.831428 7.193720 6.540889 10.560145 7.378069 28 C 6.074134 8.471121 7.884684 11.904874 8.754092 29 C 6.521385 8.909121 8.511748 12.921323 9.526840 30 C 5.825330 8.127924 7.909869 12.698407 9.050877 31 C 4.495995 6.775063 6.558801 11.439569 7.717104 32 H 7.044162 8.467635 7.696359 10.057652 7.993660 33 H 5.482360 7.202602 7.028127 11.452188 8.019006 34 H 2.496699 4.242052 3.231400 7.103543 3.825669 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821529 2.724501 2.720694 4.572131 2.154555 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667327 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854063 7.113353 6.283596 9.830538 6.939752 42 H 7.578837 9.968887 9.583964 13.944745 10.595663 43 H 6.468629 8.673089 8.597226 13.567633 9.808978 44 H 3.048889 4.665096 4.601947 9.545453 5.747023 45 H 2.623879 3.921958 3.447464 7.860588 4.309535 46 H 2.745580 4.788903 4.146484 8.476569 5.019921 47 H 2.700007 4.528853 4.396402 9.376456 5.559552 48 H 3.427346 5.715001 5.377457 10.154006 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012762 9.055331 9.014341 7.910075 6.698306 27 C 8.711414 9.628085 9.391614 8.171441 7.077119 28 C 10.088297 11.009965 10.756327 9.517860 8.443365 29 C 10.818249 11.836985 11.712192 10.533801 9.381857 30 C 10.271377 11.383818 11.419650 10.339556 9.106189 31 C 8.914012 10.045507 10.136034 9.105285 7.844630 32 H 8.885794 9.449487 9.195010 8.331466 7.694857 33 H 8.971356 10.023929 10.224410 9.401966 8.275200 34 H 5.160339 6.037526 5.860442 4.727914 3.549578 35 H 6.797827 8.060857 8.379135 7.515106 6.143218 36 H 2.914583 4.237210 5.264649 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296109 9.100720 8.731258 7.454517 6.457863 42 H 11.893286 12.903477 12.753142 11.555299 10.422635 43 H 10.977757 12.140528 12.261850 11.232154 9.968877 44 H 6.694126 7.868456 8.214050 7.466104 6.219131 45 H 5.285854 6.338280 6.570774 5.815859 4.650932 46 H 6.373847 7.347607 7.216187 6.057988 4.837731 47 H 6.757792 7.899577 8.039797 7.069627 5.768703 48 H 7.786300 8.873260 8.855646 7.735892 6.465812 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768824 6.330418 6.324697 33 H 3.350749 4.241773 4.665108 4.385984 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032101 36 H 7.235576 8.262395 9.532875 9.935543 9.105919 37 H 8.310906 9.147155 10.505848 11.119999 10.450215 38 H 10.030569 10.650318 12.032884 12.827328 12.325719 39 H 8.136510 8.216121 9.515017 10.625662 10.571218 40 H 5.880866 6.139368 7.486955 8.480745 8.301543 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224166 4.252792 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359573 3.615951 4.721689 5.487573 5.324603 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042318 3.799660 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017053 4.408720 3.506187 0.000000 36 H 7.756709 9.312464 8.044094 5.277438 5.197339 37 H 9.075149 9.309758 9.028960 5.700647 6.818896 38 H 10.973158 10.250768 10.820456 7.063403 8.932382 39 H 9.408853 8.362981 9.784417 4.992158 8.045143 40 H 7.096876 7.194348 7.758613 2.737990 5.590532 41 H 3.357738 5.078010 4.935925 3.150639 4.414765 42 H 3.376615 7.020074 5.159064 6.903257 5.942122 43 H 2.128750 7.008736 3.760242 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528479 2.456104 45 H 4.131931 4.666074 3.717797 2.380895 3.252349 46 H 4.351818 7.433071 6.367170 2.574652 3.053682 47 H 4.501208 8.585472 6.689742 3.864959 2.512794 48 H 3.200029 7.614894 5.754169 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692981 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186646 8.843674 10.146945 7.394899 5.468652 42 H 10.990615 12.198382 13.898501 11.608721 9.502236 43 H 9.597977 11.071208 13.048294 11.517975 9.210526 44 H 5.527589 6.687971 8.667978 8.014728 5.811950 45 H 4.821154 5.458642 7.180074 6.351145 4.310389 46 H 5.805924 6.817174 8.371367 6.278907 3.955880 47 H 5.431206 6.953960 8.829565 7.477539 5.104150 48 H 6.719111 8.079164 9.864363 7.988261 5.618637 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233622 4.705343 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649092 4.322116 47 H 4.729278 6.819615 6.074926 4.773344 4.901182 48 H 3.322474 5.107264 4.707024 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676817644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278531382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2837 1535. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3058 757. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000261 0.000001390 -0.000000052 2 9 0.000001330 0.000001697 0.000000617 3 9 0.000000377 0.000000331 0.000000164 4 8 -0.000000108 -0.000000194 -0.000000065 5 7 0.000001538 -0.000000291 0.000000676 6 7 0.000001258 -0.000001016 0.000000611 7 7 0.000002415 -0.000000613 0.000001087 8 7 -0.000000564 0.000000162 -0.000000265 9 7 -0.000002417 -0.000003344 -0.000001134 10 6 0.000001933 -0.000001319 0.000000942 11 6 0.000001997 -0.000000138 0.000001031 12 6 0.000000964 0.000000249 0.000000452 13 6 0.000000345 0.000000484 0.000000147 14 6 -0.000000086 0.000001095 -0.000000110 15 6 -0.000000753 0.000001331 -0.000000377 16 6 -0.000000344 0.000000845 -0.000000143 17 6 -0.000000593 0.000000679 -0.000000319 18 6 -0.000000909 0.000000078 -0.000000388 19 6 -0.000002155 -0.000002758 -0.000001029 20 6 -0.000001149 -0.000000670 -0.000000498 21 6 -0.000001149 -0.000000907 -0.000000515 22 6 -0.000001480 -0.000001582 -0.000000747 23 6 -0.000001824 -0.000002047 -0.000000824 24 6 -0.000001726 -0.000001877 -0.000000743 25 6 -0.000001398 -0.000001183 -0.000000674 26 6 0.000000601 0.000000731 0.000000266 27 6 0.000000342 0.000000404 0.000000184 28 6 0.000000604 0.000000665 0.000000308 29 6 0.000001084 0.000001291 0.000000488 30 6 0.000001311 0.000001643 0.000000621 31 6 0.000001081 0.000001341 0.000000529 32 1 0.000002011 -0.000001842 0.000000939 33 1 0.000002263 0.000000541 0.000001056 34 1 -0.000000354 -0.000000333 -0.000000152 35 1 0.000000219 0.000001628 0.000000107 36 1 -0.000000676 0.000000752 -0.000000365 37 1 -0.000000954 -0.000000520 -0.000000458 38 1 -0.000001540 -0.000001731 -0.000000749 39 1 -0.000001966 -0.000002241 -0.000000923 40 1 -0.000001380 -0.000001012 -0.000000664 41 1 -0.000000014 -0.000000080 -0.000000013 42 1 0.000001259 0.000001491 0.000000583 43 1 0.000001692 0.000002120 0.000000789 44 1 0.000001228 0.000000719 0.000000575 45 1 0.000000732 -0.000000123 0.000000338 46 1 -0.000001093 0.000000821 -0.000000515 47 1 -0.000001084 0.000001769 -0.000000505 48 1 -0.000000607 0.000001562 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001113 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 0.000000029 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= -1.82D-11 DEPred=-1.10D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00177 0.00281 0.00357 0.00686 Eigenvalues --- 0.00860 0.01130 0.01331 0.01691 0.01737 Eigenvalues --- 0.01833 0.01869 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02229 0.02233 Eigenvalues --- 0.02243 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02426 Eigenvalues --- 0.02517 0.02622 0.02898 0.03748 0.04569 Eigenvalues --- 0.04926 0.05014 0.05368 0.05461 0.05595 Eigenvalues --- 0.05701 0.05983 0.06467 0.06736 0.07267 Eigenvalues --- 0.07608 0.08182 0.08337 0.09539 0.12785 Eigenvalues --- 0.14896 0.15608 0.15778 0.15921 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16025 0.16070 0.16221 0.16720 0.17166 Eigenvalues --- 0.19082 0.19552 0.20799 0.22040 0.22208 Eigenvalues --- 0.22783 0.22893 0.23012 0.23747 0.24141 Eigenvalues --- 0.24359 0.24603 0.24876 0.24993 0.25002 Eigenvalues --- 0.25448 0.25620 0.25934 0.26089 0.27511 Eigenvalues --- 0.29602 0.29769 0.30427 0.30965 0.32262 Eigenvalues --- 0.33558 0.34499 0.34715 0.34991 0.35036 Eigenvalues --- 0.35109 0.35180 0.35407 0.35847 0.35951 Eigenvalues --- 0.35991 0.36013 0.36020 0.36037 0.36190 Eigenvalues --- 0.36459 0.36466 0.36541 0.37201 0.38335 Eigenvalues --- 0.39145 0.40956 0.41621 0.42473 0.42919 Eigenvalues --- 0.43439 0.44144 0.46121 0.46318 0.47073 Eigenvalues --- 0.47269 0.47607 0.47995 0.48094 0.48326 Eigenvalues --- 0.48824 0.50170 0.50949 0.52275 0.52796 Eigenvalues --- 0.53133 0.53736 0.54799 0.56065 0.60898 Eigenvalues --- 0.64005 0.69352 1.28964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.97532959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58756 0.41244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 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=-3.362864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900719 8.092299 6.695095 2 9 0 -1.721950 11.017700 3.033567 3 9 0 2.311691 9.208289 -0.085581 4 8 0 1.182238 8.320720 4.471592 5 7 0 1.081369 11.279537 4.988730 6 7 0 2.355786 11.068401 5.374962 7 7 0 2.181670 13.006242 4.224088 8 7 0 -0.474761 7.323547 6.509807 9 7 0 3.565052 4.010527 12.040681 10 6 0 2.971504 12.130638 4.894064 11 6 0 0.999554 12.431916 4.301577 12 6 0 0.044962 10.310219 5.235653 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252577 8.310134 4.388828 15 6 0 -1.247069 7.079943 3.480819 16 6 0 -1.420926 7.886513 5.817134 17 6 0 -2.169436 7.369976 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814058 4.523564 11.322368 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192532 6.308649 10.084394 22 6 0 0.700513 5.696744 10.942114 23 6 0 1.887080 5.154640 10.438771 24 6 0 2.164355 5.234320 9.071822 25 6 0 1.261852 5.845898 8.221749 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217023 9.191712 1.985636 28 6 0 1.306617 9.651817 0.684949 29 6 0 0.400639 10.547858 0.149012 30 6 0 -0.631536 11.001403 0.958246 31 6 0 -0.717791 10.539227 2.255858 32 1 0 4.028126 12.282180 5.038561 33 1 0 0.071153 12.800428 3.897909 34 1 0 1.026358 7.880755 5.322891 35 1 0 -2.084113 8.960736 4.117919 36 1 0 -2.727425 7.222473 8.973526 37 1 0 -1.096361 6.741513 10.489477 38 1 0 0.491473 5.641222 12.000472 39 1 0 3.081855 4.815595 8.684635 40 1 0 1.469367 5.902905 7.163653 41 1 0 1.944198 8.496033 2.372378 42 1 0 0.507752 10.883006 -0.871663 43 1 0 -1.364385 11.708306 0.598527 44 1 0 -0.909888 10.827891 5.198370 45 1 0 0.190820 9.913834 6.237838 46 1 0 -0.389445 6.452569 3.715216 47 1 0 -2.156655 6.498610 3.621124 48 1 0 -1.184037 7.378472 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378400 3.427801 5.617151 3.005363 0.000000 6 N 6.183105 4.702407 5.768838 3.121385 1.348293 7 N 7.488885 4.539811 5.745833 4.797317 2.185601 8 N 2.551585 5.223647 7.403763 2.809683 4.514983 9 N 9.329650 12.577002 13.252693 9.030320 10.427713 10 C 7.350843 5.169970 5.811397 4.230299 2.075077 11 C 6.306610 3.318800 5.600056 4.118763 1.344191 12 C 3.965624 2.910617 5.887941 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790598 2.436244 3.824204 15 C 3.753797 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200380 7.107852 2.962344 4.296550 17 C 1.712920 6.230960 9.481423 5.005262 5.942888 18 C 2.538949 6.268496 8.773736 4.115046 5.456180 19 C 8.173506 11.465312 12.342622 8.000897 9.421271 20 C 3.976222 7.543759 9.507660 4.791883 6.230385 21 C 4.690740 8.615593 10.867724 6.118984 7.231759 22 C 6.061743 9.834938 11.684900 6.998925 8.170398 23 C 6.750405 10.111262 11.286024 6.791766 8.238111 24 C 6.282664 9.220162 9.983595 5.626058 7.374900 25 C 4.970311 7.909984 9.023279 4.493858 6.325300 26 C 5.199206 2.365593 3.614185 2.346011 2.877622 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731749 3.612035 2.345549 4.925012 4.941823 30 C 6.820815 2.344404 3.601030 4.776970 4.388189 31 C 5.519008 1.357241 4.053578 3.666246 3.354642 32 H 8.264871 6.219508 6.217055 4.910570 3.113062 33 H 6.230791 2.672157 5.813060 4.650958 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087182 3.347201 4.019381 36 H 2.444970 7.120242 10.554789 6.062922 6.844361 37 H 4.413352 8.617873 11.381197 6.625771 7.456164 38 H 6.757350 10.686961 12.732236 8.021278 9.016823 39 H 7.105368 9.668362 9.838983 5.800360 7.710006 40 H 4.910259 7.307752 8.011645 3.629802 5.812830 41 H 6.505544 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901735 43 H 7.252859 2.556210 4.497958 5.741225 5.043752 44 H 3.699602 2.319880 6.397016 3.345311 2.052568 45 H 3.617276 3.891601 6.706826 2.576926 2.053897 46 H 4.227871 4.804232 5.416289 2.555832 5.204301 47 H 3.541578 4.577813 6.406883 3.897639 5.934005 48 H 4.647252 3.726995 4.682564 3.260516 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829472 6.676388 0.000000 9 N 9.783032 11.997324 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833404 0.000000 11 C 2.202429 1.316532 5.757196 11.721574 2.080961 12 C 2.436013 3.585712 3.288432 9.918949 3.463417 13 C 3.210066 4.413989 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135374 10.288298 6.730761 16 C 4.958173 6.459731 1.300751 8.866554 6.177224 17 C 6.433825 8.090416 2.300817 7.744262 7.690913 18 C 5.710562 7.604180 1.376173 6.844784 7.016958 19 C 8.855311 11.078868 6.466605 1.158954 9.960695 20 C 6.186065 8.270714 2.455428 5.378699 7.481503 21 C 7.164350 9.210743 3.726573 4.819529 8.417019 22 C 7.911245 10.037652 4.865502 3.500823 9.117636 23 C 7.799642 10.017821 5.071411 2.586639 8.976876 24 C 6.909408 9.159891 4.230098 3.503391 8.103355 25 C 6.047762 8.252145 2.851319 4.822609 7.313983 26 C 3.657752 4.167875 4.416634 11.330329 4.285460 27 C 4.038102 4.526792 5.178831 11.552569 4.491596 28 C 5.010358 4.954128 6.520974 12.879337 5.160721 29 C 5.603938 5.081532 7.184860 13.934203 5.624060 30 C 5.332538 4.753865 6.661158 13.758782 5.454148 31 C 4.410863 4.285670 5.338140 12.518364 4.806622 32 H 2.093596 2.144069 6.857740 10.847321 1.077169 33 H 3.225082 2.145468 6.092311 12.480963 3.138945 34 H 3.454153 5.367749 1.993140 8.157962 4.693505 35 H 5.072979 5.879991 3.315347 10.917316 6.017470 36 H 7.319827 8.950328 3.339854 7.701903 8.556278 37 H 7.536415 9.447085 4.069758 5.620791 8.769198 38 H 8.765120 10.843083 5.823335 3.479609 9.938014 39 H 7.111870 9.369819 4.865102 3.484919 8.239566 40 H 5.537825 7.720480 2.495070 5.635459 6.796477 41 H 3.975172 4.881312 4.934005 10.780678 4.541433 42 H 6.516895 5.768605 8.253555 14.943449 6.392985 43 H 6.087979 5.234867 7.413553 14.645069 6.118001 44 H 3.279277 3.905403 3.766912 10.645129 4.105478 45 H 2.600896 4.193050 2.688224 8.939097 3.801599 46 H 5.621117 7.058344 2.928416 9.534935 6.702696 47 H 6.657407 7.844356 3.442931 10.479381 7.722573 48 H 5.897777 6.796856 4.135515 11.231561 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505241 1.499285 2.477731 17 C 7.059152 4.642812 4.775068 3.904006 4.685372 18 C 6.701573 4.261751 4.243118 3.657463 4.328555 19 C 10.729676 8.843153 8.893762 8.885359 9.193352 20 C 7.539973 5.241859 5.256239 4.914149 5.440375 21 C 8.506259 6.291204 6.504409 6.129365 6.731578 22 C 9.463017 7.367332 7.566659 7.320514 7.834363 23 C 9.560941 7.552869 7.595344 7.511085 7.870373 24 C 8.713058 6.706174 6.560965 6.562507 6.804664 25 C 7.668910 5.507064 5.307311 5.204431 5.503996 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988708 3.631445 2.524607 3.556885 3.573078 28 C 4.572005 4.768037 3.792937 4.697691 4.577415 29 C 4.599148 5.104596 4.333169 5.071151 5.083534 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126399 6.639663 7.570833 33 H 1.077347 2.826904 3.682254 4.707017 5.885204 34 H 4.664425 2.621649 1.920091 2.500077 3.033645 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928163 5.584979 5.825534 4.937372 5.690484 37 H 8.663928 6.452979 6.799767 6.301023 7.018443 38 H 10.278358 8.231748 8.528921 8.252389 8.813452 39 H 9.030809 7.163036 6.898078 7.032287 7.137685 40 H 7.144241 5.017023 4.583703 4.572022 4.725220 41 H 4.483897 3.885449 2.719273 3.784178 3.663078 42 H 5.422490 6.151550 5.412470 6.114834 6.040429 43 H 4.452459 5.044190 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166500 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427687 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276221 6.743219 27 C 4.831428 7.193720 6.540889 10.560146 7.378069 28 C 6.074134 8.471121 7.884684 11.904874 8.754092 29 C 6.521385 8.909122 8.511749 12.921323 9.526840 30 C 5.825330 8.127925 7.909869 12.698407 9.050877 31 C 4.495995 6.775064 6.558801 11.439569 7.717104 32 H 7.044162 8.467638 7.696360 10.057649 7.993659 33 H 5.482361 7.202605 7.028128 11.452187 8.019006 34 H 2.496699 4.242053 3.231400 7.103543 3.825669 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055126 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667327 3.396753 40 H 3.755210 4.025695 2.674450 4.583196 2.142991 41 H 4.854062 7.113353 6.283596 9.830538 6.939752 42 H 7.578837 9.968888 9.583964 13.944746 10.595663 43 H 6.468629 8.673091 8.597227 13.567633 9.808979 44 H 3.048890 4.665099 4.601948 9.545452 5.747024 45 H 2.623879 3.921961 3.447465 7.860587 4.309536 46 H 2.745581 4.788902 4.146485 8.476571 5.019922 47 H 2.700007 4.528851 4.396401 9.376457 5.559552 48 H 3.427346 5.715000 5.377457 10.154008 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012765 9.055333 9.014341 7.910073 6.698304 27 C 8.711416 9.628087 9.391614 8.171439 7.077117 28 C 10.088299 11.009967 10.756327 9.517858 8.443363 29 C 10.818251 11.836987 11.712192 10.533799 9.381855 30 C 10.271380 11.383821 11.419650 10.339554 9.106186 31 C 8.914015 10.045509 10.136034 9.105283 7.844627 32 H 8.885801 9.449492 9.195008 8.331456 7.694848 33 H 8.971361 10.023933 10.224409 9.401961 8.275195 34 H 5.160341 6.037528 5.860442 4.727911 3.549575 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914582 4.237210 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296111 9.100722 8.731258 7.454515 6.457860 42 H 11.893289 12.903480 12.753142 11.555297 10.422633 43 H 10.977760 12.140530 12.261850 11.232152 9.968875 44 H 6.694131 7.868459 8.214050 7.466100 6.219126 45 H 5.285859 6.338284 6.570773 5.815854 4.650926 46 H 6.373847 7.347608 7.216189 6.057991 4.837735 47 H 6.757790 7.899575 8.039798 7.069630 5.768707 48 H 7.786300 8.873260 8.855648 7.735894 6.465814 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768826 6.330420 6.324698 33 H 3.350748 4.241772 4.665108 4.385984 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032101 36 H 7.235577 8.262395 9.532875 9.935543 9.105920 37 H 8.310911 9.147159 10.505852 11.120004 10.450220 38 H 10.030572 10.650321 12.032888 12.827332 12.325723 39 H 8.136505 8.216117 9.515013 10.625658 10.571214 40 H 5.880860 6.139363 7.486950 8.480740 8.301539 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615949 4.721687 5.487571 5.324602 47 H 3.997810 4.616203 5.527937 5.915381 5.449042 48 H 2.664454 3.042318 3.799660 4.217374 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335165 5.210198 0.000000 35 H 2.797452 7.017053 4.408720 3.506186 0.000000 36 H 7.756710 9.312467 8.044098 5.277439 5.197339 37 H 9.075154 9.309771 9.028971 5.700651 6.818897 38 H 10.973161 10.250778 10.820463 7.063406 8.932382 39 H 9.408849 8.362964 9.784407 4.992154 8.045142 40 H 7.096872 7.194332 7.758602 2.737983 5.590531 41 H 3.357738 5.078011 4.935925 3.150639 4.414765 42 H 3.376615 7.020075 5.159064 6.903257 5.942122 43 H 2.128750 7.008737 3.760242 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528479 2.456104 45 H 4.131931 4.666074 3.717797 2.380895 3.252348 46 H 4.351817 7.433071 6.367169 2.574652 3.053682 47 H 4.501208 8.585472 6.689743 3.864959 2.512794 48 H 3.200029 7.614895 5.754169 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186646 8.843678 10.146948 7.394895 5.468646 42 H 10.990615 12.198387 13.898504 11.608717 9.502232 43 H 9.597978 11.071213 13.048298 11.517971 9.210522 44 H 5.527593 6.687980 8.667984 8.014721 5.811943 45 H 4.821158 5.458652 7.180080 6.351136 4.310378 46 H 5.805923 6.817172 8.371366 6.278912 3.955886 47 H 5.431203 6.953956 8.829562 7.477544 5.104156 48 H 6.719109 8.079163 9.864363 7.988264 5.618641 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380066 6.439968 6.187652 4.649092 4.322116 47 H 4.729278 6.819614 6.074926 4.773344 4.901182 48 H 3.322474 5.107263 4.707024 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676210315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277924065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000004 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3560 3311. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 0.000001366 0.000000076 2 9 0.000001334 0.000001692 0.000000608 3 9 0.000000390 0.000000333 0.000000155 4 8 -0.000000121 -0.000000181 -0.000000064 5 7 0.000001695 -0.000000358 0.000000763 6 7 0.000001032 -0.000000950 0.000000496 7 7 0.000002523 -0.000000448 0.000001044 8 7 -0.000000452 0.000000054 -0.000000208 9 7 -0.000002451 -0.000003322 -0.000001164 10 6 0.000001962 -0.000001423 0.000001013 11 6 0.000001884 -0.000000348 0.000001090 12 6 0.000001054 0.000000354 0.000000434 13 6 0.000000383 0.000000518 0.000000115 14 6 -0.000000042 0.000001121 -0.000000237 15 6 -0.000000759 0.000001331 -0.000000383 16 6 -0.000000375 0.000000838 -0.000000132 17 6 -0.000000592 0.000000671 -0.000000318 18 6 -0.000001062 0.000000179 -0.000000432 19 6 -0.000002020 -0.000002848 -0.000000916 20 6 -0.000001198 -0.000000663 -0.000000408 21 6 -0.000001146 -0.000000886 -0.000000505 22 6 -0.000001565 -0.000001514 -0.000000753 23 6 -0.000001884 -0.000002027 -0.000000785 24 6 -0.000001682 -0.000001919 -0.000000807 25 6 -0.000001428 -0.000001173 -0.000000753 26 6 0.000000598 0.000000719 0.000000242 27 6 0.000000304 0.000000418 0.000000226 28 6 0.000000632 0.000000635 0.000000331 29 6 0.000001083 0.000001306 0.000000467 30 6 0.000001280 0.000001652 0.000000642 31 6 0.000001098 0.000001308 0.000000562 32 1 0.000002032 -0.000001817 0.000000932 33 1 0.000002239 0.000000578 0.000001030 34 1 -0.000000356 -0.000000345 -0.000000144 35 1 0.000000194 0.000001640 0.000000108 36 1 -0.000000624 0.000000769 -0.000000445 37 1 -0.000000901 -0.000000512 -0.000000476 38 1 -0.000001517 -0.000001714 -0.000000741 39 1 -0.000001943 -0.000002280 -0.000000938 40 1 -0.000001386 -0.000001030 -0.000000683 41 1 -0.000000015 -0.000000073 -0.000000019 42 1 0.000001263 0.000001498 0.000000565 43 1 0.000001685 0.000002126 0.000000782 44 1 0.000001202 0.000000709 0.000000576 45 1 0.000000719 -0.000000132 0.000000333 46 1 -0.000001080 0.000000817 -0.000000503 47 1 -0.000001097 0.000001768 -0.000000497 48 1 -0.000000605 0.000001566 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000043 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= 3.50D-11 DEPred=-3.36D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00218 0.00276 0.00348 0.00683 Eigenvalues --- 0.00858 0.01132 0.01336 0.01689 0.01730 Eigenvalues --- 0.01831 0.01869 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02233 Eigenvalues --- 0.02243 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02332 0.02426 Eigenvalues --- 0.02517 0.02622 0.02896 0.03745 0.04568 Eigenvalues --- 0.04875 0.05007 0.05364 0.05450 0.05596 Eigenvalues --- 0.05701 0.05989 0.06462 0.06730 0.07197 Eigenvalues --- 0.07559 0.08181 0.08302 0.09537 0.12783 Eigenvalues --- 0.14885 0.15589 0.15770 0.15920 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16070 0.16210 0.16705 0.17158 Eigenvalues --- 0.19074 0.19562 0.20823 0.22040 0.22162 Eigenvalues --- 0.22785 0.22872 0.23020 0.23750 0.24135 Eigenvalues --- 0.24357 0.24604 0.24869 0.24990 0.25002 Eigenvalues --- 0.25431 0.25585 0.25930 0.26078 0.27510 Eigenvalues --- 0.29568 0.29784 0.30414 0.30958 0.32263 Eigenvalues --- 0.33563 0.34494 0.34714 0.34995 0.35037 Eigenvalues --- 0.35108 0.35180 0.35406 0.35845 0.35950 Eigenvalues --- 0.35990 0.36015 0.36020 0.36036 0.36190 Eigenvalues --- 0.36459 0.36467 0.36531 0.37207 0.38366 Eigenvalues --- 0.39142 0.40927 0.41640 0.42491 0.42925 Eigenvalues --- 0.43421 0.44112 0.46119 0.46278 0.47046 Eigenvalues --- 0.47267 0.47607 0.48005 0.48072 0.48327 Eigenvalues --- 0.48820 0.50100 0.50919 0.52219 0.52796 Eigenvalues --- 0.53120 0.53731 0.54807 0.56041 0.60887 Eigenvalues --- 0.63972 0.69390 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.38804406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63297306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09154 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10080 A63 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89367 D7 -2.97416 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 -0.00000 -0.00000 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00000 -0.00000 2.76820 D16 0.71942 -0.00000 0.00000 -0.00000 -0.00000 0.71942 D17 1.67888 0.00000 0.00000 -0.00000 -0.00000 1.67888 D18 -0.45904 0.00000 0.00000 -0.00000 -0.00000 -0.45904 D19 -2.50782 -0.00000 0.00000 -0.00000 -0.00000 -2.50782 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D28 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.23290 -0.00000 0.00000 -0.00000 -0.00000 1.23290 D31 -2.93660 -0.00000 0.00000 -0.00000 -0.00000 -2.93660 D32 -0.82672 -0.00000 0.00000 -0.00000 -0.00000 -0.82672 D33 -2.93929 0.00000 0.00000 -0.00000 -0.00000 -2.93929 D34 -0.82560 0.00000 0.00000 -0.00000 -0.00000 -0.82560 D35 1.28428 0.00000 0.00000 -0.00000 -0.00000 1.28428 D36 -0.85596 -0.00000 0.00000 -0.00000 -0.00000 -0.85596 D37 1.25774 -0.00000 0.00000 -0.00000 -0.00000 1.25773 D38 -2.91557 -0.00000 0.00000 -0.00000 -0.00000 -2.91557 D39 -0.97090 -0.00000 0.00000 0.00000 0.00000 -0.97090 D40 1.15429 0.00000 0.00000 0.00000 0.00000 1.15430 D41 -3.06637 -0.00000 0.00000 0.00000 0.00000 -3.06637 D42 -3.07779 0.00000 0.00000 0.00000 0.00000 -3.07779 D43 -0.95259 0.00000 0.00000 0.00000 0.00000 -0.95259 D44 1.10993 0.00000 0.00000 0.00000 0.00000 1.10993 D45 1.08002 0.00000 0.00000 0.00000 0.00000 1.08002 D46 -3.07797 0.00000 0.00000 0.00000 0.00000 -3.07797 D47 -1.01545 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0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D88 0.01345 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13305 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.481805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900715 8.092305 6.695095 2 9 0 -1.721954 11.017694 3.033564 3 9 0 2.311700 9.208299 -0.085577 4 8 0 1.182240 8.320723 4.471593 5 7 0 1.081361 11.279539 4.988733 6 7 0 2.355778 11.068408 5.374968 7 7 0 2.181659 13.006249 4.224094 8 7 0 -0.474760 7.323542 6.509803 9 7 0 3.565048 4.010516 12.040679 10 6 0 2.971494 12.130647 4.894072 11 6 0 0.999544 12.431918 4.301580 12 6 0 0.044956 10.310218 5.235653 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252574 8.310129 4.388825 15 6 0 -1.247060 7.079938 3.480817 16 6 0 -1.420924 7.886510 5.817132 17 6 0 -2.169431 7.369984 8.065340 18 6 0 -0.874230 7.027269 7.792963 19 6 0 2.814055 4.523556 11.322366 20 6 0 0.071308 6.388392 8.713535 21 6 0 -0.192516 6.308677 10.084397 22 6 0 0.700528 5.696771 10.942117 23 6 0 1.887078 5.154634 10.438769 24 6 0 2.164339 5.234285 9.071815 25 6 0 1.261838 5.845867 8.221743 26 6 0 0.183833 9.635117 2.804465 27 6 0 1.217027 9.191717 1.985638 28 6 0 1.306622 9.651823 0.684951 29 6 0 0.400642 10.547861 0.149013 30 6 0 -0.631536 11.001401 0.958245 31 6 0 -0.717792 10.539225 2.255857 32 1 0 4.028114 12.282192 5.038572 33 1 0 0.071143 12.800427 3.897909 34 1 0 1.026360 7.880757 5.322891 35 1 0 -2.084112 8.960729 4.117914 36 1 0 -2.727419 7.222484 8.973529 37 1 0 -1.096331 6.741568 10.489483 38 1 0 0.491499 5.641271 12.000479 39 1 0 3.081826 4.815536 8.684625 40 1 0 1.469340 5.902852 7.163643 41 1 0 1.944204 8.496041 2.372380 42 1 0 0.507756 10.883010 -0.871662 43 1 0 -1.364387 11.708302 0.598525 44 1 0 -0.909895 10.827888 5.198368 45 1 0 0.190813 9.913833 6.237838 46 1 0 -0.389435 6.452566 3.715217 47 1 0 -2.156645 6.498602 3.621120 48 1 0 -1.184025 7.378466 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832616 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654746 4.216151 4.778208 0.000000 5 N 5.378388 3.427802 5.617151 3.005362 0.000000 6 N 6.183093 4.702408 5.768839 3.121385 1.348292 7 N 7.488872 4.539813 5.745833 4.797316 2.185601 8 N 2.551585 5.223647 7.403763 2.809684 4.514985 9 N 9.329649 12.577004 13.252694 9.030322 10.427720 10 C 7.350831 5.169972 5.811398 4.230299 2.075077 11 C 6.306597 3.318802 5.600055 4.118763 1.344191 12 C 3.965613 2.910617 5.887940 2.415635 1.440378 13 C 3.993349 2.859263 4.867122 1.402851 2.493024 14 C 2.843008 3.063977 5.790599 2.436244 3.824204 15 C 3.753804 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107853 2.962344 4.296548 17 C 1.712920 6.230954 9.481423 5.005259 5.942877 18 C 2.538948 6.268493 8.773736 4.115045 5.456175 19 C 8.173506 11.465314 12.342623 8.000899 9.421276 20 C 3.976221 7.543758 9.507660 4.791883 6.230384 21 C 4.690740 8.615583 10.867717 6.118974 7.231737 22 C 6.061743 9.834930 11.684894 6.998918 8.170381 23 C 6.750405 10.111263 11.286025 6.791767 8.238115 24 C 6.282662 9.220172 9.983603 5.626070 7.374924 25 C 4.970310 7.909994 9.023288 4.493871 6.325324 26 C 5.199202 2.365593 3.614185 2.346011 2.877622 27 C 6.351653 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341868 4.015713 4.606814 29 C 7.731747 3.612035 2.345549 4.925012 4.941824 30 C 6.820811 2.344404 3.601030 4.776970 4.388190 31 C 5.519004 1.357241 4.053578 3.666246 3.354643 32 H 8.264859 6.219510 6.217057 4.910570 3.113061 33 H 6.230779 2.672158 5.813057 4.650957 2.126861 34 H 4.165287 4.757586 5.715417 0.970864 3.415613 35 H 2.839518 2.353312 6.087182 3.347201 4.019381 36 H 2.444970 7.120235 10.554789 6.062919 6.844348 37 H 4.413352 8.617853 11.381183 6.625754 7.456124 38 H 6.757350 10.686948 12.732225 8.021266 9.016795 39 H 7.105367 9.668379 9.838999 5.800379 7.710046 40 H 4.910257 7.307771 8.011663 3.629829 5.812876 41 H 6.505544 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901736 43 H 7.252855 2.556210 4.497958 5.741225 5.043753 44 H 3.699590 2.319880 6.397016 3.345311 2.052568 45 H 3.617263 3.891601 6.706826 2.576926 2.053897 46 H 4.227877 4.804233 5.416293 2.555833 5.204302 47 H 3.541589 4.577813 6.406885 3.897639 5.934005 48 H 4.647259 3.726997 4.682565 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829474 6.676390 0.000000 9 N 9.783040 11.997332 7.608335 0.000000 10 C 1.318605 1.356241 6.131518 10.833412 0.000000 11 C 2.202429 1.316532 5.757198 11.721581 2.080961 12 C 2.436012 3.585712 3.288435 9.918955 3.463417 13 C 3.210066 4.413989 2.959542 9.974467 4.227991 14 C 4.647664 5.820192 2.465137 10.012343 5.717900 15 C 5.698784 6.886925 3.135370 10.288292 6.730761 16 C 4.958171 6.459729 1.300751 8.866554 6.177222 17 C 6.433814 8.090404 2.300817 7.744261 7.690901 18 C 5.710556 7.604175 1.376173 6.844784 7.016953 19 C 8.855317 11.078875 6.466605 1.158954 9.960702 20 C 6.186063 8.270713 2.455428 5.378699 7.481501 21 C 7.164325 9.210718 3.726571 4.819529 8.416992 22 C 7.911225 10.037632 4.865500 3.500823 9.117614 23 C 7.799646 10.017825 5.071411 2.586639 8.976880 24 C 6.909437 9.159919 4.230100 3.503391 8.103384 25 C 6.047790 8.252172 2.851321 4.822609 7.314012 26 C 3.657753 4.167875 4.416634 11.330331 4.285461 27 C 4.038103 4.526793 5.178832 11.552570 4.491597 28 C 5.010359 4.954129 6.520975 12.879339 5.160723 29 C 5.603939 5.081533 7.184861 13.934205 5.624062 30 C 5.332540 4.753867 6.661159 13.758784 5.454150 31 C 4.410864 4.285672 5.338140 12.518366 4.806624 32 H 2.093596 2.144069 6.857741 10.847329 1.077169 33 H 3.225081 2.145468 6.092313 12.480970 3.138945 34 H 3.454154 5.367750 1.993141 8.157964 4.693506 35 H 5.072979 5.879992 3.315347 10.917317 6.017470 36 H 7.319813 8.950313 3.339854 7.701901 8.556262 37 H 7.536369 9.447039 4.069753 5.620792 8.769150 38 H 8.765086 10.843048 5.823333 3.479609 9.937977 39 H 7.111918 9.369867 4.865105 3.484919 8.239618 40 H 5.537878 7.720531 2.495073 5.635459 6.796532 41 H 3.975173 4.881312 4.934006 10.780680 4.541433 42 H 6.516897 5.768607 8.253556 14.943451 6.392987 43 H 6.087980 5.234869 7.413554 14.645072 6.118003 44 H 3.279277 3.905403 3.766915 10.645134 4.105478 45 H 2.600896 4.193050 2.688227 8.939103 3.801599 46 H 5.621118 7.058345 2.928411 9.534928 6.702696 47 H 6.657407 7.844356 3.442928 10.479375 7.722573 48 H 5.897777 6.796857 4.135512 11.231555 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477732 17 C 7.059141 4.642803 4.775064 3.904006 4.685376 18 C 6.701568 4.261748 4.243116 3.657463 4.328554 19 C 10.729682 8.843158 8.893764 8.885359 9.193347 20 C 7.539972 5.241858 5.256239 4.914148 5.440373 21 C 8.506236 6.291187 6.504399 6.129362 6.731580 22 C 9.462999 7.367320 7.566651 7.320511 7.834363 23 C 9.560945 7.552872 7.595345 7.511084 7.870369 24 C 8.713083 6.706193 6.560976 6.562508 6.804655 25 C 7.668934 5.507083 5.307322 5.204433 5.503987 26 C 3.275490 2.526999 1.516899 2.515761 3.005636 27 C 3.988707 3.631445 2.524607 3.556886 3.573080 28 C 4.572005 4.768036 3.792937 4.697692 4.577417 29 C 4.599148 5.104596 4.333169 5.071151 5.083536 30 C 3.985560 4.385385 3.832051 4.404261 4.703203 31 C 3.273608 3.084382 2.547410 3.131199 3.707738 32 H 3.120548 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826904 3.682253 4.707016 5.885204 34 H 4.664425 2.621650 1.920091 2.500076 3.033642 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928150 5.584969 5.825530 4.937372 5.690489 37 H 8.663886 6.452947 6.799749 6.301018 7.018448 38 H 10.278329 8.231727 8.528908 8.252386 8.813455 39 H 9.030850 7.163066 6.898096 7.032290 7.137673 40 H 7.144286 5.017060 4.583726 4.572026 4.725205 41 H 4.483896 3.885449 2.719273 3.784178 3.663079 42 H 5.422490 6.151550 5.412470 6.114834 6.040431 43 H 4.452460 5.044189 4.676144 5.091803 5.453727 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207090 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367182 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712547 3.018469 2.496353 3.709271 1.398292 22 C 5.963304 4.394559 3.763941 2.447042 2.416782 23 C 6.305993 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935156 3.752753 2.447906 2.416839 25 C 4.140482 3.757791 2.478376 3.711030 1.397696 26 C 3.835236 6.192373 5.727607 10.276223 6.743218 27 C 4.831428 7.193719 6.540888 10.560147 7.378069 28 C 6.074135 8.471120 7.884683 11.904875 8.754092 29 C 6.521385 8.909120 8.511748 12.921324 9.526840 30 C 5.825329 8.127922 7.909868 12.698408 9.050876 31 C 4.495995 6.775060 6.558800 11.439571 7.717104 32 H 7.044160 8.467626 7.696354 10.057656 7.993657 33 H 5.482359 7.202595 7.028125 11.452193 8.019005 34 H 2.496699 4.242051 3.231399 7.103545 3.825669 35 H 2.116862 4.256750 4.325283 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596148 2.931923 37 H 4.821527 2.724504 2.720693 4.572131 2.154554 38 H 6.850711 5.055127 4.635665 2.665218 3.396874 39 H 6.158584 5.872343 4.619221 2.667327 3.396753 40 H 3.755212 4.025691 2.674449 4.583196 2.142991 41 H 4.854063 7.113353 6.283596 9.830540 6.939752 42 H 7.578837 9.968886 9.583963 13.944747 10.595663 43 H 6.468628 8.673087 8.597225 13.567635 9.808978 44 H 3.048889 4.665090 4.601945 9.545457 5.747023 45 H 2.623877 3.921949 3.447460 7.860592 4.309535 46 H 2.745580 4.788905 4.146484 8.476564 5.019919 47 H 2.700008 4.528858 4.396402 9.376451 5.559551 48 H 3.427347 5.715004 5.377457 10.154002 6.477989 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397062 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012756 9.055326 9.014342 7.910083 6.698314 27 C 8.711408 9.628080 9.391615 8.171449 7.077127 28 C 10.088291 11.009960 10.756328 9.517868 8.443372 29 C 10.818243 11.836980 11.712193 10.533808 9.381864 30 C 10.271370 11.383813 11.419652 10.339563 9.106196 31 C 8.914005 10.045502 10.136035 9.105292 7.844638 32 H 8.885772 9.449468 9.195012 8.331488 7.694878 33 H 8.971341 10.023918 10.224413 9.401983 8.275216 34 H 5.160333 6.037521 5.860443 4.727922 3.549587 35 H 6.797826 8.060855 8.379135 7.515108 6.143220 36 H 2.914585 4.237211 5.264647 5.281277 4.286540 37 H 1.080912 2.127247 3.379594 3.861820 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861400 3.385378 2.138019 1.079760 41 H 8.296103 9.100716 8.731259 7.454524 6.457870 42 H 11.893281 12.903473 12.753143 11.555306 10.422642 43 H 10.977750 12.140522 12.261851 11.232162 9.968885 44 H 6.694115 7.868448 8.214053 7.466117 6.219144 45 H 5.285840 6.338270 6.570777 5.815875 4.650949 46 H 6.373848 7.347607 7.216182 6.057979 4.837723 47 H 6.757797 7.899580 8.039793 7.069616 5.768693 48 H 7.786300 8.873259 8.855643 7.735886 6.465806 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174326 5.768828 6.330423 6.324701 33 H 3.350748 4.241771 4.665106 4.385983 3.517368 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944205 4.032100 36 H 7.235574 8.262394 9.532874 9.935541 9.105916 37 H 8.310893 9.147144 10.505837 11.119987 10.450202 38 H 10.030560 10.650309 12.032876 12.827319 12.325710 39 H 8.136523 8.216134 9.515030 10.625675 10.571231 40 H 5.880881 6.139383 7.486969 8.480758 8.301557 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359574 3.615953 4.721691 5.487575 5.324604 47 H 3.997811 4.616204 5.527939 5.915382 5.449043 48 H 2.664455 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771054 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017054 4.408720 3.506186 0.000000 36 H 7.756705 9.312452 8.044086 5.277436 5.197339 37 H 9.075136 9.309720 9.028932 5.700635 6.818891 38 H 10.973148 10.250738 10.820437 7.063395 8.932379 39 H 9.408866 8.363020 9.784444 4.992171 8.045146 40 H 7.096891 7.194389 7.758641 2.738011 5.590536 41 H 3.357738 5.078012 4.935923 3.150639 4.414765 42 H 3.376615 7.020078 5.159062 6.903257 5.942122 43 H 2.128750 7.008740 3.760242 6.533407 4.522529 44 H 2.962870 5.150191 2.558230 3.528480 2.456104 45 H 4.131931 4.666074 3.717797 2.380896 3.252348 46 H 4.351819 7.433072 6.367170 2.574649 3.053682 47 H 4.501208 8.585472 6.689743 3.864958 2.512794 48 H 3.200031 7.614896 5.754170 3.670504 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278124 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294775 4.942075 4.287951 0.000000 40 H 4.757090 4.283378 4.941617 2.468957 0.000000 41 H 8.186645 8.843663 10.146937 7.394912 5.468667 42 H 10.990613 12.198371 13.898492 11.608733 9.502249 43 H 9.597974 11.071195 13.048285 11.517988 9.210540 44 H 5.527583 6.687949 8.667965 8.014748 5.811974 45 H 4.821145 5.458616 7.180057 6.351169 4.310419 46 H 5.805926 6.817177 8.371368 6.278895 3.955865 47 H 5.431212 6.953971 8.829571 7.477524 5.104131 48 H 6.719114 8.079166 9.864364 7.988253 5.618628 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380070 6.439972 6.187655 4.649092 4.322114 47 H 4.729279 6.819616 6.074927 4.773344 4.901181 48 H 3.322473 5.107266 4.707026 4.427717 4.772076 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676820638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278534393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000012 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 851. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 0.000001453 -0.000000322 2 9 0.000001331 0.000001701 0.000000624 3 9 0.000000380 0.000000325 0.000000169 4 8 -0.000000071 -0.000000243 -0.000000025 5 7 0.000001290 -0.000000137 0.000000566 6 7 0.000001643 -0.000001136 0.000000762 7 7 0.000002251 -0.000000889 0.000001190 8 7 -0.000000910 0.000000332 -0.000000437 9 7 -0.000002356 -0.000003380 -0.000001083 10 6 0.000001915 -0.000001116 0.000000835 11 6 0.000002178 0.000000175 0.000000891 12 6 0.000000791 0.000000024 0.000000463 13 6 0.000000224 0.000000420 0.000000169 14 6 -0.000000218 0.000001055 0.000000127 15 6 -0.000000744 0.000001365 -0.000000318 16 6 -0.000000214 0.000000845 -0.000000224 17 6 -0.000000633 0.000000682 -0.000000306 18 6 -0.000000472 -0.000000094 -0.000000244 19 6 -0.000002209 -0.000002729 -0.000001051 20 6 -0.000001028 -0.000000707 -0.000000674 21 6 -0.000001209 -0.000000863 -0.000000682 22 6 -0.000001442 -0.000001636 -0.000000651 23 6 -0.000001720 -0.000002084 -0.000000936 24 6 -0.000001816 -0.000001799 -0.000000832 25 6 -0.000001473 -0.000001162 -0.000000542 26 6 0.000000577 0.000000762 0.000000335 27 6 0.000000434 0.000000373 0.000000092 28 6 0.000000515 0.000000740 0.000000292 29 6 0.000001098 0.000001269 0.000000524 30 6 0.000001377 0.000001611 0.000000584 31 6 0.000001025 0.000001423 0.000000458 32 1 0.000001944 -0.000001876 0.000000942 33 1 0.000002325 0.000000485 0.000001106 34 1 -0.000000309 -0.000000331 -0.000000168 35 1 0.000000273 0.000001591 0.000000111 36 1 -0.000000789 0.000000717 -0.000000168 37 1 -0.000001033 -0.000000496 -0.000000405 38 1 -0.000001560 -0.000001735 -0.000000682 39 1 -0.000002001 -0.000002222 -0.000000892 40 1 -0.000001387 -0.000001010 -0.000000606 41 1 -0.000000000 -0.000000096 -0.000000001 42 1 0.000001251 0.000001477 0.000000626 43 1 0.000001709 0.000002099 0.000000806 44 1 0.000001240 0.000000752 0.000000572 45 1 0.000000769 -0.000000105 0.000000360 46 1 -0.000001119 0.000000826 -0.000000537 47 1 -0.000001043 0.000001789 -0.000000521 48 1 -0.000000604 0.000001554 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000059 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 DE= 4.09D-12 DEPred=-3.48D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00175 0.00280 0.00356 0.00687 Eigenvalues --- 0.00860 0.01132 0.01333 0.01690 0.01737 Eigenvalues --- 0.01832 0.01869 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02229 0.02233 Eigenvalues --- 0.02244 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02425 Eigenvalues --- 0.02517 0.02624 0.02898 0.03748 0.04568 Eigenvalues --- 0.04927 0.05014 0.05369 0.05463 0.05595 Eigenvalues --- 0.05701 0.05983 0.06469 0.06737 0.07244 Eigenvalues --- 0.07601 0.08183 0.08321 0.09545 0.12785 Eigenvalues --- 0.14899 0.15607 0.15777 0.15922 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16025 0.16071 0.16213 0.16722 0.17163 Eigenvalues --- 0.19077 0.19552 0.20820 0.22041 0.22216 Eigenvalues --- 0.22784 0.22897 0.23017 0.23750 0.24135 Eigenvalues --- 0.24363 0.24604 0.24869 0.24992 0.25002 Eigenvalues --- 0.25446 0.25634 0.25938 0.26082 0.27517 Eigenvalues --- 0.29612 0.29767 0.30425 0.30941 0.32271 Eigenvalues --- 0.33555 0.34551 0.34721 0.34993 0.35037 Eigenvalues --- 0.35109 0.35178 0.35407 0.35850 0.35952 Eigenvalues --- 0.35991 0.36015 0.36022 0.36039 0.36193 Eigenvalues --- 0.36458 0.36467 0.36570 0.37203 0.38349 Eigenvalues --- 0.39151 0.40994 0.41638 0.42494 0.42911 Eigenvalues --- 0.43442 0.44169 0.46121 0.46323 0.47095 Eigenvalues --- 0.47269 0.47608 0.47999 0.48065 0.48329 Eigenvalues --- 0.48825 0.50201 0.50910 0.52259 0.52783 Eigenvalues --- 0.53124 0.53724 0.54799 0.56071 0.60899 Eigenvalues --- 0.64026 0.69383 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.30494497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67129417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09154 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 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-0.00000 -0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.878367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900738 8.092268 6.695088 2 9 0 -1.721935 11.017722 3.033581 3 9 0 2.311662 9.208262 -0.085595 4 8 0 1.182227 8.320702 4.471583 5 7 0 1.081397 11.279521 4.988724 6 7 0 2.355816 11.068367 5.374940 7 7 0 2.181710 13.006218 4.224081 8 7 0 -0.474765 7.323562 6.509814 9 7 0 3.565073 4.010579 12.040695 10 6 0 2.971541 12.130600 4.894044 11 6 0 0.999588 12.431905 4.301580 12 6 0 0.044980 10.310215 5.235654 13 6 0 0.064274 9.133268 4.230943 14 6 0 -1.252588 8.310146 4.388834 15 6 0 -1.247101 7.079960 3.480817 16 6 0 -1.420933 7.886518 5.817139 17 6 0 -2.169454 7.369945 8.065331 18 6 0 -0.874242 7.027261 7.792965 19 6 0 2.814073 4.523605 11.322379 20 6 0 0.071301 6.388395 8.713539 21 6 0 -0.192581 6.308567 10.084384 22 6 0 0.700471 5.696676 10.942106 23 6 0 1.887088 5.154667 10.438779 24 6 0 2.164406 5.234428 9.071844 25 6 0 1.261896 5.845993 8.221769 26 6 0 0.183827 9.635114 2.804464 27 6 0 1.217007 9.191697 1.985629 28 6 0 1.306599 9.651802 0.684942 29 6 0 0.400630 10.547856 0.149011 30 6 0 -0.631534 11.001413 0.958252 31 6 0 -0.717787 10.539237 2.255865 32 1 0 4.028166 12.282128 5.038530 33 1 0 0.071187 12.800431 3.897925 34 1 0 1.026351 7.880746 5.322886 35 1 0 -2.084118 8.960759 4.117934 36 1 0 -2.727449 7.222429 8.973513 37 1 0 -1.096452 6.741353 10.489457 38 1 0 0.491395 5.641088 12.000454 39 1 0 3.081944 4.815778 8.684668 40 1 0 1.469446 5.903062 7.163683 41 1 0 1.944175 8.496007 2.372364 42 1 0 0.507740 10.883004 -0.871664 43 1 0 -1.364376 11.708327 0.598539 44 1 0 -0.909864 10.827898 5.198378 45 1 0 0.190840 9.913827 6.237838 46 1 0 -0.389479 6.452577 3.715199 47 1 0 -2.156691 6.498633 3.621132 48 1 0 -1.184082 7.378495 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832648 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654757 4.216151 4.778207 0.000000 5 N 5.378443 3.427797 5.617151 3.005363 0.000000 6 N 6.183147 4.702402 5.768829 3.121382 1.348293 7 N 7.488929 4.539808 5.745839 4.797320 2.185601 8 N 2.551584 5.223644 7.403762 2.809679 4.514971 9 N 9.329652 12.576987 13.252692 9.030314 10.427677 10 C 7.350887 5.169965 5.811394 4.230300 2.075077 11 C 6.306653 3.318799 5.600065 4.118768 1.344191 12 C 3.965663 2.910616 5.887941 2.415636 1.440378 13 C 3.993368 2.859263 4.867122 1.402851 2.493024 14 C 2.843005 3.063979 5.790596 2.436243 3.824204 15 C 3.753774 3.991424 5.469348 2.902188 5.033090 16 C 1.732903 4.200385 7.107851 2.962343 4.296555 17 C 1.712920 6.230976 9.481425 5.005270 5.942922 18 C 2.538949 6.268501 8.773738 4.115050 5.456189 19 C 8.173509 11.465300 12.342621 8.000892 9.421239 20 C 3.976222 7.543759 9.507662 4.791885 6.230381 21 C 4.690739 8.615619 10.867748 6.119013 7.231815 22 C 6.061743 9.834956 11.684921 6.998948 8.170436 23 C 6.750408 10.111253 11.286025 6.791763 8.238087 24 C 6.282667 9.220128 9.983573 5.626026 7.374817 25 C 4.970315 7.909951 9.023257 4.493821 6.325218 26 C 5.199217 2.365593 3.614185 2.346010 2.877620 27 C 6.351659 3.615239 2.342758 2.634352 3.660052 28 C 7.500379 4.068644 1.341868 4.015712 4.606813 29 C 7.731756 3.612035 2.345549 4.925011 4.941821 30 C 6.820828 2.344404 3.601030 4.776969 4.388186 31 C 5.519024 1.357241 4.053578 3.666246 3.354639 32 H 8.264915 6.219502 6.217049 4.910569 3.113061 33 H 6.230832 2.672159 5.813075 4.650964 2.126860 34 H 4.165298 4.757585 5.715418 0.970864 3.415606 35 H 2.839518 2.353316 6.087184 3.347200 4.019380 36 H 2.444968 7.120260 10.554791 6.062932 6.844402 37 H 4.413350 8.617926 11.381240 6.625823 7.456276 38 H 6.757348 10.686994 12.732270 8.021314 9.016894 39 H 7.105372 9.668308 9.838942 5.800303 7.709875 40 H 4.910266 7.307695 8.011598 3.629721 5.812687 41 H 6.505546 4.498513 2.585327 2.240093 3.916334 42 H 8.755664 4.498948 2.583950 5.964110 5.901733 43 H 7.252875 2.556210 4.497958 5.741225 5.043749 44 H 3.699648 2.319879 6.397017 3.345311 2.052568 45 H 3.617321 3.891601 6.706826 2.576927 2.053898 46 H 4.227854 4.804226 5.416272 2.555830 5.204298 47 H 3.541537 4.577816 6.406879 3.897637 5.934004 48 H 4.647229 3.726988 4.682564 3.260524 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676377 0.000000 9 N 9.782993 11.997277 7.608337 0.000000 10 C 1.318605 1.356241 6.131505 10.833357 0.000000 11 C 2.202429 1.316532 5.757186 11.721533 2.080961 12 C 2.436012 3.585712 3.288421 9.918923 3.463417 13 C 3.210062 4.413992 2.959536 9.974455 4.227990 14 C 4.647662 5.820192 2.465139 10.012347 5.717899 15 C 5.698781 6.886925 3.135389 10.288324 6.730759 16 C 4.958178 6.459736 1.300751 8.866555 6.177229 17 C 6.433863 8.090451 2.300816 7.744265 7.690951 18 C 5.710573 7.604190 1.376174 6.844785 7.016969 19 C 8.855277 11.078828 6.466606 1.158954 9.960655 20 C 6.186064 8.270710 2.455429 5.378700 7.481500 21 C 7.164417 9.210805 3.726579 4.819529 8.417087 22 C 7.911293 10.037696 4.865506 3.500823 9.117686 23 C 7.799616 10.017791 5.071412 2.586639 8.976846 24 C 6.909310 9.159793 4.230095 3.503391 8.103250 25 C 6.047667 8.252053 2.851314 4.822609 7.313885 26 C 3.657745 4.167877 4.416631 11.330320 4.285457 27 C 4.038094 4.526797 5.178829 11.552564 4.491594 28 C 5.010349 4.954133 6.520973 12.879333 5.160718 29 C 5.603929 5.081534 7.184859 13.934196 5.624055 30 C 5.332530 4.753864 6.661156 13.758772 5.454142 31 C 4.410855 4.285669 5.338137 12.518353 4.806617 32 H 2.093596 2.144069 6.857728 10.847270 1.077169 33 H 3.225081 2.145468 6.092301 12.480923 3.138945 34 H 3.454144 5.367745 1.993138 8.157956 4.693498 35 H 5.072976 5.879991 3.315346 10.917315 6.017468 36 H 7.319873 8.950372 3.339854 7.701910 8.556324 37 H 7.536543 9.447212 4.069769 5.620790 8.769332 38 H 8.765206 10.843167 5.823342 3.479609 9.938106 39 H 7.111711 9.369662 4.865096 3.484920 8.239396 40 H 5.537654 7.720324 2.495059 5.635458 6.796306 41 H 3.975166 4.881320 4.934003 10.780677 4.541433 42 H 6.516886 5.768608 8.253554 14.943443 6.392980 43 H 6.087971 5.234865 7.413551 14.645058 6.117994 44 H 3.279278 3.905402 3.766902 10.645102 4.105478 45 H 2.600898 4.193049 2.688210 8.939068 3.801600 46 H 5.621111 7.058341 2.928440 9.534973 6.702691 47 H 6.657404 7.844357 3.442944 10.479409 7.722572 48 H 5.897775 6.796858 4.135530 11.231592 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862132 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059185 4.642841 4.775080 3.904005 4.685359 18 C 6.701581 4.261759 4.243122 3.657465 4.328559 19 C 10.729641 8.843130 8.893754 8.885362 9.193377 20 C 7.539968 5.241855 5.256239 4.914151 5.440388 21 C 8.506312 6.291247 6.504436 6.129374 6.731578 22 C 9.463053 7.367360 7.566679 7.320522 7.834369 23 C 9.560914 7.552850 7.595338 7.511088 7.870396 24 C 8.712973 6.706111 6.560932 6.562505 6.804700 25 C 7.668828 5.506999 5.307275 5.204428 5.504032 26 C 3.275495 2.526999 1.516899 2.515761 3.005632 27 C 3.988716 3.631446 2.524607 3.556884 3.573074 28 C 4.572013 4.768037 3.792937 4.697690 4.577410 29 C 4.599154 5.104596 4.333169 5.071151 5.083528 30 C 3.985562 4.385384 3.832051 4.404261 4.703196 31 C 3.273610 3.084382 2.547411 3.131200 3.707733 32 H 3.120547 4.448941 5.126398 6.639661 7.570830 33 H 1.077347 2.826904 3.682259 4.707020 5.885207 34 H 4.664422 2.621643 1.920090 2.500079 3.033655 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928203 5.585012 5.825547 4.937370 5.690468 37 H 8.664040 6.453067 6.799819 6.301039 7.018431 38 H 10.278430 8.231800 8.528954 8.252400 8.813451 39 H 9.030674 7.162939 6.898024 7.032281 7.137732 40 H 7.144102 5.016910 4.583634 4.572013 4.725274 41 H 4.483906 3.885450 2.719273 3.784176 3.663073 42 H 5.422496 6.151550 5.412470 6.114833 6.040423 43 H 4.452460 5.044189 4.676144 5.091804 5.453720 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207094 46 H 6.166499 4.169161 2.767307 2.156224 1.088145 47 H 6.754911 4.688517 3.499408 2.165259 1.088569 48 H 5.812571 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712553 3.018463 2.496353 3.709271 1.398292 22 C 5.963309 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192386 5.727613 10.276214 6.743219 27 C 4.831427 7.193725 6.540892 10.560142 7.378070 28 C 6.074134 8.471125 7.884686 11.904871 8.754094 29 C 6.521386 8.909128 8.511752 12.921318 9.526841 30 C 5.825332 8.127935 7.909873 12.698399 9.050878 31 C 4.495998 6.775076 6.558806 11.439560 7.717105 32 H 7.044167 8.467677 7.696372 10.057607 7.993657 33 H 5.482367 7.202634 7.028134 11.452152 8.018999 34 H 2.496701 4.242062 3.231405 7.103538 3.825671 35 H 2.116861 4.256749 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724490 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667328 3.396753 40 H 3.755205 4.025705 2.674452 4.583195 2.142991 41 H 4.854060 7.113356 6.283598 9.830538 6.939754 42 H 7.578838 9.968893 9.583967 13.944741 10.595664 43 H 6.468632 8.673102 8.597231 13.567624 9.808979 44 H 3.048897 4.665129 4.601956 9.545429 5.747019 45 H 2.623886 3.921996 3.447475 7.860560 4.309531 46 H 2.745585 4.788896 4.146497 8.476607 5.019944 47 H 2.700002 4.528825 4.396398 9.376483 5.559560 48 H 3.427346 5.714988 5.377462 10.154036 6.478005 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012791 9.055353 9.014337 7.910042 6.698272 27 C 8.711441 9.628108 9.391612 8.171413 7.077089 28 C 10.088323 11.009988 10.756326 9.517833 8.443337 29 C 10.818276 11.837007 11.712189 10.533772 9.381829 30 C 10.271405 11.383840 11.419645 10.339525 9.106158 31 C 8.914040 10.045528 10.136028 9.105252 7.844597 32 H 8.885874 9.449547 9.194977 8.331344 7.694744 33 H 8.971407 10.023963 10.224382 9.401883 8.275121 34 H 5.160368 6.037548 5.860438 4.727880 3.549538 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914573 4.237206 5.264655 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138018 1.079759 41 H 8.296136 9.100744 8.731258 7.454491 6.457834 42 H 11.893313 12.903500 12.753140 11.555271 10.422608 43 H 10.977785 12.140549 12.261844 11.232122 9.968846 44 H 6.694169 7.868484 8.214031 7.466042 6.219068 45 H 5.285908 6.338314 6.570751 5.815783 4.650851 46 H 6.373855 7.347623 7.216222 6.058041 4.837785 47 H 6.757772 7.899567 8.039820 7.069678 5.768755 48 H 7.786304 8.873271 8.855673 7.735931 6.465849 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174320 5.768819 6.330412 6.324690 33 H 3.350758 4.241785 4.665122 4.385998 3.517379 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936685 4.874417 4.944209 4.032104 36 H 7.235588 8.262401 9.532880 9.935551 9.105931 37 H 8.310961 9.147206 10.505898 11.120051 10.450269 38 H 10.030606 10.650355 12.032921 12.827365 12.325756 39 H 8.136454 8.216069 9.514968 10.625611 10.571164 40 H 5.880800 6.139307 7.486899 8.480689 8.301486 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359561 3.615935 4.721671 5.487556 5.324589 47 H 3.997809 4.616200 5.527935 5.915380 5.449042 48 H 2.664454 3.042320 3.799659 4.217369 3.951506 31 32 33 34 35 31 C 0.000000 32 H 5.771046 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335158 5.210197 0.000000 35 H 2.797455 7.017051 4.408722 3.506187 0.000000 36 H 7.756723 9.312517 8.044133 5.277449 5.197336 37 H 9.075205 9.309914 9.029070 5.700698 6.818911 38 H 10.973194 10.250880 10.820524 7.063438 8.932390 39 H 9.408797 8.362777 9.784287 4.992102 8.045131 40 H 7.096815 7.194150 7.758479 2.737900 5.590519 41 H 3.357738 5.078008 4.935938 3.150640 4.414766 42 H 3.376615 7.020067 5.159077 6.903257 5.942125 43 H 2.128750 7.008729 3.760250 6.533407 4.522533 44 H 2.962870 5.150192 2.558227 3.528475 2.456103 45 H 4.131931 4.666075 3.717794 2.380889 3.252347 46 H 4.351807 7.433065 6.367170 2.574665 3.053682 47 H 4.501209 8.585469 6.689748 3.864965 2.512796 48 H 3.200023 7.614895 5.754172 3.670522 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278085 0.000000 38 H 4.692970 2.452539 0.000000 39 H 6.294796 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843722 10.146982 7.394849 5.468589 42 H 10.990621 12.198433 13.898538 11.608671 9.502183 43 H 9.597991 11.071263 13.048331 11.517921 9.210470 44 H 5.527628 6.688063 8.668031 8.014634 5.811845 45 H 4.821198 5.458752 7.180137 6.351029 4.310250 46 H 5.805914 6.817168 8.371374 6.278975 3.955959 47 H 5.431172 6.953913 8.829540 7.477613 5.104237 48 H 6.719093 8.079158 9.864368 7.988312 5.618690 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380052 6.439953 6.187641 4.649092 4.322121 47 H 4.729273 6.819613 6.074928 4.773345 4.901184 48 H 3.322479 5.107258 4.707015 4.427714 4.772081 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674562948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276276756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000035 -0.000025 0.000033 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000193 0.000001499 -0.000000072 2 9 0.000001313 0.000001679 0.000000664 3 9 0.000000342 0.000000347 0.000000186 4 8 -0.000000038 -0.000000227 0.000000047 5 7 0.000001271 -0.000000327 0.000000688 6 7 0.000001437 -0.000000903 0.000000924 7 7 0.000002369 -0.000000617 0.000001367 8 7 -0.000000639 0.000000204 -0.000000330 9 7 -0.000002462 -0.000003341 -0.000001159 10 6 0.000001919 -0.000001340 0.000000505 11 6 0.000002128 -0.000000161 0.000000914 12 6 0.000001022 0.000000117 0.000000372 13 6 0.000000253 0.000000575 0.000000195 14 6 0.000000049 0.000001155 -0.000000034 15 6 -0.000000807 0.000001315 -0.000000315 16 6 -0.000000466 0.000000680 -0.000000101 17 6 -0.000000724 0.000000652 -0.000000263 18 6 -0.000000774 0.000000087 -0.000000481 19 6 -0.000002161 -0.000002717 -0.000001078 20 6 -0.000001141 -0.000000649 -0.000000479 21 6 -0.000001173 -0.000000903 -0.000000476 22 6 -0.000001408 -0.000001569 -0.000000791 23 6 -0.000001770 -0.000002104 -0.000000725 24 6 -0.000001853 -0.000001864 -0.000000767 25 6 -0.000001295 -0.000001246 -0.000000688 26 6 0.000000661 0.000000695 0.000000214 27 6 0.000000384 0.000000339 0.000000198 28 6 0.000000564 0.000000726 0.000000204 29 6 0.000001148 0.000001259 0.000000497 30 6 0.000001318 0.000001609 0.000000663 31 6 0.000001019 0.000001428 0.000000436 32 1 0.000002008 -0.000001858 0.000000968 33 1 0.000002262 0.000000587 0.000001039 34 1 -0.000000368 -0.000000306 -0.000000238 35 1 0.000000208 0.000001646 0.000000083 36 1 -0.000000665 0.000000713 -0.000000332 37 1 -0.000000947 -0.000000455 -0.000000455 38 1 -0.000001535 -0.000001708 -0.000000739 39 1 -0.000001968 -0.000002270 -0.000000916 40 1 -0.000001413 -0.000001032 -0.000000668 41 1 -0.000000028 -0.000000042 0.000000024 42 1 0.000001271 0.000001486 0.000000593 43 1 0.000001677 0.000002125 0.000000805 44 1 0.000001206 0.000000736 0.000000544 45 1 0.000000743 -0.000000144 0.000000333 46 1 -0.000001103 0.000000821 -0.000000530 47 1 -0.000001079 0.000001774 -0.000000517 48 1 -0.000000562 0.000001532 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001115 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 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -4.55D-13 DEPred=-3.88D-11 R= 1.17D-02 Trust test= 1.17D-02 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00229 0.00275 0.00355 0.00681 Eigenvalues --- 0.00856 0.01132 0.01335 0.01689 0.01737 Eigenvalues --- 0.01831 0.01870 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02233 Eigenvalues --- 0.02244 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02428 Eigenvalues --- 0.02517 0.02623 0.02899 0.03745 0.04569 Eigenvalues --- 0.04903 0.05011 0.05362 0.05455 0.05596 Eigenvalues --- 0.05701 0.05985 0.06468 0.06735 0.07207 Eigenvalues --- 0.07553 0.08181 0.08287 0.09538 0.12784 Eigenvalues --- 0.14897 0.15580 0.15783 0.15921 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16075 0.16206 0.16713 0.17151 Eigenvalues --- 0.19089 0.19559 0.20832 0.22042 0.22177 Eigenvalues --- 0.22792 0.22883 0.23013 0.23756 0.24116 Eigenvalues --- 0.24354 0.24605 0.24864 0.24991 0.25002 Eigenvalues --- 0.25431 0.25617 0.25935 0.26094 0.27517 Eigenvalues --- 0.29565 0.29750 0.30409 0.30936 0.32263 Eigenvalues --- 0.33572 0.34491 0.34718 0.34990 0.35037 Eigenvalues --- 0.35108 0.35174 0.35406 0.35852 0.35952 Eigenvalues --- 0.35991 0.36014 0.36021 0.36038 0.36190 Eigenvalues --- 0.36456 0.36466 0.36538 0.37223 0.38368 Eigenvalues --- 0.39152 0.40934 0.41563 0.42488 0.42916 Eigenvalues --- 0.43423 0.44158 0.46123 0.46355 0.47144 Eigenvalues --- 0.47266 0.47613 0.47993 0.48088 0.48330 Eigenvalues --- 0.48824 0.50156 0.50910 0.52281 0.52815 Eigenvalues --- 0.53117 0.53722 0.54803 0.56052 0.60893 Eigenvalues --- 0.64031 0.69363 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.11286563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60895043D-03 Quartic linear search produced a step of -0.53707. Iteration 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.85975 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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 0.000039 0.000004 NO Predicted change in Energy=-1.481522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092291 6.695093 2 9 0 -1.721946 11.017707 3.033571 3 9 0 2.311681 9.208280 -0.085586 4 8 0 1.182235 8.320716 4.471590 5 7 0 1.081377 11.279533 4.988728 6 7 0 2.355795 11.068392 5.374958 7 7 0 2.181683 13.006235 4.224084 8 7 0 -0.474762 7.323552 6.509809 9 7 0 3.565058 4.010541 12.040685 10 6 0 2.971515 12.130627 4.894059 11 6 0 0.999565 12.431912 4.301576 12 6 0 0.044967 10.310219 5.235654 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247077 7.079948 3.480819 16 6 0 -1.420928 7.886516 5.817136 17 6 0 -2.169441 7.369967 8.065337 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814062 4.523575 11.322371 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192546 6.308624 10.084391 22 6 0 0.700500 5.696723 10.942111 23 6 0 1.887082 5.154647 10.438773 24 6 0 2.164370 5.234352 9.071829 25 6 0 1.261865 5.845926 8.221755 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217018 9.191708 1.985634 28 6 0 1.306610 9.651812 0.684947 29 6 0 0.400635 10.547857 0.149011 30 6 0 -0.631536 11.001405 0.958247 31 6 0 -0.717791 10.539230 2.255860 32 1 0 4.028138 12.282165 5.038553 33 1 0 0.071165 12.800428 3.897910 34 1 0 1.026356 7.880754 5.322890 35 1 0 -2.084114 8.960743 4.117923 36 1 0 -2.727432 7.222459 8.973522 37 1 0 -1.096388 6.741466 10.489471 38 1 0 0.491449 5.641181 12.000467 39 1 0 3.081881 4.815649 8.684645 40 1 0 1.469390 5.902952 7.163662 41 1 0 1.944191 8.496026 2.372374 42 1 0 0.507747 10.883004 -0.871664 43 1 0 -1.364384 11.708312 0.598530 44 1 0 -0.909881 10.827895 5.198372 45 1 0 0.190825 9.913833 6.237838 46 1 0 -0.389454 6.452571 3.715213 47 1 0 -2.156664 6.498617 3.621126 48 1 0 -1.184046 7.378478 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378413 3.427800 5.617152 3.005362 0.000000 6 N 6.183117 4.702407 5.768839 3.121384 1.348293 7 N 7.488898 4.539811 5.745835 4.797316 2.185601 8 N 2.551585 5.223646 7.403762 2.809682 4.514979 9 N 9.329650 12.576998 13.252694 9.030319 10.427704 10 C 7.350856 5.169969 5.811398 4.230298 2.075077 11 C 6.306623 3.318800 5.600057 4.118763 1.344191 12 C 3.965636 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991426 5.469351 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942899 18 C 2.538949 6.268498 8.773736 4.115047 5.456183 19 C 8.173507 11.465309 12.342622 8.000896 9.421263 20 C 3.976222 7.543759 9.507661 4.791884 6.230385 21 C 4.690739 8.615601 10.867731 6.118993 7.231777 22 C 6.061743 9.834944 11.684907 6.998932 8.170410 23 C 6.750406 10.111260 11.286025 6.791766 8.238105 24 C 6.282665 9.220152 9.983589 5.626049 7.374876 25 C 4.970313 7.909975 9.023273 4.493848 6.325276 26 C 5.199209 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634352 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606815 29 C 7.731750 3.612035 2.345548 4.925012 4.941824 30 C 6.820818 2.344404 3.601030 4.776970 4.388189 31 C 5.519013 1.357241 4.053578 3.666246 3.354642 32 H 8.264884 6.219507 6.217057 4.910569 3.113062 33 H 6.230804 2.672157 5.813061 4.650958 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347201 4.019381 36 H 2.444970 7.120248 10.554790 6.062925 6.844374 37 H 4.413351 8.617889 11.381210 6.625787 7.456198 38 H 6.757349 10.686971 12.732247 8.021289 9.016845 39 H 7.105369 9.668346 9.838972 5.800343 7.709968 40 H 4.910261 7.307736 8.011632 3.629779 5.812789 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901736 43 H 7.252864 2.556210 4.497958 5.741225 5.043752 44 H 3.699616 2.319879 6.397017 3.345311 2.052568 45 H 3.617289 3.891601 6.706826 2.576926 2.053897 46 H 4.227865 4.804232 5.416284 2.555832 5.204301 47 H 3.541566 4.577814 6.406879 3.897638 5.934004 48 H 4.647246 3.726994 4.682561 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676385 0.000000 9 N 9.783021 11.997311 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833391 0.000000 11 C 2.202429 1.316532 5.757193 11.721564 2.080961 12 C 2.436013 3.585712 3.288429 9.918943 3.463417 13 C 3.210065 4.413989 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886923 3.135377 10.288304 6.730760 16 C 4.958174 6.459732 1.300751 8.866555 6.177225 17 C 6.433836 8.090428 2.300817 7.744263 7.690925 18 C 5.710565 7.604184 1.376174 6.844784 7.016961 19 C 8.855301 11.078857 6.466605 1.158954 9.960684 20 C 6.186065 8.270714 2.455428 5.378699 7.481503 21 C 7.164370 9.210762 3.726575 4.819529 8.417039 22 C 7.911260 10.037666 4.865503 3.500823 9.117651 23 C 7.799635 10.017813 5.071412 2.586639 8.976868 24 C 6.909380 9.159863 4.230097 3.503391 8.103324 25 C 6.047734 8.252118 2.851318 4.822609 7.313955 26 C 3.657751 4.167875 4.416633 11.330327 4.285460 27 C 4.038103 4.526793 5.178830 11.552568 4.491597 28 C 5.010358 4.954129 6.520974 12.879337 5.160722 29 C 5.603938 5.081533 7.184860 13.934201 5.624061 30 C 5.332538 4.753865 6.661157 13.758779 5.454148 31 C 4.410862 4.285670 5.338139 12.518361 4.806622 32 H 2.093596 2.144069 6.857736 10.847306 1.077169 33 H 3.225082 2.145468 6.092309 12.480953 3.138945 34 H 3.454151 5.367747 1.993140 8.157961 4.693502 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319840 8.950343 3.339854 7.701905 8.556292 37 H 7.536452 9.447124 4.069761 5.620791 8.769238 38 H 8.765145 10.843109 5.823337 3.479609 9.938042 39 H 7.111823 9.369773 4.865100 3.484919 8.239516 40 H 5.537775 7.720434 2.495067 5.635459 6.796427 41 H 3.975173 4.881313 4.934004 10.780679 4.541433 42 H 6.516896 5.768607 8.253555 14.943448 6.392986 43 H 6.087979 5.234867 7.413553 14.645067 6.118001 44 H 3.279277 3.905403 3.766910 10.645122 4.105479 45 H 2.600896 4.193050 2.688220 8.939090 3.801599 46 H 5.621116 7.058343 2.928421 9.534944 6.702694 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897776 6.796855 4.135518 11.231568 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059163 4.642821 4.775072 3.904005 4.685367 18 C 6.701576 4.261754 4.243119 3.657464 4.328555 19 C 10.729667 8.843147 8.893760 8.885360 9.193357 20 C 7.539973 5.241859 5.256240 4.914149 5.440378 21 C 8.506276 6.291218 6.504417 6.129367 6.731577 22 C 9.463029 7.367342 7.566665 7.320516 7.834363 23 C 9.560935 7.552864 7.595343 7.511086 7.870378 24 C 8.713034 6.706157 6.560956 6.562506 6.804673 25 C 7.668887 5.507046 5.307301 5.204430 5.504005 26 C 3.275490 2.526999 1.516899 2.515761 3.005634 27 C 3.988709 3.631446 2.524607 3.556885 3.573076 28 C 4.572006 4.768037 3.792937 4.697690 4.577413 29 C 4.599149 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126399 6.639662 7.570831 33 H 1.077347 2.826905 3.682254 4.707017 5.885204 34 H 4.664423 2.621647 1.920090 2.500077 3.033646 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928177 5.584990 5.825538 4.937371 5.690478 37 H 8.663963 6.453006 6.799783 6.301028 7.018438 38 H 10.278382 8.231765 8.528931 8.252392 8.813450 39 H 9.030770 7.163008 6.898063 7.032285 7.137698 40 H 7.144200 5.016991 4.583683 4.572019 4.725235 41 H 4.483898 3.885450 2.719273 3.784177 3.663075 42 H 5.422491 6.151551 5.412470 6.114833 6.040427 43 H 4.452460 5.044190 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666815 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709271 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276220 6.743219 27 C 4.831427 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909124 8.511750 12.921322 9.526841 30 C 5.825331 8.127928 7.909871 12.698405 9.050878 31 C 4.495996 6.775068 6.558803 11.439567 7.717105 32 H 7.044163 8.467650 7.696363 10.057637 7.993659 33 H 5.482364 7.202616 7.028132 11.452179 8.019006 34 H 2.496700 4.242056 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596152 2.931925 37 H 4.821533 2.724497 2.720695 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830539 6.939753 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468630 8.673094 8.597228 13.567631 9.808979 44 H 3.048893 4.665109 4.601952 9.545447 5.747024 45 H 2.623881 3.921972 3.447469 7.860580 4.309535 46 H 2.745581 4.788898 4.146486 8.476579 5.019926 47 H 2.700006 4.528843 4.396400 9.376464 5.559554 48 H 3.427346 5.714996 5.377458 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012773 9.055340 9.014341 7.910064 6.698295 27 C 8.711424 9.628094 9.391614 8.171432 7.077109 28 C 10.088306 11.009974 10.756327 9.517852 8.443356 29 C 10.818259 11.836994 11.712192 10.533792 9.381848 30 C 10.271388 11.383827 11.419649 10.339546 9.106178 31 C 8.914023 10.045516 10.136033 9.105274 7.844619 32 H 8.885822 9.449508 9.194999 8.331423 7.694817 33 H 8.971377 10.023945 10.224403 9.401939 8.275174 34 H 5.160350 6.037535 5.860441 4.727903 3.549565 35 H 6.797830 8.060859 8.379135 7.515104 6.143215 36 H 2.914579 4.237209 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100729 8.731259 7.454508 6.457853 42 H 11.893296 12.903486 12.753142 11.555290 10.422626 43 H 10.977768 12.140536 12.261849 11.232144 9.968867 44 H 6.694143 7.868468 8.214046 7.466084 6.219111 45 H 5.285875 6.338294 6.570768 5.815834 4.650905 46 H 6.373846 7.347609 7.216196 6.058003 4.837747 47 H 6.757784 7.899572 8.039804 7.069644 5.768721 48 H 7.786300 8.873261 8.855653 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768827 6.330420 6.324698 33 H 3.350749 4.241773 4.665109 4.385986 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262397 9.532877 9.935546 9.105924 37 H 8.310926 9.147173 10.505866 11.120018 10.450235 38 H 10.030583 10.650332 12.032898 12.827342 12.325733 39 H 8.136491 8.216103 9.515001 10.625645 10.571200 40 H 5.880843 6.139347 7.486935 8.480725 8.301523 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616200 5.527935 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335163 5.210197 0.000000 35 H 2.797453 7.017053 4.408721 3.506187 0.000000 36 H 7.756714 9.312482 8.044111 5.277442 5.197338 37 H 9.075170 9.309813 9.029003 5.700665 6.818901 38 H 10.973172 10.250808 10.820484 7.063416 8.932385 39 H 9.408834 8.362909 9.784373 4.992139 8.045139 40 H 7.096855 7.194278 7.758566 2.737960 5.590528 41 H 3.357738 5.078011 4.935926 3.150639 4.414765 42 H 3.376615 7.020076 5.159065 6.903257 5.942122 43 H 2.128750 7.008738 3.760243 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528478 2.456105 45 H 4.131931 4.666074 3.717797 2.380893 3.252348 46 H 4.351816 7.433069 6.367169 2.574655 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512794 48 H 3.200028 7.614894 5.754169 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278105 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757101 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843691 10.146959 7.394882 5.468630 42 H 10.990617 12.198401 13.898515 11.608704 9.502218 43 H 9.597982 11.071228 13.048308 11.517957 9.210507 44 H 5.527605 6.688006 8.667999 8.014697 5.811915 45 H 4.821171 5.458683 7.180099 6.351106 4.310342 46 H 5.805918 6.817168 8.371366 6.278928 3.955905 47 H 5.431194 6.953943 8.829555 7.477564 5.104179 48 H 6.719104 8.079161 9.864363 7.988276 5.618653 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729275 6.819612 6.074926 4.773345 4.901182 48 H 3.322472 5.107260 4.707022 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675313906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277027676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 1578. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000230 0.000001363 -0.000000059 2 9 0.000001329 0.000001690 0.000000618 3 9 0.000000369 0.000000339 0.000000174 4 8 -0.000000109 -0.000000201 -0.000000056 5 7 0.000001447 -0.000000306 0.000000722 6 7 0.000001323 -0.000001054 0.000000619 7 7 0.000002385 -0.000000654 0.000001134 8 7 -0.000000538 0.000000126 -0.000000289 9 7 -0.000002383 -0.000003358 -0.000001104 10 6 0.000001902 -0.000001248 0.000000884 11 6 0.000002097 -0.000000084 0.000000983 12 6 0.000000990 0.000000234 0.000000430 13 6 0.000000350 0.000000447 0.000000132 14 6 -0.000000080 0.000001147 -0.000000096 15 6 -0.000000797 0.000001323 -0.000000376 16 6 -0.000000405 0.000000846 -0.000000163 17 6 -0.000000633 0.000000690 -0.000000270 18 6 -0.000000901 0.000000094 -0.000000386 19 6 -0.000002231 -0.000002713 -0.000001100 20 6 -0.000001182 -0.000000649 -0.000000504 21 6 -0.000001191 -0.000000921 -0.000000473 22 6 -0.000001463 -0.000001584 -0.000000743 23 6 -0.000001768 -0.000002091 -0.000000764 24 6 -0.000001722 -0.000001895 -0.000000723 25 6 -0.000001361 -0.000001165 -0.000000704 26 6 0.000000596 0.000000748 0.000000255 27 6 0.000000329 0.000000404 0.000000199 28 6 0.000000641 0.000000653 0.000000276 29 6 0.000001069 0.000001304 0.000000500 30 6 0.000001298 0.000001644 0.000000638 31 6 0.000001091 0.000001335 0.000000512 32 1 0.000002001 -0.000001854 0.000000949 33 1 0.000002251 0.000000540 0.000001065 34 1 -0.000000344 -0.000000329 -0.000000153 35 1 0.000000240 0.000001630 0.000000109 36 1 -0.000000659 0.000000756 -0.000000382 37 1 -0.000000937 -0.000000511 -0.000000468 38 1 -0.000001544 -0.000001716 -0.000000756 39 1 -0.000001968 -0.000002248 -0.000000933 40 1 -0.000001390 -0.000001017 -0.000000684 41 1 -0.000000012 -0.000000081 -0.000000002 42 1 0.000001264 0.000001493 0.000000575 43 1 0.000001693 0.000002120 0.000000790 44 1 0.000001206 0.000000725 0.000000570 45 1 0.000000727 -0.000000122 0.000000358 46 1 -0.000001080 0.000000812 -0.000000516 47 1 -0.000001071 0.000001780 -0.000000505 48 1 -0.000000602 0.000001558 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001113 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 0.000000022 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= 1.91D-11 DEPred=-1.48D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00163 0.00183 0.00282 0.00355 0.00687 Eigenvalues --- 0.00856 0.01132 0.01332 0.01690 0.01739 Eigenvalues --- 0.01832 0.01871 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02230 0.02233 Eigenvalues --- 0.02245 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02427 Eigenvalues --- 0.02518 0.02624 0.02898 0.03749 0.04570 Eigenvalues --- 0.04940 0.05016 0.05370 0.05467 0.05595 Eigenvalues --- 0.05701 0.05985 0.06472 0.06738 0.07304 Eigenvalues --- 0.07586 0.08185 0.08327 0.09542 0.12783 Eigenvalues --- 0.14905 0.15600 0.15779 0.15921 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16074 0.16212 0.16725 0.17161 Eigenvalues --- 0.19081 0.19563 0.20816 0.22041 0.22208 Eigenvalues --- 0.22787 0.22904 0.23015 0.23758 0.24131 Eigenvalues --- 0.24366 0.24605 0.24871 0.24991 0.25003 Eigenvalues --- 0.25456 0.25630 0.25935 0.26084 0.27535 Eigenvalues --- 0.29601 0.29767 0.30431 0.30944 0.32269 Eigenvalues --- 0.33572 0.34493 0.34728 0.34992 0.35037 Eigenvalues --- 0.35109 0.35179 0.35408 0.35851 0.35952 Eigenvalues --- 0.35991 0.36014 0.36021 0.36040 0.36191 Eigenvalues --- 0.36460 0.36468 0.36541 0.37212 0.38395 Eigenvalues --- 0.39151 0.40979 0.41598 0.42474 0.42923 Eigenvalues --- 0.43448 0.44148 0.46124 0.46344 0.47129 Eigenvalues --- 0.47271 0.47608 0.47997 0.48061 0.48330 Eigenvalues --- 0.48825 0.50182 0.50953 0.52249 0.52814 Eigenvalues --- 0.53129 0.53726 0.54806 0.56069 0.60908 Eigenvalues --- 0.63997 0.69410 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.81608437D-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= 1.62788891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.022147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900739 8.092268 6.695087 2 9 0 -1.721936 11.017722 3.033582 3 9 0 2.311662 9.208264 -0.085596 4 8 0 1.182227 8.320701 4.471582 5 7 0 1.081397 11.279519 4.988725 6 7 0 2.355816 11.068364 5.374941 7 7 0 2.181711 13.006216 4.224083 8 7 0 -0.474766 7.323561 6.509813 9 7 0 3.565073 4.010583 12.040696 10 6 0 2.971542 12.130597 4.894044 11 6 0 0.999588 12.431904 4.301581 12 6 0 0.044980 10.310213 5.235655 13 6 0 0.064274 9.133268 4.230942 14 6 0 -1.252587 8.310145 4.388833 15 6 0 -1.247101 7.079959 3.480817 16 6 0 -1.420933 7.886517 5.817138 17 6 0 -2.169454 7.369944 8.065330 18 6 0 -0.874242 7.027261 7.792965 19 6 0 2.814073 4.523608 11.322379 20 6 0 0.071300 6.388395 8.713539 21 6 0 -0.192581 6.308569 10.084384 22 6 0 0.700471 5.696678 10.942106 23 6 0 1.887088 5.154669 10.438780 24 6 0 2.164406 5.234429 9.071844 25 6 0 1.261896 5.845993 8.221769 26 6 0 0.183827 9.635114 2.804464 27 6 0 1.217007 9.191698 1.985628 28 6 0 1.306598 9.651804 0.684942 29 6 0 0.400629 10.547858 0.149012 30 6 0 -0.631535 11.001415 0.958253 31 6 0 -0.717788 10.539237 2.255866 32 1 0 4.028167 12.282125 5.038530 33 1 0 0.071188 12.800431 3.897927 34 1 0 1.026350 7.880745 5.322885 35 1 0 -2.084118 8.960758 4.117933 36 1 0 -2.727449 7.222429 8.973512 37 1 0 -1.096451 6.741356 10.489457 38 1 0 0.491395 5.641092 12.000454 39 1 0 3.081944 4.815778 8.684669 40 1 0 1.469445 5.903061 7.163682 41 1 0 1.944175 8.496008 2.372363 42 1 0 0.507739 10.883007 -0.871663 43 1 0 -1.364377 11.708329 0.598541 44 1 0 -0.909863 10.827897 5.198379 45 1 0 0.190841 9.913825 6.237838 46 1 0 -0.389480 6.452575 3.715200 47 1 0 -2.156691 6.498633 3.621130 48 1 0 -1.184078 7.378493 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832647 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654758 4.216151 4.778207 0.000000 5 N 5.378443 3.427797 5.617151 3.005363 0.000000 6 N 6.183147 4.702402 5.768829 3.121381 1.348293 7 N 7.488928 4.539808 5.745838 4.797320 2.185601 8 N 2.551584 5.223642 7.403763 2.809680 4.514970 9 N 9.329652 12.576985 13.252694 9.030313 10.427673 10 C 7.350887 5.169965 5.811393 4.230299 2.075077 11 C 6.306652 3.318799 5.600064 4.118768 1.344191 12 C 3.965663 2.910616 5.887941 2.415636 1.440378 13 C 3.993368 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436243 3.824204 15 C 3.753774 3.991424 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296555 17 C 1.712920 6.230975 9.481425 5.005271 5.942921 18 C 2.538949 6.268500 8.773738 4.115050 5.456188 19 C 8.173508 11.465298 12.342623 8.000891 9.421236 20 C 3.976222 7.543757 9.507663 4.791885 6.230379 21 C 4.690739 8.615617 10.867748 6.119013 7.231812 22 C 6.061743 9.834954 11.684921 6.998948 8.170432 23 C 6.750408 10.111251 11.286026 6.791763 8.238084 24 C 6.282667 9.220127 9.983575 5.626026 7.374814 25 C 4.970315 7.909950 9.023258 4.493821 6.325216 26 C 5.199217 2.365593 3.614185 2.346011 2.877620 27 C 6.351659 3.615239 2.342758 2.634352 3.660052 28 C 7.500379 4.068644 1.341868 4.015713 4.606813 29 C 7.731756 3.612035 2.345549 4.925011 4.941821 30 C 6.820827 2.344404 3.601030 4.776969 4.388186 31 C 5.519024 1.357241 4.053578 3.666246 3.354639 32 H 8.264915 6.219502 6.217047 4.910568 3.113061 33 H 6.230831 2.672159 5.813074 4.650964 2.126861 34 H 4.165298 4.757584 5.715418 0.970864 3.415606 35 H 2.839519 2.353315 6.087183 3.347200 4.019380 36 H 2.444968 7.120258 10.554792 6.062932 6.844401 37 H 4.413350 8.617924 11.381240 6.625823 7.456273 38 H 6.757348 10.686991 12.732270 8.021313 9.016890 39 H 7.105372 9.668307 9.838944 5.800303 7.709873 40 H 4.910266 7.307694 8.011600 3.629722 5.812686 41 H 6.505547 4.498513 2.585328 2.240093 3.916334 42 H 8.755664 4.498949 2.583950 5.964110 5.901733 43 H 7.252874 2.556211 4.497958 5.741225 5.043749 44 H 3.699647 2.319879 6.397017 3.345311 2.052568 45 H 3.617320 3.891601 6.706826 2.576926 2.053898 46 H 4.227853 4.804228 5.416276 2.555831 5.204299 47 H 3.541539 4.577815 6.406879 3.897638 5.934004 48 H 4.647230 3.726990 4.682563 3.260522 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676377 0.000000 9 N 9.782989 11.997272 7.608336 0.000000 10 C 1.318605 1.356241 6.131504 10.833353 0.000000 11 C 2.202429 1.316532 5.757185 11.721529 2.080961 12 C 2.436013 3.585712 3.288420 9.918920 3.463417 13 C 3.210062 4.413991 2.959536 9.974454 4.227989 14 C 4.647662 5.820192 2.465139 10.012347 5.717898 15 C 5.698780 6.886925 3.135389 10.288324 6.730758 16 C 4.958178 6.459736 1.300751 8.866555 6.177229 17 C 6.433862 8.090451 2.300816 7.744265 7.690950 18 C 5.710573 7.604189 1.376174 6.844785 7.016968 19 C 8.855273 11.078824 6.466606 1.158954 9.960652 20 C 6.186062 8.270708 2.455429 5.378700 7.481499 21 C 7.164414 9.210802 3.726579 4.819529 8.417084 22 C 7.911290 10.037692 4.865506 3.500823 9.117683 23 C 7.799613 10.017787 5.071412 2.586639 8.976843 24 C 6.909308 9.159791 4.230095 3.503391 8.103248 25 C 6.047665 8.252051 2.851314 4.822609 7.313884 26 C 3.657744 4.167876 4.416631 11.330320 4.285456 27 C 4.038094 4.526796 5.178830 11.552564 4.491593 28 C 5.010349 4.954132 6.520974 12.879334 5.160716 29 C 5.603928 5.081533 7.184859 13.934196 5.624054 30 C 5.332530 4.753864 6.661156 13.758771 5.454141 31 C 4.410855 4.285669 5.338137 12.518351 4.806616 32 H 2.093596 2.144069 6.857728 10.847266 1.077169 33 H 3.225081 2.145468 6.092300 12.480919 3.138945 34 H 3.454144 5.367745 1.993138 8.157956 4.693498 35 H 5.072976 5.879991 3.315346 10.917314 6.017468 36 H 7.319872 8.950371 3.339854 7.701909 8.556324 37 H 7.536540 9.447208 4.069769 5.620789 8.769329 38 H 8.765203 10.843163 5.823342 3.479608 9.938102 39 H 7.111709 9.369660 4.865096 3.484920 8.239394 40 H 5.537654 7.720323 2.495059 5.635458 6.796305 41 H 3.975165 4.881318 4.934004 10.780677 4.541431 42 H 6.516886 5.768607 8.253554 14.943444 6.392979 43 H 6.087971 5.234865 7.413551 14.645056 6.117994 44 H 3.279278 3.905402 3.766901 10.645099 4.105478 45 H 2.600899 4.193049 2.688209 8.939064 3.801600 46 H 5.621112 7.058342 2.928438 9.534972 6.702691 47 H 6.657404 7.844357 3.442945 10.479412 7.722571 48 H 5.897774 6.796857 4.135529 11.231591 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862132 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059184 4.642840 4.775080 3.904005 4.685359 18 C 6.701580 4.261758 4.243122 3.657465 4.328559 19 C 10.729637 8.843127 8.893753 8.885362 9.193376 20 C 7.539966 5.241853 5.256239 4.914151 5.440388 21 C 8.506310 6.291245 6.504435 6.129373 6.731578 22 C 9.463050 7.367358 7.566678 7.320521 7.834369 23 C 9.560911 7.552848 7.595337 7.511088 7.870396 24 C 8.712971 6.706109 6.560932 6.562505 6.804700 25 C 7.668826 5.506997 5.307275 5.204428 5.504031 26 C 3.275494 2.526999 1.516899 2.515761 3.005632 27 C 3.988715 3.631445 2.524607 3.556884 3.573074 28 C 4.572012 4.768037 3.792937 4.697690 4.577411 29 C 4.599154 5.104596 4.333169 5.071151 5.083529 30 C 3.985562 4.385384 3.832051 4.404261 4.703197 31 C 3.273610 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126397 6.639661 7.570829 33 H 1.077347 2.826905 3.682259 4.707020 5.885208 34 H 4.664422 2.621643 1.920089 2.500079 3.033654 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928202 5.585012 5.825547 4.937370 5.690468 37 H 8.664036 6.453065 6.799818 6.301039 7.018432 38 H 10.278426 8.231797 8.528953 8.252399 8.813451 39 H 9.030672 7.162937 6.898024 7.032281 7.137732 40 H 7.144101 5.016909 4.583634 4.572013 4.725274 41 H 4.483905 3.885450 2.719273 3.784176 3.663074 42 H 5.422495 6.151550 5.412470 6.114833 6.040424 43 H 4.452460 5.044189 4.676144 5.091804 5.453722 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207094 46 H 6.166500 4.169161 2.767308 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018463 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192386 5.727612 10.276214 6.743219 27 C 4.831427 7.193725 6.540892 10.560142 7.378071 28 C 6.074134 8.471125 7.884687 11.904871 8.754094 29 C 6.521386 8.909128 8.511752 12.921317 9.526841 30 C 5.825332 8.127935 7.909873 12.698398 9.050877 31 C 4.495998 6.775075 6.558805 11.439559 7.717104 32 H 7.044167 8.467677 7.696371 10.057603 7.993656 33 H 5.482367 7.202633 7.028133 11.452149 8.018998 34 H 2.496701 4.242062 3.231405 7.103538 3.825671 35 H 2.116861 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724490 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755205 4.025705 2.674452 4.583195 2.142991 41 H 4.854061 7.113357 6.283599 9.830538 6.939755 42 H 7.578838 9.968893 9.583967 13.944741 10.595664 43 H 6.468632 8.673101 8.597230 13.567622 9.808978 44 H 3.048897 4.665128 4.601954 9.545426 5.747017 45 H 2.623886 3.921996 3.447473 7.860557 4.309529 46 H 2.745583 4.788894 4.146495 8.476606 5.019943 47 H 2.700003 4.528826 4.396400 9.376485 5.559562 48 H 3.427346 5.714989 5.377462 10.154035 6.478004 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012790 9.055352 9.014336 7.910043 6.698273 27 C 8.711441 9.628108 9.391612 8.171414 7.077090 28 C 10.088323 11.009988 10.756326 9.517835 8.443338 29 C 10.818275 11.837007 11.712189 10.533773 9.381829 30 C 10.271404 11.383839 11.419644 10.339524 9.106158 31 C 8.914039 10.045527 10.136027 9.105251 7.844596 32 H 8.885872 9.449544 9.194974 8.331341 7.694742 33 H 8.971404 10.023960 10.224379 9.401881 8.275120 34 H 5.160368 6.037548 5.860438 4.727880 3.549538 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914573 4.237206 5.264655 5.281293 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296136 9.100744 8.731259 7.454492 6.457835 42 H 11.893313 12.903499 12.753140 11.555272 10.422608 43 H 10.977783 12.140547 12.261843 11.232122 9.968846 44 H 6.694166 7.868481 8.214028 7.466040 6.219067 45 H 5.285905 6.338311 6.570748 5.815780 4.650849 46 H 6.373853 7.347621 7.216221 6.058040 4.837783 47 H 6.757774 7.899570 8.039822 7.069681 5.768757 48 H 7.786304 8.873270 8.855672 7.735930 6.465847 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174318 5.768817 6.330410 6.324689 33 H 3.350758 4.241785 4.665122 4.385998 3.517379 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235588 8.262401 9.532880 9.935550 9.105930 37 H 8.310960 9.147205 10.505897 11.120050 10.450267 38 H 10.030605 10.650354 12.032921 12.827364 12.325755 39 H 8.136454 8.216070 9.514969 10.625612 10.571165 40 H 5.880800 6.139308 7.486900 8.480690 8.301486 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359564 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616200 5.527935 5.915380 5.449042 48 H 2.664453 3.042318 3.799658 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417715 5.335158 5.210197 0.000000 35 H 2.797454 7.017050 4.408723 3.506187 0.000000 36 H 7.756722 9.312517 8.044131 5.277449 5.197337 37 H 9.075203 9.309911 9.029067 5.700698 6.818911 38 H 10.973193 10.250876 10.820520 7.063437 8.932390 39 H 9.408797 8.362775 9.784285 4.992102 8.045131 40 H 7.096815 7.194149 7.758479 2.737901 5.590519 41 H 3.357738 5.078006 4.935938 3.150640 4.414765 42 H 3.376615 7.020065 5.159077 6.903257 5.942124 43 H 2.128750 7.008728 3.760250 6.533407 4.522532 44 H 2.962870 5.150192 2.558228 3.528474 2.456103 45 H 4.131930 4.666075 3.717795 2.380888 3.252348 46 H 4.351810 7.433065 6.367172 2.574664 3.053682 47 H 4.501208 8.585469 6.689748 3.864965 2.512796 48 H 3.200024 7.614892 5.754173 3.670519 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278086 0.000000 38 H 4.692970 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186651 8.843723 10.146983 7.394851 5.468591 42 H 10.990621 12.198432 13.898537 11.608673 9.502185 43 H 9.597990 11.071261 13.048329 11.517921 9.210470 44 H 5.527626 6.688060 8.668028 8.014632 5.811844 45 H 4.821197 5.458749 7.180134 6.351027 4.310248 46 H 5.805912 6.817166 8.371372 6.278974 3.955957 47 H 5.431173 6.953916 8.829542 7.477615 5.104239 48 H 6.719094 8.079157 9.864367 7.988310 5.618688 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380056 6.439957 6.187644 4.649092 4.322120 47 H 4.729274 6.819612 6.074927 4.773345 4.901184 48 H 3.322477 5.107258 4.707017 4.427714 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675561579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277275373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000012 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3464 3293. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2612 29. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000177 0.000001447 -0.000000143 2 9 0.000001320 0.000001689 0.000000637 3 9 0.000000350 0.000000344 0.000000185 4 8 -0.000000075 -0.000000237 -0.000000017 5 7 0.000001312 -0.000000233 0.000000625 6 7 0.000001472 -0.000001009 0.000000843 7 7 0.000002255 -0.000000668 0.000001186 8 7 -0.000000632 0.000000159 -0.000000267 9 7 -0.000002393 -0.000003389 -0.000001107 10 6 0.000001950 -0.000001311 0.000000745 11 6 0.000002073 -0.000000063 0.000000933 12 6 0.000000932 0.000000165 0.000000419 13 6 0.000000281 0.000000536 0.000000209 14 6 -0.000000019 0.000001118 -0.000000039 15 6 -0.000000777 0.000001302 -0.000000354 16 6 -0.000000514 0.000000863 -0.000000193 17 6 -0.000000547 0.000000678 -0.000000323 18 6 -0.000000781 0.000000011 -0.000000313 19 6 -0.000002144 -0.000002740 -0.000001027 20 6 -0.000001126 -0.000000647 -0.000000578 21 6 -0.000001156 -0.000000872 -0.000000565 22 6 -0.000001494 -0.000001532 -0.000000718 23 6 -0.000001783 -0.000002076 -0.000000825 24 6 -0.000001848 -0.000001841 -0.000000899 25 6 -0.000001363 -0.000001247 -0.000000609 26 6 0.000000621 0.000000718 0.000000233 27 6 0.000000360 0.000000380 0.000000190 28 6 0.000000573 0.000000727 0.000000207 29 6 0.000001111 0.000001264 0.000000529 30 6 0.000001324 0.000001614 0.000000654 31 6 0.000001064 0.000001384 0.000000440 32 1 0.000002009 -0.000001860 0.000000960 33 1 0.000002332 0.000000533 0.000001084 34 1 -0.000000338 -0.000000326 -0.000000187 35 1 0.000000225 0.000001619 0.000000107 36 1 -0.000000702 0.000000716 -0.000000295 37 1 -0.000000963 -0.000000460 -0.000000437 38 1 -0.000001535 -0.000001703 -0.000000708 39 1 -0.000001981 -0.000002277 -0.000000915 40 1 -0.000001406 -0.000001047 -0.000000639 41 1 -0.000000014 -0.000000067 0.000000015 42 1 0.000001266 0.000001483 0.000000600 43 1 0.000001690 0.000002113 0.000000797 44 1 0.000001264 0.000000711 0.000000570 45 1 0.000000735 -0.000000123 0.000000325 46 1 -0.000001104 0.000000825 -0.000000525 47 1 -0.000001071 0.000001786 -0.000000509 48 1 -0.000000579 0.000001543 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001114 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 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -1.05D-11 DEPred=-1.02D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00157 0.00248 0.00275 0.00356 0.00680 Eigenvalues --- 0.00855 0.01132 0.01334 0.01689 0.01733 Eigenvalues --- 0.01831 0.01869 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02229 0.02233 Eigenvalues --- 0.02244 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02427 Eigenvalues --- 0.02518 0.02624 0.02899 0.03743 0.04571 Eigenvalues --- 0.04894 0.05010 0.05362 0.05452 0.05595 Eigenvalues --- 0.05701 0.05986 0.06467 0.06732 0.07186 Eigenvalues --- 0.07551 0.08175 0.08283 0.09540 0.12784 Eigenvalues --- 0.14827 0.15577 0.15780 0.15920 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16078 0.16207 0.16715 0.17165 Eigenvalues --- 0.19087 0.19564 0.20839 0.22040 0.22165 Eigenvalues --- 0.22793 0.22873 0.23020 0.23757 0.24130 Eigenvalues --- 0.24360 0.24605 0.24863 0.24990 0.25002 Eigenvalues --- 0.25419 0.25610 0.25934 0.26100 0.27513 Eigenvalues --- 0.29559 0.29754 0.30433 0.30938 0.32263 Eigenvalues --- 0.33564 0.34496 0.34721 0.34991 0.35037 Eigenvalues --- 0.35108 0.35180 0.35406 0.35851 0.35952 Eigenvalues --- 0.35991 0.36013 0.36022 0.36038 0.36190 Eigenvalues --- 0.36459 0.36466 0.36542 0.37223 0.38351 Eigenvalues --- 0.39151 0.40949 0.41552 0.42469 0.42917 Eigenvalues --- 0.43417 0.44154 0.46124 0.46346 0.47114 Eigenvalues --- 0.47266 0.47614 0.48005 0.48092 0.48327 Eigenvalues --- 0.48825 0.50140 0.50945 0.52257 0.52818 Eigenvalues --- 0.53124 0.53725 0.54797 0.56053 0.60899 Eigenvalues --- 0.63960 0.69308 1.28950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.87093608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57298366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20417 -0.00000 0.00000 0.00001 0.00001 1.20418 D6 -0.89369 0.00000 0.00000 0.00001 0.00001 -0.89368 D7 -2.97417 -0.00000 0.00000 0.00001 0.00001 -2.97416 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.500307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092295 6.695094 2 9 0 -1.721948 11.017703 3.033570 3 9 0 2.311687 9.208287 -0.085584 4 8 0 1.182237 8.320717 4.471590 5 7 0 1.081372 11.279535 4.988728 6 7 0 2.355791 11.068398 5.374956 7 7 0 2.181672 13.006241 4.224086 8 7 0 -0.474761 7.323549 6.509808 9 7 0 3.565052 4.010530 12.040684 10 6 0 2.971508 12.130635 4.894057 11 6 0 0.999555 12.431916 4.301578 12 6 0 0.044965 10.310218 5.235654 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252577 8.310135 4.388829 15 6 0 -1.247072 7.079945 3.480819 16 6 0 -1.420926 7.886514 5.817135 17 6 0 -2.169437 7.369972 8.065338 18 6 0 -0.874233 7.027267 7.792965 19 6 0 2.814058 4.523567 11.322371 20 6 0 0.071306 6.388393 8.713537 21 6 0 -0.192537 6.308640 10.084393 22 6 0 0.700508 5.696737 10.942114 23 6 0 1.887079 5.154642 10.438773 24 6 0 2.164361 5.234331 9.071826 25 6 0 1.261857 5.845908 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191711 1.985635 28 6 0 1.306614 9.651816 0.684948 29 6 0 0.400638 10.547859 0.149012 30 6 0 -0.631536 11.001404 0.958247 31 6 0 -0.717790 10.539228 2.255860 32 1 0 4.028130 12.282176 5.038551 33 1 0 0.071154 12.800429 3.897914 34 1 0 1.026359 7.880755 5.322890 35 1 0 -2.084112 8.960739 4.117921 36 1 0 -2.727427 7.222467 8.973524 37 1 0 -1.096371 6.741497 10.489475 38 1 0 0.491463 5.641207 12.000471 39 1 0 3.081864 4.815613 8.684640 40 1 0 1.469376 5.902921 7.163657 41 1 0 1.944196 8.496031 2.372375 42 1 0 0.507750 10.883007 -0.871663 43 1 0 -1.364384 11.708309 0.598530 44 1 0 -0.909884 10.827891 5.198372 45 1 0 0.190824 9.913832 6.237838 46 1 0 -0.389449 6.452569 3.715214 47 1 0 -2.156659 6.498613 3.621124 48 1 0 -1.184040 7.378475 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378405 3.427799 5.617151 3.005364 0.000000 6 N 6.183111 4.702405 5.768834 3.121386 1.348293 7 N 7.488889 4.539809 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403764 2.809683 4.514982 9 N 9.329650 12.577001 13.252697 9.030321 10.427712 10 C 7.350849 5.169967 5.811394 4.230300 2.075077 11 C 6.306614 3.318798 5.600058 4.118766 1.344191 12 C 3.965629 2.910616 5.887941 2.415635 1.440378 13 C 3.993355 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753794 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200380 7.107853 2.962344 4.296551 17 C 1.712920 6.230961 9.481424 5.005263 5.942893 18 C 2.538949 6.268496 8.773737 4.115047 5.456182 19 C 8.173506 11.465311 12.342625 8.000898 9.421270 20 C 3.976222 7.543758 9.507662 4.791884 6.230386 21 C 4.690739 8.615595 10.867729 6.118988 7.231767 22 C 6.061743 9.834939 11.684905 6.998929 8.170404 23 C 6.750406 10.111261 11.286028 6.791767 8.238111 24 C 6.282664 9.220158 9.983596 5.626057 7.374893 25 C 4.970312 7.909981 9.023280 4.493856 6.325293 26 C 5.199207 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015714 4.606813 29 C 7.731749 3.612035 2.345548 4.925012 4.941822 30 C 6.820815 2.344404 3.601030 4.776970 4.388188 31 C 5.519009 1.357241 4.053578 3.666246 3.354640 32 H 8.264878 6.219505 6.217051 4.910571 3.113061 33 H 6.230793 2.672156 5.813065 4.650960 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415611 35 H 2.839518 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120243 10.554790 6.062923 6.844367 37 H 4.413351 8.617877 11.381203 6.625777 7.456177 38 H 6.757349 10.686964 12.732242 8.021283 9.016833 39 H 7.105369 9.668357 9.838983 5.800356 7.709995 40 H 4.910260 7.307746 8.011643 3.629795 5.812817 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901734 43 H 7.252860 2.556210 4.497958 5.741225 5.043750 44 H 3.699607 2.319880 6.397017 3.345311 2.052568 45 H 3.617282 3.891601 6.706826 2.576926 2.053897 46 H 4.227868 4.804232 5.416289 2.555833 5.204302 47 H 3.541573 4.577813 6.406883 3.897639 5.934005 48 H 4.647250 3.726995 4.682564 3.260516 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676388 0.000000 9 N 9.783034 11.997324 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833405 0.000000 11 C 2.202429 1.316531 5.757195 11.721573 2.080961 12 C 2.436013 3.585712 3.288430 9.918948 3.463417 13 C 3.210065 4.413990 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012345 5.717899 15 C 5.698784 6.886924 3.135376 10.288301 6.730760 16 C 4.958175 6.459731 1.300751 8.866555 6.177225 17 C 6.433832 8.090420 2.300817 7.744262 7.690920 18 C 5.710565 7.604182 1.376174 6.844784 7.016961 19 C 8.855312 11.078868 6.466605 1.158954 9.960697 20 C 6.186068 8.270716 2.455428 5.378699 7.481506 21 C 7.164361 9.210751 3.726574 4.819529 8.417030 22 C 7.911255 10.037659 4.865502 3.500823 9.117646 23 C 7.799644 10.017821 5.071412 2.586639 8.976878 24 C 6.909402 9.159885 4.230098 3.503390 8.103348 25 C 6.047755 8.252138 2.851319 4.822609 7.313977 26 C 3.657749 4.167874 4.416633 11.330330 4.285458 27 C 4.038099 4.526793 5.178831 11.552571 4.491594 28 C 5.010354 4.954128 6.520975 12.879340 5.160718 29 C 5.603934 5.081530 7.184860 13.934204 5.624056 30 C 5.332535 4.753863 6.661158 13.758782 5.454144 31 C 4.410860 4.285668 5.338139 12.518364 4.806619 32 H 2.093596 2.144069 6.857740 10.847324 1.077169 33 H 3.225082 2.145468 6.092309 12.480960 3.138945 34 H 3.454152 5.367749 1.993141 8.157963 4.693504 35 H 5.072978 5.879990 3.315347 10.917316 6.017468 36 H 7.319835 8.950334 3.339854 7.701903 8.556286 37 H 7.536431 9.447100 4.069759 5.620791 8.769216 38 H 8.765133 10.843095 5.823336 3.479608 9.938028 39 H 7.111857 9.369807 4.865102 3.484919 8.239553 40 H 5.537809 7.720467 2.495069 5.635459 6.796462 41 H 3.975170 4.881314 4.934006 10.780682 4.541431 42 H 6.516891 5.768604 8.253555 14.943452 6.392981 43 H 6.087975 5.234864 7.413553 14.645069 6.117996 44 H 3.279277 3.905402 3.766910 10.645126 4.105478 45 H 2.600897 4.193050 2.688222 8.939095 3.801600 46 H 5.621118 7.058345 2.928419 9.534940 6.702696 47 H 6.657407 7.844355 3.442934 10.479386 7.722573 48 H 5.897775 6.796855 4.135517 11.231565 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642816 4.775069 3.904006 4.685370 18 C 6.701574 4.261752 4.243119 3.657464 4.328555 19 C 10.729675 8.843151 8.893762 8.885360 9.193355 20 C 7.539973 5.241858 5.256240 4.914149 5.440377 21 C 8.506265 6.291209 6.504412 6.129366 6.731579 22 C 9.463022 7.367335 7.566662 7.320515 7.834364 23 C 9.560940 7.552867 7.595344 7.511086 7.870377 24 C 8.713052 6.706168 6.560963 6.562507 6.804669 25 C 7.668903 5.507057 5.307308 5.204431 5.504001 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988710 3.631445 2.524608 3.556885 3.573078 28 C 4.572007 4.768037 3.792937 4.697691 4.577415 29 C 4.599149 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131199 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664425 2.621647 1.920090 2.500077 3.033646 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928167 5.584984 5.825535 4.937372 5.690482 37 H 8.663939 6.452988 6.799773 6.301025 7.018441 38 H 10.278367 8.231754 8.528925 8.252390 8.813452 39 H 9.030798 7.163026 6.898074 7.032287 7.137692 40 H 7.144228 5.017012 4.583697 4.572022 4.725227 41 H 4.483900 3.885449 2.719273 3.784178 3.663078 42 H 5.422491 6.151550 5.412470 6.114834 6.040429 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166502 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727610 10.276222 6.743219 27 C 4.831428 7.193721 6.540890 10.560148 7.378070 28 C 6.074134 8.471122 7.884685 11.904876 8.754094 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127926 7.909870 12.698407 9.050877 31 C 4.495995 6.775065 6.558802 11.439569 7.717105 32 H 7.044164 8.467646 7.696364 10.057652 7.993663 33 H 5.482361 7.202607 7.028128 11.452184 8.019005 34 H 2.496700 4.242055 3.231402 7.103544 3.825671 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821531 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854063 7.113355 6.283598 9.830541 6.939754 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468629 8.673091 8.597227 13.567633 9.808979 44 H 3.048890 4.665101 4.601948 9.545449 5.747022 45 H 2.623881 3.921966 3.447467 7.860584 4.309535 46 H 2.745581 4.788900 4.146486 8.476575 5.019925 47 H 2.700006 4.528848 4.396402 9.376461 5.559554 48 H 3.427346 5.714999 5.377458 10.154011 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012768 9.055336 9.014342 7.910071 6.698302 27 C 8.711420 9.628091 9.391616 8.171439 7.077116 28 C 10.088303 11.009971 10.756329 9.517859 8.443362 29 C 10.818255 11.836991 11.712194 10.533798 9.381854 30 C 10.271383 11.383823 11.419651 10.339552 9.106185 31 C 8.914017 10.045512 10.136034 9.105280 7.844625 32 H 8.885814 9.449504 9.195011 8.331450 7.694841 33 H 8.971365 10.023936 10.224407 9.401954 8.275188 34 H 5.160345 6.037532 5.860443 4.727910 3.549573 35 H 6.797829 8.060858 8.379135 7.515106 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296116 9.100727 8.731261 7.454516 6.457860 42 H 11.893292 12.903483 12.753144 11.555296 10.422632 43 H 10.977762 12.140532 12.261850 11.232150 9.968873 44 H 6.694133 7.868461 8.214047 7.466093 6.219120 45 H 5.285865 6.338287 6.570771 5.815847 4.650918 46 H 6.373847 7.347609 7.216193 6.057998 4.837741 47 H 6.757789 7.899576 8.039802 7.069637 5.768714 48 H 7.786300 8.873261 8.855651 7.735899 6.465819 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174321 5.768821 6.330414 6.324693 33 H 3.350751 4.241777 4.665112 4.385988 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032100 36 H 7.235579 8.262397 9.532876 9.935544 9.105921 37 H 8.310917 9.147165 10.505858 11.120009 10.450224 38 H 10.030577 10.650326 12.032893 12.827336 12.325727 39 H 8.136502 8.216115 9.515012 10.625656 10.571211 40 H 5.880856 6.139360 7.486947 8.480737 8.301535 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669940 6.125342 5.452813 46 H 3.359572 3.615950 4.721687 5.487571 5.324602 47 H 3.997810 4.616203 5.527937 5.915380 5.449041 48 H 2.664454 3.042318 3.799659 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335165 5.210199 0.000000 35 H 2.797452 7.017052 4.408719 3.506187 0.000000 36 H 7.756711 9.312477 8.044100 5.277441 5.197338 37 H 9.075159 9.309791 9.028979 5.700657 6.818898 38 H 10.973165 10.250795 10.820469 7.063411 8.932383 39 H 9.408845 8.362950 9.784396 4.992150 8.045142 40 H 7.096867 7.194316 7.758590 2.737976 5.590531 41 H 3.357738 5.078008 4.935929 3.150640 4.414765 42 H 3.376615 7.020070 5.159068 6.903257 5.942122 43 H 2.128750 7.008732 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528477 2.456103 45 H 4.131931 4.666075 3.717796 2.380893 3.252349 46 H 4.351817 7.433071 6.367171 2.574655 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512794 48 H 3.200028 7.614893 5.754170 3.670509 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468956 0.000000 41 H 8.186648 8.843684 10.146954 7.394894 5.468643 42 H 10.990616 12.198392 13.898509 11.608715 9.502229 43 H 9.597979 11.071218 13.048301 11.517967 9.210517 44 H 5.527596 6.687987 8.667988 8.014712 5.811932 45 H 4.821164 5.458663 7.180087 6.351125 4.310365 46 H 5.805921 6.817171 8.371367 6.278920 3.955895 47 H 5.431199 6.953952 8.829561 7.477554 5.104167 48 H 6.719107 8.079162 9.864364 7.988270 5.618647 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439968 6.187652 4.649092 4.322117 47 H 4.729278 6.819613 6.074925 4.773343 4.901183 48 H 3.322474 5.107263 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675627853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277341606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000019 0.000017 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3223 2955. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3174 2644. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000246 0.000001369 -0.000000044 2 9 0.000001319 0.000001696 0.000000618 3 9 0.000000385 0.000000327 0.000000160 4 8 -0.000000032 -0.000000182 -0.000000046 5 7 0.000001441 -0.000000357 0.000000825 6 7 0.000001260 -0.000001036 0.000000470 7 7 0.000002612 -0.000000665 0.000001140 8 7 -0.000000624 0.000000159 -0.000000448 9 7 -0.000002441 -0.000003299 -0.000001166 10 6 0.000001876 -0.000001119 0.000000934 11 6 0.000002076 -0.000000215 0.000001006 12 6 0.000000995 0.000000254 0.000000434 13 6 0.000000223 0.000000423 0.000000107 14 6 -0.000000093 0.000001127 -0.000000083 15 6 -0.000000788 0.000001379 -0.000000332 16 6 -0.000000241 0.000000793 -0.000000047 17 6 -0.000000776 0.000000687 -0.000000278 18 6 -0.000000792 0.000000168 -0.000000455 19 6 -0.000002152 -0.000002787 -0.000001018 20 6 -0.000001144 -0.000000705 -0.000000469 21 6 -0.000001199 -0.000000884 -0.000000470 22 6 -0.000001492 -0.000001605 -0.000000753 23 6 -0.000001747 -0.000002092 -0.000000776 24 6 -0.000001703 -0.000001875 -0.000000709 25 6 -0.000001400 -0.000001175 -0.000000757 26 6 0.000000623 0.000000720 0.000000309 27 6 0.000000377 0.000000369 0.000000184 28 6 0.000000592 0.000000676 0.000000306 29 6 0.000001108 0.000001292 0.000000476 30 6 0.000001304 0.000001650 0.000000620 31 6 0.000001032 0.000001396 0.000000508 32 1 0.000001971 -0.000001854 0.000000932 33 1 0.000002203 0.000000576 0.000001033 34 1 -0.000000333 -0.000000383 -0.000000146 35 1 0.000000219 0.000001609 0.000000099 36 1 -0.000000694 0.000000752 -0.000000343 37 1 -0.000000948 -0.000000524 -0.000000457 38 1 -0.000001554 -0.000001720 -0.000000728 39 1 -0.000001956 -0.000002240 -0.000000940 40 1 -0.000001379 -0.000000997 -0.000000677 41 1 -0.000000017 -0.000000082 -0.000000009 42 1 0.000001257 0.000001491 0.000000582 43 1 0.000001694 0.000002117 0.000000793 44 1 0.000001175 0.000000746 0.000000576 45 1 0.000000742 -0.000000141 0.000000357 46 1 -0.000001076 0.000000816 -0.000000509 47 1 -0.000001056 0.000001785 -0.000000507 48 1 -0.000000602 0.000001560 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000043 Search for a local minimum. Step number 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= -3.46D-11 DEPred=-2.50D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00155 0.00184 0.00283 0.00356 0.00687 Eigenvalues --- 0.00855 0.01133 0.01333 0.01690 0.01741 Eigenvalues --- 0.01832 0.01871 0.01934 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02230 0.02233 Eigenvalues --- 0.02245 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02334 0.02428 Eigenvalues --- 0.02517 0.02625 0.02897 0.03749 0.04570 Eigenvalues --- 0.04950 0.05022 0.05370 0.05475 0.05594 Eigenvalues --- 0.05701 0.05984 0.06473 0.06740 0.07312 Eigenvalues --- 0.07605 0.08185 0.08331 0.09542 0.12783 Eigenvalues --- 0.14890 0.15603 0.15782 0.15921 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16077 0.16214 0.16728 0.17168 Eigenvalues --- 0.19084 0.19562 0.20830 0.22041 0.22222 Eigenvalues --- 0.22790 0.22918 0.23010 0.23763 0.24138 Eigenvalues --- 0.24372 0.24605 0.24876 0.24992 0.25004 Eigenvalues --- 0.25485 0.25630 0.25935 0.26098 0.27539 Eigenvalues --- 0.29622 0.29776 0.30433 0.30949 0.32263 Eigenvalues --- 0.33568 0.34487 0.34736 0.34994 0.35037 Eigenvalues --- 0.35109 0.35182 0.35407 0.35851 0.35952 Eigenvalues --- 0.35991 0.36014 0.36021 0.36042 0.36191 Eigenvalues --- 0.36457 0.36470 0.36542 0.37222 0.38404 Eigenvalues --- 0.39154 0.40985 0.41619 0.42470 0.42926 Eigenvalues --- 0.43464 0.44161 0.46124 0.46337 0.47132 Eigenvalues --- 0.47272 0.47611 0.47998 0.48053 0.48330 Eigenvalues --- 0.48824 0.50222 0.50930 0.52234 0.52817 Eigenvalues --- 0.53140 0.53727 0.54820 0.56070 0.60915 Eigenvalues --- 0.64015 0.69467 1.29043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.72881068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53971 0.46029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60813 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.747425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092284 6.695092 2 9 0 -1.721943 11.017712 3.033575 3 9 0 2.311675 9.208275 -0.085589 4 8 0 1.182233 8.320711 4.471588 5 7 0 1.081383 11.279529 4.988727 6 7 0 2.355801 11.068384 5.374953 7 7 0 2.181692 13.006228 4.224084 8 7 0 -0.474763 7.323555 6.509810 9 7 0 3.565063 4.010554 12.040687 10 6 0 2.971524 12.130617 4.894054 11 6 0 0.999572 12.431909 4.301577 12 6 0 0.044971 10.310217 5.235654 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247085 7.079951 3.480819 16 6 0 -1.420930 7.886516 5.817137 17 6 0 -2.169445 7.369960 8.065335 18 6 0 -0.874237 7.027265 7.792965 19 6 0 2.814065 4.523585 11.322373 20 6 0 0.071303 6.388394 8.713538 21 6 0 -0.192558 6.308606 10.084388 22 6 0 0.700491 5.696708 10.942109 23 6 0 1.887084 5.154654 10.438775 24 6 0 2.164382 5.234377 9.071833 25 6 0 1.261876 5.845949 8.221760 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217014 9.191704 1.985632 28 6 0 1.306607 9.651809 0.684945 29 6 0 0.400633 10.547857 0.149012 30 6 0 -0.631536 11.001408 0.958249 31 6 0 -0.717790 10.539232 2.255862 32 1 0 4.028147 12.282152 5.038546 33 1 0 0.071173 12.800429 3.897914 34 1 0 1.026354 7.880751 5.322888 35 1 0 -2.084115 8.960748 4.117926 36 1 0 -2.727437 7.222451 8.973519 37 1 0 -1.096409 6.741429 10.489467 38 1 0 0.491431 5.641150 12.000462 39 1 0 3.081902 4.815692 8.684652 40 1 0 1.469409 5.902989 7.163668 41 1 0 1.944186 8.496020 2.372371 42 1 0 0.507745 10.883005 -0.871664 43 1 0 -1.364381 11.708317 0.598533 44 1 0 -0.909876 10.827895 5.198374 45 1 0 0.190830 9.913830 6.237838 46 1 0 -0.389463 6.452572 3.715210 47 1 0 -2.156673 6.498622 3.621128 48 1 0 -1.184056 7.378483 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832636 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216151 4.778208 0.000000 5 N 5.378422 3.427799 5.617152 3.005362 0.000000 6 N 6.183126 4.702405 5.768836 3.121383 1.348293 7 N 7.488907 4.539811 5.745835 4.797317 2.185601 8 N 2.551584 5.223645 7.403762 2.809681 4.514977 9 N 9.329651 12.576994 13.252693 9.030316 10.427694 10 C 7.350865 5.169968 5.811396 4.230298 2.075077 11 C 6.306632 3.318800 5.600059 4.118764 1.344191 12 C 3.965644 2.910616 5.887941 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753786 3.991425 5.469351 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296553 17 C 1.712920 6.230968 9.481424 5.005267 5.942905 18 C 2.538949 6.268498 8.773737 4.115048 5.456184 19 C 8.173507 11.465305 12.342621 8.000894 9.421254 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615606 10.867737 6.118999 7.231788 22 C 6.061743 9.834947 11.684911 6.998937 8.170418 23 C 6.750407 10.111257 11.286025 6.791764 8.238098 24 C 6.282666 9.220144 9.983583 5.626041 7.374856 25 C 4.970313 7.909966 9.023267 4.493838 6.325256 26 C 5.199212 2.365593 3.614185 2.346011 2.877621 27 C 6.351657 3.615239 2.342758 2.634352 3.660053 28 C 7.500377 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925011 4.941823 30 C 6.820821 2.344404 3.601030 4.776969 4.388188 31 C 5.519016 1.357241 4.053578 3.666246 3.354641 32 H 8.264893 6.219506 6.217053 4.910568 3.113062 33 H 6.230813 2.672158 5.813065 4.650960 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120251 10.554790 6.062927 6.844382 37 H 4.413351 8.617901 11.381220 6.625799 7.456223 38 H 6.757349 10.686978 12.732254 8.021297 9.016861 39 H 7.105370 9.668333 9.838962 5.800329 7.709936 40 H 4.910263 7.307721 8.011620 3.629759 5.812754 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964111 5.901735 43 H 7.252867 2.556210 4.497958 5.741225 5.043751 44 H 3.699626 2.319879 6.397017 3.345311 2.052568 45 H 3.617298 3.891601 6.706826 2.576926 2.053897 46 H 4.227861 4.804230 5.416282 2.555832 5.204300 47 H 3.541558 4.577814 6.406880 3.897638 5.934004 48 H 4.647241 3.726993 4.682562 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676382 0.000000 9 N 9.783010 11.997299 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833378 0.000000 11 C 2.202429 1.316532 5.757191 11.721553 2.080961 12 C 2.436013 3.585712 3.288426 9.918936 3.463417 13 C 3.210064 4.413990 2.959539 9.974460 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135380 10.288309 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433844 8.090434 2.300817 7.744263 7.690932 18 C 5.710567 7.604185 1.376174 6.844785 7.016963 19 C 8.855292 11.078847 6.466605 1.158954 9.960673 20 C 6.186063 8.270712 2.455428 5.378699 7.481501 21 C 7.164385 9.210776 3.726576 4.819529 8.417054 22 C 7.911270 10.037675 4.865504 3.500823 9.117662 23 C 7.799628 10.017805 5.071412 2.586639 8.976860 24 C 6.909356 9.159839 4.230096 3.503390 8.103298 25 C 6.047711 8.252096 2.851316 4.822609 7.313931 26 C 3.657749 4.167875 4.416632 11.330324 4.285459 27 C 4.038100 4.526794 5.178830 11.552566 4.491595 28 C 5.010355 4.954130 6.520974 12.879335 5.160720 29 C 5.603935 5.081533 7.184859 13.934199 5.624058 30 C 5.332536 4.753865 6.661157 13.758776 5.454146 31 C 4.410861 4.285670 5.338138 12.518358 4.806620 32 H 2.093596 2.144069 6.857733 10.847293 1.077169 33 H 3.225082 2.145468 6.092306 12.480942 3.138945 34 H 3.454149 5.367746 1.993139 8.157959 4.693501 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319850 8.950351 3.339854 7.701906 8.556302 37 H 7.536481 9.447152 4.069764 5.620790 8.769269 38 H 8.765164 10.843128 5.823339 3.479608 9.938062 39 H 7.111785 9.369735 4.865099 3.484919 8.239475 40 H 5.537734 7.720396 2.495064 5.635458 6.796385 41 H 3.975170 4.881314 4.934004 10.780677 4.541432 42 H 6.516893 5.768606 8.253554 14.943446 6.392984 43 H 6.087976 5.234867 7.413552 14.645063 6.117999 44 H 3.279277 3.905402 3.766907 10.645115 4.105479 45 H 2.600897 4.193050 2.688217 8.939082 3.801599 46 H 5.621115 7.058343 2.928426 9.534952 6.702693 47 H 6.657406 7.844356 3.442938 10.479396 7.722572 48 H 5.897776 6.796856 4.135521 11.231574 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505243 1.499285 2.477731 17 C 7.059170 4.642827 4.775074 3.904005 4.685365 18 C 6.701577 4.261755 4.243120 3.657464 4.328556 19 C 10.729657 8.843141 8.893757 8.885360 9.193363 20 C 7.539970 5.241857 5.256239 4.914150 5.440381 21 C 8.506288 6.291227 6.504423 6.129369 6.731577 22 C 9.463036 7.367347 7.566669 7.320518 7.834364 23 C 9.560927 7.552859 7.595341 7.511086 7.870383 24 C 8.713013 6.706141 6.560948 6.562505 6.804682 25 C 7.668866 5.507030 5.307292 5.204429 5.504013 26 C 3.275491 2.526999 1.516899 2.515761 3.005633 27 C 3.988710 3.631446 2.524607 3.556884 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577412 29 C 4.599150 5.104596 4.333169 5.071151 5.083531 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664423 2.621646 1.920090 2.500078 3.033649 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928184 5.584997 5.825541 4.937371 5.690475 37 H 8.663988 6.453026 6.799795 6.301032 7.018436 38 H 10.278397 8.231776 8.528938 8.252394 8.813450 39 H 9.030737 7.162984 6.898049 7.032283 7.137708 40 H 7.144166 5.016963 4.583666 4.572016 4.725247 41 H 4.483900 3.885450 2.719273 3.784177 3.663075 42 H 5.422492 6.151551 5.412470 6.114833 6.040426 43 H 4.452460 5.044189 4.676144 5.091803 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935161 3.752753 2.447906 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276217 6.743219 27 C 4.831427 7.193723 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904872 8.754093 29 C 6.521385 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127930 7.909871 12.698402 9.050877 31 C 4.495997 6.775070 6.558804 11.439564 7.717104 32 H 7.044165 8.467658 7.696365 10.057625 7.993657 33 H 5.482365 7.202621 7.028132 11.452169 8.019003 34 H 2.496700 4.242058 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821536 2.724495 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939753 42 H 7.578837 9.968890 9.583966 13.944743 10.595664 43 H 6.468630 8.673096 8.597229 13.567628 9.808979 44 H 3.048894 4.665115 4.601953 9.545440 5.747022 45 H 2.623883 3.921979 3.447470 7.860573 4.309533 46 H 2.745581 4.788897 4.146488 8.476586 5.019931 47 H 2.700005 4.528838 4.396400 9.376470 5.559556 48 H 3.427346 5.714994 5.377459 10.154020 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012779 9.055344 9.014339 7.910057 6.698287 27 C 8.711429 9.628098 9.391613 8.171425 7.077102 28 C 10.088312 11.009978 10.756326 9.517845 8.443349 29 C 10.818264 11.836998 11.712190 10.533785 9.381841 30 C 10.271393 11.383831 11.419647 10.339538 9.106171 31 C 8.914028 10.045519 10.136031 9.105266 7.844611 32 H 8.885839 9.449520 9.194991 8.331396 7.694792 33 H 8.971387 10.023950 10.224396 9.401920 8.275156 34 H 5.160356 6.037539 5.860440 4.727895 3.549556 35 H 6.797832 8.060860 8.379135 7.515102 6.143214 36 H 2.914577 4.237208 5.264652 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138019 1.079759 41 H 8.296124 9.100733 8.731258 7.454502 6.457846 42 H 11.893302 12.903490 12.753141 11.555283 10.422619 43 H 10.977773 12.140540 12.261847 11.232136 9.968860 44 H 6.694152 7.868473 8.214040 7.466070 6.219096 45 H 5.285885 6.338300 6.570762 5.815816 4.650886 46 H 6.373848 7.347612 7.216203 6.058014 4.837758 47 H 6.757780 7.899571 8.039809 7.069655 5.768732 48 H 7.786301 8.873264 8.855659 7.735911 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330417 6.324696 33 H 3.350751 4.241777 4.665112 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235583 8.262398 9.532878 9.935547 9.105926 37 H 8.310938 9.147184 10.505876 11.120029 10.450246 38 H 10.030590 10.650339 12.032906 12.827349 12.325741 39 H 8.136478 8.216092 9.514989 10.625633 10.571188 40 H 5.880828 6.139333 7.486923 8.480713 8.301510 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615944 4.721681 5.487566 5.324598 47 H 3.997809 4.616201 5.527935 5.915379 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335161 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756716 9.312492 8.044118 5.277444 5.197338 37 H 9.075181 9.309845 9.029025 5.700676 6.818905 38 H 10.973179 10.250831 10.820497 7.063423 8.932387 39 H 9.408821 8.362864 9.784343 4.992126 8.045136 40 H 7.096841 7.194234 7.758537 2.737939 5.590524 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020073 5.159068 6.903257 5.942122 43 H 2.128750 7.008735 3.760245 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351814 7.433068 6.367170 2.574657 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512795 48 H 3.200027 7.614893 5.754170 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278098 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294788 4.942074 4.287950 0.000000 40 H 4.757106 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843701 10.146966 7.394871 5.468616 42 H 10.990618 12.198411 13.898522 11.608693 9.502206 43 H 9.597985 11.071240 13.048315 11.517944 9.210494 44 H 5.527611 6.688024 8.668009 8.014675 5.811891 45 H 4.821178 5.458705 7.180111 6.351080 4.310310 46 H 5.805916 6.817167 8.371367 6.278942 3.955921 47 H 5.431187 6.953934 8.829550 7.477580 5.104199 48 H 6.719101 8.079159 9.864364 7.988286 5.618663 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380061 6.439963 6.187648 4.649092 4.322118 47 H 4.729275 6.819612 6.074926 4.773345 4.901183 48 H 3.322474 5.107260 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675868454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277582220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000218 0.000001419 -0.000000147 2 9 0.000001333 0.000001695 0.000000616 3 9 0.000000379 0.000000334 0.000000168 4 8 -0.000000109 -0.000000208 -0.000000050 5 7 0.000001413 -0.000000185 0.000000614 6 7 0.000001432 -0.000001086 0.000000705 7 7 0.000002242 -0.000000683 0.000001087 8 7 -0.000000632 0.000000140 -0.000000210 9 7 -0.000002364 -0.000003389 -0.000001084 10 6 0.000001940 -0.000001292 0.000000922 11 6 0.000002077 -0.000000019 0.000000973 12 6 0.000000911 0.000000160 0.000000440 13 6 0.000000344 0.000000482 0.000000159 14 6 -0.000000099 0.000001109 -0.000000046 15 6 -0.000000767 0.000001316 -0.000000376 16 6 -0.000000430 0.000000881 -0.000000220 17 6 -0.000000508 0.000000661 -0.000000312 18 6 -0.000000796 0.000000011 -0.000000289 19 6 -0.000002130 -0.000002770 -0.000000997 20 6 -0.000001149 -0.000000646 -0.000000598 21 6 -0.000001169 -0.000000864 -0.000000607 22 6 -0.000001526 -0.000001538 -0.000000681 23 6 -0.000001806 -0.000002056 -0.000000870 24 6 -0.000001777 -0.000001863 -0.000000886 25 6 -0.000001442 -0.000001189 -0.000000612 26 6 0.000000582 0.000000754 0.000000257 27 6 0.000000350 0.000000407 0.000000177 28 6 0.000000586 0.000000693 0.000000281 29 6 0.000001081 0.000001287 0.000000512 30 6 0.000001322 0.000001627 0.000000633 31 6 0.000001088 0.000001342 0.000000491 32 1 0.000002013 -0.000001850 0.000000949 33 1 0.000002323 0.000000509 0.000001096 34 1 -0.000000343 -0.000000324 -0.000000162 35 1 0.000000236 0.000001614 0.000000109 36 1 -0.000000695 0.000000747 -0.000000328 37 1 -0.000000949 -0.000000484 -0.000000437 38 1 -0.000001530 -0.000001707 -0.000000711 39 1 -0.000001977 -0.000002275 -0.000000915 40 1 -0.000001395 -0.000001043 -0.000000645 41 1 -0.000000009 -0.000000080 -0.000000003 42 1 0.000001260 0.000001488 0.000000592 43 1 0.000001695 0.000002112 0.000000792 44 1 0.000001242 0.000000718 0.000000574 45 1 0.000000740 -0.000000112 0.000000347 46 1 -0.000001095 0.000000819 -0.000000518 47 1 -0.000001072 0.000001779 -0.000000510 48 1 -0.000000600 0.000001558 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 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= 4.37D-11 DEPred=-1.75D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00163 0.00207 0.00279 0.00347 0.00686 Eigenvalues --- 0.00857 0.01133 0.01336 0.01689 0.01732 Eigenvalues --- 0.01830 0.01870 0.01934 0.02113 0.02124 Eigenvalues --- 0.02182 0.02192 0.02220 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02427 Eigenvalues --- 0.02517 0.02625 0.02899 0.03745 0.04573 Eigenvalues --- 0.04892 0.05008 0.05369 0.05455 0.05595 Eigenvalues --- 0.05701 0.05990 0.06468 0.06732 0.07216 Eigenvalues --- 0.07558 0.08176 0.08295 0.09541 0.12784 Eigenvalues --- 0.14816 0.15587 0.15777 0.15921 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16077 0.16205 0.16716 0.17175 Eigenvalues --- 0.19078 0.19575 0.20862 0.22040 0.22168 Eigenvalues --- 0.22789 0.22877 0.23026 0.23766 0.24139 Eigenvalues --- 0.24377 0.24606 0.24863 0.24990 0.25003 Eigenvalues --- 0.25430 0.25610 0.25935 0.26099 0.27515 Eigenvalues --- 0.29565 0.29767 0.30462 0.30950 0.32258 Eigenvalues --- 0.33575 0.34515 0.34730 0.34994 0.35038 Eigenvalues --- 0.35108 0.35184 0.35406 0.35851 0.35952 Eigenvalues --- 0.35991 0.36015 0.36022 0.36039 0.36192 Eigenvalues --- 0.36463 0.36467 0.36547 0.37218 0.38387 Eigenvalues --- 0.39156 0.40962 0.41610 0.42479 0.42917 Eigenvalues --- 0.43420 0.44143 0.46123 0.46318 0.47121 Eigenvalues --- 0.47270 0.47611 0.48006 0.48050 0.48330 Eigenvalues --- 0.48825 0.50135 0.50903 0.52219 0.52819 Eigenvalues --- 0.53131 0.53720 0.54804 0.56056 0.60899 Eigenvalues --- 0.63953 0.69351 1.29018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.38910170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63438383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.013055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900717 8.092301 6.695094 2 9 0 -1.721950 11.017699 3.033568 3 9 0 2.311693 9.208293 -0.085581 4 8 0 1.182240 8.320720 4.471592 5 7 0 1.081367 11.279538 4.988730 6 7 0 2.355786 11.068404 5.374959 7 7 0 2.181663 13.006247 4.224087 8 7 0 -0.474760 7.323546 6.509806 9 7 0 3.565048 4.010521 12.040682 10 6 0 2.971500 12.130643 4.894060 11 6 0 0.999547 12.431918 4.301579 12 6 0 0.044962 10.310218 5.235654 13 6 0 0.064278 9.133272 4.230943 14 6 0 -1.252575 8.310132 4.388827 15 6 0 -1.247065 7.079941 3.480819 16 6 0 -1.420925 7.886512 5.817134 17 6 0 -2.169434 7.369978 8.065339 18 6 0 -0.874231 7.027268 7.792965 19 6 0 2.814055 4.523560 11.322368 20 6 0 0.071306 6.388392 8.713536 21 6 0 -0.192527 6.308658 10.084395 22 6 0 0.700517 5.696753 10.942115 23 6 0 1.887078 5.154637 10.438771 24 6 0 2.164349 5.234308 9.071821 25 6 0 1.261847 5.845887 8.221748 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217025 9.191714 1.985637 28 6 0 1.306618 9.651819 0.684950 29 6 0 0.400640 10.547860 0.149013 30 6 0 -0.631535 11.001403 0.958247 31 6 0 -0.717791 10.539227 2.255859 32 1 0 4.028122 12.282187 5.038555 33 1 0 0.071146 12.800429 3.897914 34 1 0 1.026360 7.880755 5.322891 35 1 0 -2.084111 8.960734 4.117917 36 1 0 -2.727423 7.222475 8.973527 37 1 0 -1.096352 6.741532 10.489479 38 1 0 0.491480 5.641238 12.000475 39 1 0 3.081845 4.815575 8.684633 40 1 0 1.469359 5.902887 7.163651 41 1 0 1.944200 8.496035 2.372378 42 1 0 0.507753 10.883009 -0.871662 43 1 0 -1.364385 11.708307 0.598528 44 1 0 -0.909889 10.827888 5.198371 45 1 0 0.190822 9.913832 6.237838 46 1 0 -0.389442 6.452567 3.715217 47 1 0 -2.156652 6.498608 3.621123 48 1 0 -1.184031 7.378470 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832620 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378397 3.427798 5.617151 3.005364 0.000000 6 N 6.183104 4.702404 5.768834 3.121386 1.348293 7 N 7.488880 4.539807 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403764 2.809683 4.514984 9 N 9.329649 12.577002 13.252697 9.030321 10.427718 10 C 7.350841 5.169966 5.811394 4.230301 2.075077 11 C 6.306605 3.318797 5.600059 4.118766 1.344191 12 C 3.965621 2.910616 5.887941 2.415635 1.440378 13 C 3.993352 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790598 2.436244 3.824204 15 C 3.753799 3.991427 5.469355 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230957 9.481424 5.005262 5.942886 18 C 2.538949 6.268494 8.773737 4.115046 5.456180 19 C 8.173506 11.465312 12.342625 8.000898 9.421275 20 C 3.976221 7.543758 9.507661 4.791884 6.230386 21 C 4.690739 8.615588 10.867723 6.118982 7.231754 22 C 6.061743 9.834934 11.684900 6.998924 8.170394 23 C 6.750405 10.111261 11.286027 6.791767 8.238115 24 C 6.282663 9.220165 9.983600 5.626063 7.374910 25 C 4.970311 7.909987 9.023284 4.493863 6.325310 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351653 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341868 4.015714 4.606813 29 C 7.731747 3.612035 2.345548 4.925012 4.941822 30 C 6.820813 2.344404 3.601030 4.776970 4.388187 31 C 5.519006 1.357241 4.053578 3.666246 3.354640 32 H 8.264870 6.219504 6.217051 4.910571 3.113062 33 H 6.230784 2.672155 5.813065 4.650960 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415613 35 H 2.839518 2.353312 6.087181 3.347201 4.019380 36 H 2.444970 7.120239 10.554790 6.062922 6.844359 37 H 4.413351 8.617864 11.381194 6.625766 7.456152 38 H 6.757350 10.686956 12.732235 8.021275 9.016816 39 H 7.105368 9.668367 9.838991 5.800367 7.710022 40 H 4.910259 7.307758 8.011653 3.629811 5.812847 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755656 4.498949 2.583950 5.964111 5.901734 43 H 7.252857 2.556210 4.497958 5.741225 5.043750 44 H 3.699597 2.319880 6.397017 3.345311 2.052568 45 H 3.617274 3.891601 6.706826 2.576925 2.053897 46 H 4.227872 4.804233 5.416292 2.555833 5.204303 47 H 3.541581 4.577813 6.406883 3.897639 5.934005 48 H 4.647254 3.726997 4.682563 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829476 6.676390 0.000000 9 N 9.783041 11.997332 7.608335 0.000000 10 C 1.318605 1.356241 6.131519 10.833415 0.000000 11 C 2.202429 1.316531 5.757197 11.721580 2.080961 12 C 2.436013 3.585712 3.288432 9.918951 3.463417 13 C 3.210065 4.413990 2.959541 9.974466 4.227990 14 C 4.647665 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135373 10.288296 6.730760 16 C 4.958175 6.459730 1.300751 8.866554 6.177224 17 C 6.433826 8.090413 2.300817 7.744261 7.690913 18 C 5.710564 7.604180 1.376173 6.844784 7.016960 19 C 8.855319 11.078876 6.466605 1.158954 9.960705 20 C 6.186070 8.270716 2.455428 5.378699 7.481508 21 C 7.164348 9.210737 3.726572 4.819529 8.417016 22 C 7.911245 10.037649 4.865501 3.500823 9.117636 23 C 7.799649 10.017827 5.071411 2.586639 8.976884 24 C 6.909423 9.159905 4.230099 3.503390 8.103371 25 C 6.047776 8.252157 2.851320 4.822609 7.313998 26 C 3.657749 4.167874 4.416634 11.330330 4.285458 27 C 4.038100 4.526793 5.178832 11.552571 4.491594 28 C 5.010354 4.954128 6.520975 12.879340 5.160718 29 C 5.603933 5.081529 7.184860 13.934205 5.624055 30 C 5.332534 4.753861 6.661158 13.758783 5.454143 31 C 4.410859 4.285667 5.338139 12.518365 4.806618 32 H 2.093596 2.144069 6.857744 10.847334 1.077169 33 H 3.225082 2.145468 6.092311 12.480966 3.138945 34 H 3.454155 5.367752 1.993141 8.157963 4.693507 35 H 5.072979 5.879989 3.315347 10.917316 6.017468 36 H 7.319827 8.950325 3.339854 7.701901 8.556277 37 H 7.536405 9.447072 4.069756 5.620791 8.769188 38 H 8.765115 10.843075 5.823335 3.479609 9.938008 39 H 7.111890 9.369840 4.865103 3.484919 8.239590 40 H 5.537846 7.720500 2.495071 5.635459 6.796500 41 H 3.975170 4.881314 4.934006 10.780681 4.541432 42 H 6.516891 5.768603 8.253555 14.943452 6.392980 43 H 6.087974 5.234862 7.413553 14.645070 6.117995 44 H 3.279277 3.905402 3.766910 10.645129 4.105478 45 H 2.600897 4.193050 2.688224 8.939098 3.801600 46 H 5.621118 7.058346 2.928414 9.534932 6.702697 47 H 6.657407 7.844355 3.442931 10.479380 7.722573 48 H 5.897775 6.796855 4.135514 11.231559 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368082 2.891590 2.505241 1.499285 2.477731 17 C 7.059148 4.642809 4.775067 3.904006 4.685372 18 C 6.701571 4.261750 4.243117 3.657463 4.328554 19 C 10.729680 8.843154 8.893763 8.885359 9.193350 20 C 7.539973 5.241858 5.256239 4.914148 5.440375 21 C 8.506252 6.291198 6.504405 6.129363 6.731579 22 C 9.463012 7.367328 7.566657 7.320513 7.834362 23 C 9.560944 7.552869 7.595345 7.511085 7.870372 24 C 8.713069 6.706180 6.560969 6.562507 6.804662 25 C 7.668920 5.507070 5.307315 5.204432 5.503994 26 C 3.275491 2.526999 1.516899 2.515761 3.005636 27 C 3.988710 3.631445 2.524608 3.556885 3.573079 28 C 4.572007 4.768037 3.792937 4.697691 4.577416 29 C 4.599149 5.104596 4.333169 5.071151 5.083535 30 C 3.985558 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682255 4.707016 5.885205 34 H 4.664427 2.621649 1.920091 2.500077 3.033644 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928159 5.584977 5.825533 4.937372 5.690485 37 H 8.663914 6.452968 6.799761 6.301021 7.018444 38 H 10.278350 8.231741 8.528917 8.252388 8.813453 39 H 9.030826 7.163045 6.898084 7.032288 7.137682 40 H 7.144258 5.017035 4.583711 4.572023 4.725216 41 H 4.483900 3.885449 2.719273 3.784178 3.663078 42 H 5.422490 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166503 4.169161 2.767312 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192375 5.727608 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560148 7.378070 28 C 6.074134 8.471121 7.884684 11.904876 8.754093 29 C 6.521385 8.909121 8.511748 12.921325 9.526840 30 C 5.825329 8.127924 7.909868 12.698408 9.050877 31 C 4.495995 6.775062 6.558801 11.439570 7.717104 32 H 7.044164 8.467639 7.696363 10.057661 7.993665 33 H 5.482359 7.202599 7.028126 11.452189 8.019005 34 H 2.496700 4.242053 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724501 2.720694 4.572131 2.154555 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158583 5.872344 4.619220 2.667326 3.396753 40 H 3.755212 4.025693 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830541 6.939754 42 H 7.578837 9.968887 9.583964 13.944748 10.595663 43 H 6.468628 8.673089 8.597225 13.567634 9.808978 44 H 3.048888 4.665094 4.601945 9.545452 5.747021 45 H 2.623880 3.921959 3.447464 7.860587 4.309535 46 H 2.745580 4.788902 4.146484 8.476568 5.019920 47 H 2.700007 4.528853 4.396402 9.376456 5.559552 48 H 3.427346 5.715001 5.377457 10.154005 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012762 9.055331 9.014342 7.910077 6.698308 27 C 8.711414 9.628086 9.391616 8.171444 7.077122 28 C 10.088297 11.009966 10.756329 9.517863 8.443368 29 C 10.818249 11.836986 11.712194 10.533803 9.381859 30 C 10.271376 11.383818 11.419651 10.339558 9.106190 31 C 8.914011 10.045507 10.136035 9.105286 7.844631 32 H 8.885799 9.449493 9.195019 8.331475 7.694865 33 H 8.971353 10.023927 10.224410 9.401969 8.275202 34 H 5.160339 6.037527 5.860443 4.727915 3.549580 35 H 6.797827 8.060856 8.379135 7.515107 6.143219 36 H 2.914582 4.237210 5.264648 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296110 9.100722 8.731261 7.454520 6.457865 42 H 11.893287 12.903478 12.753144 11.555301 10.422637 43 H 10.977756 12.140527 12.261850 11.232156 9.968879 44 H 6.694123 7.868453 8.214048 7.466103 6.219130 45 H 5.285853 6.338279 6.570774 5.815860 4.650933 46 H 6.373846 7.347607 7.216186 6.057987 4.837731 47 H 6.757793 7.899577 8.039797 7.069627 5.768703 48 H 7.786299 8.873259 8.855646 7.735891 6.465812 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174321 5.768821 6.330413 6.324692 33 H 3.350751 4.241777 4.665112 4.385988 3.517371 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262395 9.532875 9.935542 9.105918 37 H 8.310905 9.147155 10.505848 11.119998 10.450213 38 H 10.030569 10.650318 12.032885 12.827328 12.325719 39 H 8.136512 8.216124 9.515021 10.625665 10.571221 40 H 5.880868 6.139371 7.486958 8.480747 8.301546 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433483 5.669940 6.125341 5.452813 46 H 3.359574 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335168 5.210200 0.000000 35 H 2.797451 7.017052 4.408718 3.506187 0.000000 36 H 7.756708 9.312468 8.044091 5.277439 5.197339 37 H 9.075147 9.309762 9.028955 5.700647 6.818895 38 H 10.973157 10.250774 10.820453 7.063403 8.932381 39 H 9.408855 8.362991 9.784421 4.992160 8.045144 40 H 7.096879 7.194356 7.758616 2.737993 5.590533 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020068 5.159068 6.903257 5.942121 43 H 2.128750 7.008731 3.760243 6.533407 4.522528 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380894 3.252350 46 H 4.351819 7.433072 6.367172 2.574652 3.053682 47 H 4.501208 8.585472 6.689742 3.864959 2.512794 48 H 3.200030 7.614892 5.754171 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843674 10.146946 7.394903 5.468655 42 H 10.990614 12.198381 13.898501 11.608724 9.502239 43 H 9.597976 11.071206 13.048293 11.517977 9.210528 44 H 5.527588 6.687967 8.667975 8.014728 5.811951 45 H 4.821156 5.458641 7.180073 6.351146 4.310391 46 H 5.805922 6.817173 8.371366 6.278906 3.955879 47 H 5.431205 6.953961 8.829565 7.477539 5.104149 48 H 6.719110 8.079164 9.864363 7.988260 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322116 47 H 4.729278 6.819614 6.074926 4.773343 4.901183 48 H 3.322472 5.107264 4.707026 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676442385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278156121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3004 749. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 2160. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000240 0.000001376 -0.000000057 2 9 0.000001324 0.000001692 0.000000617 3 9 0.000000396 0.000000325 0.000000156 4 8 -0.000000076 -0.000000203 -0.000000061 5 7 0.000001479 -0.000000343 0.000000783 6 7 0.000001255 -0.000001019 0.000000506 7 7 0.000002606 -0.000000659 0.000001157 8 7 -0.000000652 0.000000211 -0.000000459 9 7 -0.000002453 -0.000003302 -0.000001173 10 6 0.000001881 -0.000001177 0.000000925 11 6 0.000002071 -0.000000182 0.000000995 12 6 0.000000973 0.000000233 0.000000452 13 6 0.000000260 0.000000442 0.000000112 14 6 -0.000000139 0.000001083 -0.000000075 15 6 -0.000000747 0.000001377 -0.000000342 16 6 -0.000000173 0.000000792 -0.000000076 17 6 -0.000000775 0.000000698 -0.000000275 18 6 -0.000000805 0.000000125 -0.000000448 19 6 -0.000002124 -0.000002795 -0.000000993 20 6 -0.000001115 -0.000000716 -0.000000463 21 6 -0.000001196 -0.000000888 -0.000000490 22 6 -0.000001465 -0.000001611 -0.000000742 23 6 -0.000001778 -0.000002075 -0.000000799 24 6 -0.000001692 -0.000001887 -0.000000694 25 6 -0.000001421 -0.000001154 -0.000000740 26 6 0.000000600 0.000000727 0.000000324 27 6 0.000000382 0.000000387 0.000000153 28 6 0.000000583 0.000000671 0.000000340 29 6 0.000001091 0.000001293 0.000000477 30 6 0.000001318 0.000001647 0.000000596 31 6 0.000001047 0.000001385 0.000000534 32 1 0.000001959 -0.000001851 0.000000932 33 1 0.000002184 0.000000565 0.000001030 34 1 -0.000000342 -0.000000353 -0.000000140 35 1 0.000000229 0.000001622 0.000000100 36 1 -0.000000698 0.000000758 -0.000000338 37 1 -0.000000954 -0.000000527 -0.000000457 38 1 -0.000001548 -0.000001724 -0.000000734 39 1 -0.000001963 -0.000002241 -0.000000934 40 1 -0.000001383 -0.000001001 -0.000000670 41 1 -0.000000008 -0.000000088 -0.000000017 42 1 0.000001253 0.000001491 0.000000587 43 1 0.000001695 0.000002115 0.000000792 44 1 0.000001190 0.000000747 0.000000576 45 1 0.000000744 -0.000000125 0.000000350 46 1 -0.000001092 0.000000818 -0.000000515 47 1 -0.000001070 0.000001776 -0.000000508 48 1 -0.000000611 0.000001566 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001113 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 0.000000041 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= -1.68D-11 DEPred=-1.01D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00176 0.00282 0.00355 0.00686 Eigenvalues --- 0.00858 0.01133 0.01333 0.01690 0.01740 Eigenvalues --- 0.01832 0.01870 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02428 Eigenvalues --- 0.02517 0.02626 0.02898 0.03748 0.04570 Eigenvalues --- 0.04934 0.05016 0.05369 0.05470 0.05594 Eigenvalues --- 0.05701 0.05984 0.06472 0.06739 0.07262 Eigenvalues --- 0.07603 0.08181 0.08330 0.09543 0.12785 Eigenvalues --- 0.14849 0.15606 0.15783 0.15921 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16078 0.16207 0.16729 0.17178 Eigenvalues --- 0.19083 0.19561 0.20848 0.22041 0.22215 Eigenvalues --- 0.22794 0.22905 0.23012 0.23766 0.24140 Eigenvalues --- 0.24377 0.24605 0.24880 0.24992 0.25005 Eigenvalues --- 0.25495 0.25623 0.25936 0.26107 0.27532 Eigenvalues --- 0.29620 0.29776 0.30443 0.30953 0.32256 Eigenvalues --- 0.33571 0.34494 0.34739 0.34994 0.35037 Eigenvalues --- 0.35109 0.35178 0.35407 0.35851 0.35952 Eigenvalues --- 0.35991 0.36015 0.36022 0.36041 0.36192 Eigenvalues --- 0.36460 0.36471 0.36543 0.37225 0.38372 Eigenvalues --- 0.39160 0.40971 0.41613 0.42470 0.42926 Eigenvalues --- 0.43459 0.44159 0.46124 0.46330 0.47126 Eigenvalues --- 0.47273 0.47610 0.48001 0.48020 0.48329 Eigenvalues --- 0.48823 0.50184 0.50882 0.52223 0.52817 Eigenvalues --- 0.53144 0.53717 0.54825 0.56068 0.60908 Eigenvalues --- 0.64007 0.69450 1.29045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.47415148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38545 0.61455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 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0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 -0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 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 0.000021 0.000004 NO Predicted change in Energy=-1.648139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092292 6.695093 2 9 0 -1.721946 11.017706 3.033572 3 9 0 2.311682 9.208282 -0.085586 4 8 0 1.182235 8.320715 4.471589 5 7 0 1.081377 11.279532 4.988728 6 7 0 2.355795 11.068392 5.374955 7 7 0 2.181681 13.006236 4.224085 8 7 0 -0.474762 7.323551 6.509809 9 7 0 3.565057 4.010541 12.040685 10 6 0 2.971514 12.130627 4.894057 11 6 0 0.999563 12.431913 4.301578 12 6 0 0.044967 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252579 8.310137 4.388830 15 6 0 -1.247077 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169440 7.369968 8.065337 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814061 4.523575 11.322371 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192546 6.308626 10.084391 22 6 0 0.700501 5.696725 10.942111 23 6 0 1.887081 5.154647 10.438773 24 6 0 2.164370 5.234350 9.071828 25 6 0 1.261865 5.845925 8.221755 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217018 9.191708 1.985634 28 6 0 1.306611 9.651813 0.684947 29 6 0 0.400636 10.547858 0.149012 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539230 2.255861 32 1 0 4.028137 12.282166 5.038550 33 1 0 0.071162 12.800429 3.897914 34 1 0 1.026356 7.880753 5.322889 35 1 0 -2.084114 8.960742 4.117923 36 1 0 -2.727432 7.222462 8.973523 37 1 0 -1.096387 6.741468 10.489472 38 1 0 0.491450 5.641184 12.000467 39 1 0 3.081880 4.815647 8.684645 40 1 0 1.469389 5.902950 7.163662 41 1 0 1.944192 8.496026 2.372373 42 1 0 0.507748 10.883006 -0.871663 43 1 0 -1.364383 11.708312 0.598531 44 1 0 -0.909881 10.827893 5.198373 45 1 0 0.190826 9.913831 6.237838 46 1 0 -0.389454 6.452570 3.715213 47 1 0 -2.156665 6.498616 3.621126 48 1 0 -1.184046 7.378478 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378412 3.427799 5.617152 3.005363 0.000000 6 N 6.183116 4.702405 5.768835 3.121384 1.348293 7 N 7.488896 4.539809 5.745835 4.797318 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514980 9 N 9.329650 12.576997 13.252694 9.030318 10.427703 10 C 7.350855 5.169967 5.811396 4.230299 2.075077 11 C 6.306621 3.318799 5.600059 4.118765 1.344191 12 C 3.965634 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230964 9.481424 5.005264 5.942897 18 C 2.538949 6.268497 8.773737 4.115047 5.456182 19 C 8.173507 11.465308 12.342622 8.000896 9.421262 20 C 3.976222 7.543758 9.507661 4.791884 6.230384 21 C 4.690739 8.615600 10.867732 6.118992 7.231775 22 C 6.061743 9.834943 11.684907 6.998932 8.170409 23 C 6.750406 10.111259 11.286025 6.791765 8.238105 24 C 6.282665 9.220152 9.983590 5.626049 7.374877 25 C 4.970312 7.909974 9.023274 4.493848 6.325277 26 C 5.199209 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941823 30 C 6.820818 2.344404 3.601030 4.776970 4.388188 31 C 5.519012 1.357241 4.053578 3.666246 3.354641 32 H 8.264883 6.219505 6.217053 4.910570 3.113062 33 H 6.230801 2.672157 5.813065 4.650960 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087182 3.347200 4.019381 36 H 2.444970 7.120246 10.554790 6.062925 6.844372 37 H 4.413351 8.617887 11.381210 6.625786 7.456196 38 H 6.757349 10.686970 12.732246 8.021288 9.016844 39 H 7.105369 9.668346 9.838973 5.800344 7.709970 40 H 4.910261 7.307735 8.011633 3.629779 5.812790 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901735 43 H 7.252863 2.556210 4.497958 5.741225 5.043751 44 H 3.699614 2.319880 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706826 2.576926 2.053897 46 H 4.227866 4.804231 5.416286 2.555832 5.204301 47 H 3.541567 4.577813 6.406881 3.897639 5.934004 48 H 4.647247 3.726994 4.682562 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783022 11.997312 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833393 0.000000 11 C 2.202429 1.316532 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210064 4.413990 2.959540 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698783 6.886924 3.135377 10.288304 6.730760 16 C 4.958175 6.459732 1.300751 8.866554 6.177225 17 C 6.433836 8.090426 2.300817 7.744263 7.690924 18 C 5.710566 7.604183 1.376174 6.844784 7.016962 19 C 8.855303 11.078858 6.466605 1.158954 9.960686 20 C 6.186066 8.270714 2.455428 5.378699 7.481504 21 C 7.164370 9.210761 3.726575 4.819529 8.417040 22 C 7.911260 10.037665 4.865503 3.500823 9.117652 23 C 7.799636 10.017813 5.071412 2.586639 8.976869 24 C 6.909382 9.159865 4.230097 3.503390 8.103326 25 C 6.047736 8.252119 2.851318 4.822609 7.313957 26 C 3.657749 4.167875 4.416633 11.330326 4.285458 27 C 4.038100 4.526793 5.178831 11.552568 4.491595 28 C 5.010355 4.954129 6.520974 12.879337 5.160719 29 C 5.603935 5.081531 7.184860 13.934201 5.624057 30 C 5.332535 4.753864 6.661157 13.758779 5.454145 31 C 4.410860 4.285669 5.338139 12.518360 4.806619 32 H 2.093596 2.144069 6.857737 10.847309 1.077169 33 H 3.225082 2.145468 6.092308 12.480952 3.138945 34 H 3.454151 5.367748 1.993140 8.157960 4.693503 35 H 5.072978 5.879991 3.315347 10.917316 6.017469 36 H 7.319840 8.950340 3.339854 7.701905 8.556291 37 H 7.536452 9.447122 4.069761 5.620790 8.769237 38 H 8.765146 10.843108 5.823337 3.479609 9.938041 39 H 7.111826 9.369776 4.865100 3.484919 8.239520 40 H 5.537777 7.720436 2.495066 5.635459 6.796429 41 H 3.975170 4.881314 4.934005 10.780678 4.541432 42 H 6.516892 5.768605 8.253555 14.943448 6.392983 43 H 6.087976 5.234865 7.413552 14.645066 6.117997 44 H 3.279277 3.905402 3.766909 10.645121 4.105479 45 H 2.600897 4.193050 2.688220 8.939089 3.801599 46 H 5.621116 7.058344 2.928421 9.534943 6.702695 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897776 6.796856 4.135518 11.231568 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059161 4.642820 4.775071 3.904006 4.685368 18 C 6.701575 4.261753 4.243119 3.657464 4.328555 19 C 10.729667 8.843146 8.893760 8.885359 9.193357 20 C 7.539972 5.241857 5.256239 4.914149 5.440378 21 C 8.506274 6.291216 6.504416 6.129367 6.731578 22 C 9.463027 7.367340 7.566665 7.320516 7.834363 23 C 9.560934 7.552863 7.595342 7.511086 7.870379 24 C 8.713035 6.706156 6.560956 6.562506 6.804673 25 C 7.668887 5.507045 5.307301 5.204430 5.504005 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573077 28 C 4.572007 4.768037 3.792937 4.697691 4.577414 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664424 2.621647 1.920090 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928173 5.584988 5.825537 4.937371 5.690479 37 H 8.663960 6.453004 6.799782 6.301028 7.018439 38 H 10.278379 8.231763 8.528930 8.252392 8.813451 39 H 9.030771 7.163008 6.898063 7.032285 7.137697 40 H 7.144202 5.016991 4.583683 4.572019 4.725234 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114834 6.040428 43 H 4.452459 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904873 8.754093 29 C 6.521385 8.909123 8.511749 12.921321 9.526841 30 C 5.825330 8.127928 7.909870 12.698404 9.050877 31 C 4.495996 6.775067 6.558802 11.439567 7.717104 32 H 7.044164 8.467650 7.696364 10.057639 7.993660 33 H 5.482362 7.202612 7.028130 11.452177 8.019004 34 H 2.496700 4.242056 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724497 2.720695 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583195 2.142991 41 H 4.854062 7.113354 6.283597 9.830539 6.939753 42 H 7.578837 9.968889 9.583965 13.944745 10.595663 43 H 6.468629 8.673093 8.597227 13.567630 9.808978 44 H 3.048891 4.665106 4.601950 9.545445 5.747022 45 H 2.623881 3.921971 3.447468 7.860579 4.309534 46 H 2.745581 4.788899 4.146487 8.476578 5.019926 47 H 2.700006 4.528844 4.396401 9.376464 5.559555 48 H 3.427346 5.714997 5.377458 10.154014 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012772 9.055339 9.014340 7.910064 6.698295 27 C 8.711424 9.628094 9.391614 8.171432 7.077110 28 C 10.088306 11.009974 10.756327 9.517852 8.443356 29 C 10.818258 11.836993 11.712192 10.533792 9.381848 30 C 10.271387 11.383826 11.419649 10.339546 9.106178 31 C 8.914022 10.045515 10.136032 9.105274 7.844619 32 H 8.885823 9.449510 9.195002 8.331426 7.694820 33 H 8.971374 10.023942 10.224402 9.401939 8.275174 34 H 5.160349 6.037534 5.860441 4.727903 3.549565 35 H 6.797830 8.060858 8.379135 7.515104 6.143215 36 H 2.914579 4.237209 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100729 8.731259 7.454509 6.457853 42 H 11.893296 12.903485 12.753142 11.555290 10.422626 43 H 10.977767 12.140535 12.261848 11.232143 9.968867 44 H 6.694141 7.868466 8.214044 7.466083 6.219109 45 H 5.285873 6.338292 6.570767 5.815833 4.650904 46 H 6.373847 7.347610 7.216196 6.058003 4.837747 47 H 6.757785 7.899573 8.039804 7.069644 5.768721 48 H 7.786300 8.873262 8.855653 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768823 6.330416 6.324694 33 H 3.350751 4.241777 4.665112 4.385988 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235580 8.262397 9.532877 9.935545 9.105923 37 H 8.310925 9.147173 10.505865 11.120017 10.450233 38 H 10.030582 10.650331 12.032898 12.827341 12.325732 39 H 8.136491 8.216104 9.515001 10.625645 10.571200 40 H 5.880843 6.139348 7.486936 8.480726 8.301524 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615947 4.721685 5.487569 5.324600 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335164 5.210198 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756713 9.312482 8.044107 5.277442 5.197338 37 H 9.075168 9.309813 9.028998 5.700665 6.818901 38 H 10.973170 10.250809 10.820481 7.063415 8.932385 39 H 9.408834 8.362913 9.784373 4.992139 8.045138 40 H 7.096855 7.194281 7.758567 2.737960 5.590528 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020072 5.159068 6.903257 5.942122 43 H 2.128750 7.008734 3.760244 6.533407 4.522530 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380893 3.252349 46 H 4.351816 7.433069 6.367171 2.574655 3.053682 47 H 4.501207 8.585471 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754170 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278105 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757101 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843691 10.146958 7.394883 5.468631 42 H 10.990617 12.198400 13.898514 11.608704 9.502218 43 H 9.597981 11.071227 13.048307 11.517957 9.210507 44 H 5.527602 6.688002 8.667996 8.014696 5.811914 45 H 4.821169 5.458681 7.180096 6.351105 4.310341 46 H 5.805919 6.817169 8.371366 6.278927 3.955904 47 H 5.431195 6.953944 8.829556 7.477564 5.104179 48 H 6.719105 8.079161 9.864363 7.988275 5.618653 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439966 6.187651 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676220677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277934428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2378 624. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 0.000001417 -0.000000131 2 9 0.000001326 0.000001696 0.000000619 3 9 0.000000375 0.000000336 0.000000171 4 8 -0.000000107 -0.000000203 -0.000000052 5 7 0.000001447 -0.000000218 0.000000646 6 7 0.000001392 -0.000001071 0.000000663 7 7 0.000002294 -0.000000663 0.000001098 8 7 -0.000000643 0.000000145 -0.000000247 9 7 -0.000002388 -0.000003368 -0.000001109 10 6 0.000001927 -0.000001295 0.000000932 11 6 0.000002079 -0.000000043 0.000000971 12 6 0.000000921 0.000000185 0.000000451 13 6 0.000000338 0.000000461 0.000000151 14 6 -0.000000111 0.000001101 -0.000000052 15 6 -0.000000759 0.000001327 -0.000000370 16 6 -0.000000363 0.000000860 -0.000000181 17 6 -0.000000549 0.000000658 -0.000000300 18 6 -0.000000789 0.000000047 -0.000000342 19 6 -0.000002111 -0.000002786 -0.000000976 20 6 -0.000001149 -0.000000657 -0.000000574 21 6 -0.000001171 -0.000000867 -0.000000588 22 6 -0.000001525 -0.000001547 -0.000000688 23 6 -0.000001806 -0.000002055 -0.000000866 24 6 -0.000001758 -0.000001868 -0.000000859 25 6 -0.000001444 -0.000001182 -0.000000637 26 6 0.000000591 0.000000745 0.000000272 27 6 0.000000356 0.000000402 0.000000172 28 6 0.000000598 0.000000680 0.000000289 29 6 0.000001082 0.000001290 0.000000505 30 6 0.000001319 0.000001634 0.000000621 31 6 0.000001079 0.000001352 0.000000501 32 1 0.000002006 -0.000001848 0.000000944 33 1 0.000002297 0.000000516 0.000001080 34 1 -0.000000340 -0.000000332 -0.000000159 35 1 0.000000232 0.000001619 0.000000106 36 1 -0.000000701 0.000000749 -0.000000327 37 1 -0.000000951 -0.000000491 -0.000000440 38 1 -0.000001532 -0.000001711 -0.000000714 39 1 -0.000001973 -0.000002269 -0.000000918 40 1 -0.000001391 -0.000001035 -0.000000648 41 1 -0.000000010 -0.000000080 -0.000000006 42 1 0.000001259 0.000001489 0.000000590 43 1 0.000001694 0.000002113 0.000000792 44 1 0.000001230 0.000000723 0.000000574 45 1 0.000000739 -0.000000116 0.000000347 46 1 -0.000001096 0.000000822 -0.000000517 47 1 -0.000001072 0.000001778 -0.000000508 48 1 -0.000000604 0.000001561 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003368 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 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= 4.55D-12 DEPred=-1.65D-11 R=-2.76D-01 Trust test=-2.76D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00205 0.00276 0.00348 0.00686 Eigenvalues --- 0.00857 0.01134 0.01336 0.01689 0.01733 Eigenvalues --- 0.01830 0.01870 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02234 Eigenvalues --- 0.02244 0.02256 0.02266 0.02272 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02427 Eigenvalues --- 0.02517 0.02626 0.02899 0.03746 0.04572 Eigenvalues --- 0.04892 0.05008 0.05368 0.05457 0.05594 Eigenvalues --- 0.05701 0.05989 0.06467 0.06733 0.07220 Eigenvalues --- 0.07564 0.08180 0.08300 0.09541 0.12784 Eigenvalues --- 0.14810 0.15585 0.15779 0.15921 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16006 Eigenvalues --- 0.16026 0.16078 0.16199 0.16718 0.17175 Eigenvalues --- 0.19079 0.19568 0.20855 0.22040 0.22175 Eigenvalues --- 0.22793 0.22878 0.23026 0.23768 0.24131 Eigenvalues --- 0.24378 0.24607 0.24867 0.24990 0.25004 Eigenvalues --- 0.25449 0.25613 0.25934 0.26103 0.27527 Eigenvalues --- 0.29576 0.29770 0.30444 0.30944 0.32255 Eigenvalues --- 0.33572 0.34511 0.34736 0.34994 0.35038 Eigenvalues --- 0.35109 0.35177 0.35406 0.35851 0.35952 Eigenvalues --- 0.35991 0.36015 0.36022 0.36038 0.36193 Eigenvalues --- 0.36463 0.36468 0.36547 0.37219 0.38382 Eigenvalues --- 0.39157 0.40965 0.41609 0.42482 0.42918 Eigenvalues --- 0.43428 0.44141 0.46123 0.46320 0.47115 Eigenvalues --- 0.47270 0.47609 0.48001 0.48009 0.48330 Eigenvalues --- 0.48825 0.50109 0.50866 0.52205 0.52818 Eigenvalues --- 0.53131 0.53713 0.54812 0.56058 0.60901 Eigenvalues --- 0.63959 0.69372 1.29025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.92652816D-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= 1.65981455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 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0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.885293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092300 6.695094 2 9 0 -1.721950 11.017700 3.033569 3 9 0 2.311692 9.208291 -0.085581 4 8 0 1.182239 8.320719 4.471592 5 7 0 1.081368 11.279538 4.988730 6 7 0 2.355787 11.068403 5.374959 7 7 0 2.181665 13.006246 4.224087 8 7 0 -0.474761 7.323546 6.509806 9 7 0 3.565050 4.010524 12.040682 10 6 0 2.971502 12.130641 4.894060 11 6 0 0.999549 12.431917 4.301579 12 6 0 0.044962 10.310218 5.235654 13 6 0 0.064278 9.133272 4.230943 14 6 0 -1.252576 8.310133 4.388828 15 6 0 -1.247067 7.079942 3.480819 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169435 7.369977 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814056 4.523562 11.322368 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192529 6.308654 10.084395 22 6 0 0.700515 5.696749 10.942115 23 6 0 1.887078 5.154638 10.438771 24 6 0 2.164352 5.234313 9.071822 25 6 0 1.261850 5.845892 8.221749 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217024 9.191713 1.985636 28 6 0 1.306617 9.651818 0.684949 29 6 0 0.400640 10.547859 0.149013 30 6 0 -0.631536 11.001403 0.958247 31 6 0 -0.717791 10.539227 2.255859 32 1 0 4.028124 12.282184 5.038555 33 1 0 0.071148 12.800429 3.897913 34 1 0 1.026359 7.880755 5.322890 35 1 0 -2.084112 8.960735 4.117918 36 1 0 -2.727424 7.222474 8.973526 37 1 0 -1.096356 6.741523 10.489478 38 1 0 0.491476 5.641231 12.000474 39 1 0 3.081849 4.815584 8.684634 40 1 0 1.469362 5.902895 7.163652 41 1 0 1.944199 8.496034 2.372377 42 1 0 0.507752 10.883008 -0.871662 43 1 0 -1.364385 11.708307 0.598528 44 1 0 -0.909888 10.827889 5.198371 45 1 0 0.190822 9.913832 6.237838 46 1 0 -0.389443 6.452567 3.715217 47 1 0 -2.156653 6.498609 3.621123 48 1 0 -1.184033 7.378471 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832621 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378399 3.427799 5.617151 3.005364 0.000000 6 N 6.183105 4.702405 5.768835 3.121386 1.348293 7 N 7.488882 4.539808 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514983 9 N 9.329649 12.577001 13.252696 9.030321 10.427716 10 C 7.350843 5.169966 5.811395 4.230301 2.075077 11 C 6.306606 3.318798 5.600059 4.118765 1.344191 12 C 3.965622 2.910616 5.887941 2.415635 1.440378 13 C 3.993352 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753798 3.991426 5.469355 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230958 9.481424 5.005262 5.942887 18 C 2.538949 6.268494 8.773737 4.115046 5.456180 19 C 8.173506 11.465312 12.342624 8.000898 9.421273 20 C 3.976221 7.543758 9.507661 4.791884 6.230386 21 C 4.690739 8.615590 10.867724 6.118983 7.231756 22 C 6.061743 9.834936 11.684900 6.998925 8.170396 23 C 6.750405 10.111261 11.286027 6.791767 8.238113 24 C 6.282663 9.220163 9.983598 5.626061 7.374906 25 C 4.970311 7.909985 9.023283 4.493861 6.325305 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341868 4.015714 4.606814 29 C 7.731748 3.612035 2.345548 4.925012 4.941822 30 C 6.820813 2.344404 3.601030 4.776970 4.388187 31 C 5.519007 1.357241 4.053578 3.666246 3.354640 32 H 8.264871 6.219504 6.217052 4.910571 3.113062 33 H 6.230786 2.672155 5.813064 4.650960 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415613 35 H 2.839518 2.353313 6.087181 3.347201 4.019380 36 H 2.444970 7.120240 10.554790 6.062922 6.844360 37 H 4.413351 8.617868 11.381195 6.625769 7.456158 38 H 6.757350 10.686958 12.732236 8.021276 9.016819 39 H 7.105368 9.668364 9.838989 5.800364 7.710015 40 H 4.910259 7.307755 8.011650 3.629807 5.812840 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901734 43 H 7.252858 2.556210 4.497958 5.741225 5.043750 44 H 3.699599 2.319880 6.397017 3.345311 2.052568 45 H 3.617276 3.891601 6.706826 2.576925 2.053897 46 H 4.227872 4.804233 5.416291 2.555833 5.204302 47 H 3.541579 4.577813 6.406882 3.897639 5.934005 48 H 4.647253 3.726996 4.682563 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676390 0.000000 9 N 9.783038 11.997329 7.608335 0.000000 10 C 1.318605 1.356241 6.131518 10.833411 0.000000 11 C 2.202429 1.316531 5.757197 11.721577 2.080961 12 C 2.436013 3.585712 3.288432 9.918950 3.463417 13 C 3.210065 4.413990 2.959541 9.974466 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135373 10.288296 6.730760 16 C 4.958174 6.459730 1.300751 8.866554 6.177224 17 C 6.433827 8.090414 2.300817 7.744261 7.690914 18 C 5.710564 7.604180 1.376173 6.844784 7.016960 19 C 8.855317 11.078873 6.466605 1.158954 9.960702 20 C 6.186069 8.270716 2.455428 5.378699 7.481507 21 C 7.164350 9.210740 3.726573 4.819529 8.417018 22 C 7.911246 10.037651 4.865501 3.500823 9.117637 23 C 7.799647 10.017825 5.071411 2.586639 8.976882 24 C 6.909417 9.159900 4.230099 3.503390 8.103365 25 C 6.047771 8.252152 2.851320 4.822609 7.313993 26 C 3.657749 4.167874 4.416634 11.330330 4.285458 27 C 4.038100 4.526793 5.178831 11.552570 4.491595 28 C 5.010355 4.954128 6.520975 12.879339 5.160719 29 C 5.603934 5.081530 7.184860 13.934204 5.624056 30 C 5.332535 4.753862 6.661158 13.758782 5.454144 31 C 4.410860 4.285667 5.338139 12.518364 4.806619 32 H 2.093596 2.144069 6.857743 10.847330 1.077169 33 H 3.225082 2.145468 6.092310 12.480964 3.138945 34 H 3.454155 5.367751 1.993141 8.157963 4.693507 35 H 5.072978 5.879990 3.315347 10.917316 6.017469 36 H 7.319828 8.950326 3.339854 7.701902 8.556278 37 H 7.536410 9.447078 4.069757 5.620791 8.769193 38 H 8.765118 10.843079 5.823335 3.479609 9.938012 39 H 7.111882 9.369832 4.865103 3.484919 8.239580 40 H 5.537837 7.720492 2.495071 5.635459 6.796491 41 H 3.975171 4.881314 4.934006 10.780680 4.541432 42 H 6.516891 5.768603 8.253555 14.943451 6.392981 43 H 6.087975 5.234863 7.413553 14.645070 6.117996 44 H 3.279277 3.905402 3.766911 10.645128 4.105478 45 H 2.600897 4.193050 2.688224 8.939097 3.801600 46 H 5.621118 7.058346 2.928415 9.534934 6.702697 47 H 6.657407 7.844355 3.442931 10.479380 7.722573 48 H 5.897775 6.796856 4.135514 11.231560 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505241 1.499285 2.477731 17 C 7.059149 4.642810 4.775067 3.904006 4.685372 18 C 6.701572 4.261750 4.243117 3.657463 4.328554 19 C 10.729679 8.843153 8.893762 8.885359 9.193350 20 C 7.539973 5.241858 5.256239 4.914148 5.440375 21 C 8.506255 6.291201 6.504407 6.129364 6.731578 22 C 9.463014 7.367329 7.566658 7.320513 7.834362 23 C 9.560943 7.552869 7.595344 7.511085 7.870372 24 C 8.713064 6.706177 6.560967 6.562507 6.804663 25 C 7.668915 5.507067 5.307313 5.204431 5.503995 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988710 3.631445 2.524608 3.556885 3.573078 28 C 4.572007 4.768037 3.792937 4.697691 4.577416 29 C 4.599149 5.104596 4.333169 5.071151 5.083534 30 C 3.985558 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682255 4.707016 5.885205 34 H 4.664427 2.621649 1.920091 2.500077 3.033644 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928160 5.584978 5.825533 4.937372 5.690484 37 H 8.663920 6.452973 6.799764 6.301022 7.018443 38 H 10.278353 8.231744 8.528919 8.252388 8.813452 39 H 9.030819 7.163041 6.898081 7.032288 7.137683 40 H 7.144251 5.017029 4.583707 4.572023 4.725218 41 H 4.483900 3.885450 2.719273 3.784178 3.663077 42 H 5.422491 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378070 28 C 6.074134 8.471121 7.884684 11.904876 8.754093 29 C 6.521385 8.909121 8.511748 12.921324 9.526840 30 C 5.825329 8.127924 7.909869 12.698407 9.050877 31 C 4.495995 6.775063 6.558801 11.439570 7.717104 32 H 7.044164 8.467640 7.696363 10.057658 7.993664 33 H 5.482359 7.202601 7.028126 11.452188 8.019005 34 H 2.496700 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667327 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468628 8.673089 8.597226 13.567633 9.808978 44 H 3.048888 4.665095 4.601946 9.545451 5.747021 45 H 2.623880 3.921960 3.447464 7.860586 4.309535 46 H 2.745580 4.788902 4.146484 8.476569 5.019921 47 H 2.700007 4.528852 4.396402 9.376456 5.559552 48 H 3.427346 5.715001 5.377457 10.154006 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012763 9.055332 9.014342 7.910075 6.698306 27 C 8.711415 9.628087 9.391615 8.171442 7.077120 28 C 10.088298 11.009967 10.756329 9.517862 8.443366 29 C 10.818250 11.836987 11.712193 10.533802 9.381858 30 C 10.271378 11.383819 11.419651 10.339556 9.106188 31 C 8.914013 10.045508 10.136034 9.105284 7.844629 32 H 8.885802 9.449495 9.195016 8.331469 7.694859 33 H 8.971356 10.023929 10.224409 9.401965 8.275199 34 H 5.160341 6.037528 5.860443 4.727914 3.549578 35 H 6.797828 8.060857 8.379135 7.515106 6.143218 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296111 9.100722 8.731260 7.454519 6.457864 42 H 11.893288 12.903479 12.753143 11.555300 10.422635 43 H 10.977758 12.140528 12.261850 11.232154 9.968877 44 H 6.694125 7.868455 8.214048 7.466101 6.219128 45 H 5.285856 6.338280 6.570773 5.815856 4.650929 46 H 6.373846 7.347607 7.216187 6.057989 4.837733 47 H 6.757791 7.899576 8.039798 7.069628 5.768705 48 H 7.786300 8.873260 8.855647 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330415 6.324693 33 H 3.350751 4.241776 4.665112 4.385988 3.517371 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262395 9.532875 9.935543 9.105919 37 H 8.310908 9.147157 10.505850 11.120001 10.450216 38 H 10.030570 10.650320 12.032887 12.827330 12.325720 39 H 8.136509 8.216121 9.515018 10.625662 10.571218 40 H 5.880865 6.139368 7.486955 8.480744 8.301543 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359573 3.615951 4.721689 5.487573 5.324603 47 H 3.997810 4.616203 5.527937 5.915381 5.449042 48 H 2.664454 3.042317 3.799659 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335168 5.210200 0.000000 35 H 2.797452 7.017052 4.408719 3.506187 0.000000 36 H 7.756709 9.312469 8.044093 5.277439 5.197339 37 H 9.075150 9.309768 9.028961 5.700649 6.818896 38 H 10.973159 10.250778 10.820457 7.063405 8.932382 39 H 9.408852 8.362981 9.784415 4.992157 8.045143 40 H 7.096875 7.194346 7.758610 2.737989 5.590532 41 H 3.357738 5.078010 4.935929 3.150639 4.414765 42 H 3.376615 7.020070 5.159067 6.903257 5.942121 43 H 2.128750 7.008732 3.760243 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717797 2.380894 3.252350 46 H 4.351819 7.433071 6.367171 2.574652 3.053682 47 H 4.501208 8.585472 6.689742 3.864959 2.512794 48 H 3.200030 7.614893 5.754171 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843676 10.146948 7.394900 5.468652 42 H 10.990614 12.198384 13.898503 11.608721 9.502236 43 H 9.597977 11.071209 13.048295 11.517974 9.210525 44 H 5.527590 6.687972 8.667978 8.014724 5.811947 45 H 4.821157 5.458646 7.180076 6.351141 4.310384 46 H 5.805922 6.817173 8.371366 6.278909 3.955882 47 H 5.431204 6.953958 8.829564 7.477541 5.104152 48 H 6.719110 8.079163 9.864363 7.988262 5.618638 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380068 6.439970 6.187654 4.649092 4.322116 47 H 4.729277 6.819614 6.074926 4.773343 4.901183 48 H 3.322472 5.107264 4.707025 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676535092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278248829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000010 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2779 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000292 0.000001400 -0.000000087 2 9 0.000001315 0.000001704 0.000000628 3 9 0.000000375 0.000000331 0.000000169 4 8 -0.000000102 -0.000000205 -0.000000052 5 7 0.000001511 -0.000000346 0.000000752 6 7 0.000001265 -0.000001000 0.000000545 7 7 0.000002528 -0.000000627 0.000001115 8 7 -0.000000698 0.000000215 -0.000000343 9 7 -0.000002478 -0.000003290 -0.000001196 10 6 0.000001891 -0.000001265 0.000000942 11 6 0.000002049 -0.000000143 0.000001011 12 6 0.000000964 0.000000224 0.000000456 13 6 0.000000302 0.000000465 0.000000143 14 6 -0.000000127 0.000001087 -0.000000078 15 6 -0.000000738 0.000001354 -0.000000351 16 6 -0.000000157 0.000000773 -0.000000069 17 6 -0.000000674 0.000000671 -0.000000265 18 6 -0.000000767 0.000000102 -0.000000509 19 6 -0.000001902 -0.000002941 -0.000000782 20 6 -0.000001140 -0.000000694 -0.000000488 21 6 -0.000001196 -0.000000886 -0.000000555 22 6 -0.000001616 -0.000001540 -0.000000692 23 6 -0.000001864 -0.000002015 -0.000000881 24 6 -0.000001693 -0.000001851 -0.000000889 25 6 -0.000001460 -0.000001132 -0.000000723 26 6 0.000000605 0.000000717 0.000000316 27 6 0.000000378 0.000000391 0.000000145 28 6 0.000000587 0.000000676 0.000000315 29 6 0.000001095 0.000001283 0.000000491 30 6 0.000001329 0.000001645 0.000000585 31 6 0.000001057 0.000001374 0.000000518 32 1 0.000001980 -0.000001844 0.000000932 33 1 0.000002210 0.000000558 0.000001039 34 1 -0.000000342 -0.000000339 -0.000000153 35 1 0.000000220 0.000001629 0.000000098 36 1 -0.000000705 0.000000751 -0.000000332 37 1 -0.000000958 -0.000000537 -0.000000452 38 1 -0.000001541 -0.000001749 -0.000000702 39 1 -0.000001925 -0.000002247 -0.000000918 40 1 -0.000001375 -0.000000999 -0.000000643 41 1 -0.000000013 -0.000000086 -0.000000013 42 1 0.000001254 0.000001490 0.000000592 43 1 0.000001693 0.000002119 0.000000794 44 1 0.000001205 0.000000737 0.000000574 45 1 0.000000738 -0.000000117 0.000000333 46 1 -0.000001101 0.000000824 -0.000000518 47 1 -0.000001080 0.000001772 -0.000000507 48 1 -0.000000609 0.000001566 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000050 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= 3.09D-11 DEPred=-2.89D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00178 0.00283 0.00358 0.00688 Eigenvalues --- 0.00859 0.01134 0.01334 0.01691 0.01744 Eigenvalues --- 0.01832 0.01871 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02229 0.02234 Eigenvalues --- 0.02245 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02334 0.02427 Eigenvalues --- 0.02518 0.02627 0.02900 0.03750 0.04570 Eigenvalues --- 0.04954 0.05021 0.05370 0.05473 0.05593 Eigenvalues --- 0.05701 0.05983 0.06476 0.06742 0.07284 Eigenvalues --- 0.07622 0.08184 0.08345 0.09544 0.12786 Eigenvalues --- 0.14865 0.15609 0.15784 0.15922 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16078 0.16206 0.16732 0.17178 Eigenvalues --- 0.19084 0.19560 0.20864 0.22041 0.22234 Eigenvalues --- 0.22790 0.22916 0.23014 0.23769 0.24142 Eigenvalues --- 0.24375 0.24606 0.24881 0.24992 0.25005 Eigenvalues --- 0.25506 0.25645 0.25939 0.26112 0.27532 Eigenvalues --- 0.29628 0.29776 0.30443 0.30946 0.32254 Eigenvalues --- 0.33569 0.34505 0.34745 0.34993 0.35037 Eigenvalues --- 0.35110 0.35176 0.35410 0.35851 0.35952 Eigenvalues --- 0.35991 0.36016 0.36023 0.36039 0.36194 Eigenvalues --- 0.36462 0.36473 0.36547 0.37229 0.38376 Eigenvalues --- 0.39166 0.40986 0.41712 0.42510 0.42922 Eigenvalues --- 0.43454 0.44141 0.46120 0.46303 0.47114 Eigenvalues --- 0.47271 0.47608 0.47985 0.48011 0.48330 Eigenvalues --- 0.48824 0.50171 0.50864 0.52222 0.52819 Eigenvalues --- 0.53149 0.53712 0.54828 0.56079 0.60919 Eigenvalues --- 0.64019 0.69456 1.29080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.43637744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18936 0.81064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.806521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092293 6.695093 2 9 0 -1.721946 11.017705 3.033572 3 9 0 2.311684 9.208283 -0.085585 4 8 0 1.182236 8.320716 4.471590 5 7 0 1.081375 11.279534 4.988728 6 7 0 2.355794 11.068394 5.374955 7 7 0 2.181677 13.006238 4.224085 8 7 0 -0.474762 7.323550 6.509808 9 7 0 3.565055 4.010537 12.040685 10 6 0 2.971512 12.130630 4.894057 11 6 0 0.999560 12.431914 4.301578 12 6 0 0.044967 10.310217 5.235654 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252579 8.310136 4.388829 15 6 0 -1.247075 7.079946 3.480819 16 6 0 -1.420927 7.886515 5.817135 17 6 0 -2.169439 7.369970 8.065337 18 6 0 -0.874234 7.027267 7.792965 19 6 0 2.814060 4.523572 11.322371 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192543 6.308631 10.084392 22 6 0 0.700503 5.696729 10.942112 23 6 0 1.887081 5.154645 10.438773 24 6 0 2.164366 5.234343 9.071827 25 6 0 1.261862 5.845919 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191709 1.985634 28 6 0 1.306612 9.651814 0.684947 29 6 0 0.400637 10.547858 0.149012 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539230 2.255860 32 1 0 4.028135 12.282170 5.038550 33 1 0 0.071159 12.800429 3.897914 34 1 0 1.026357 7.880753 5.322889 35 1 0 -2.084113 8.960741 4.117922 36 1 0 -2.727430 7.222464 8.973523 37 1 0 -1.096381 6.741479 10.489473 38 1 0 0.491455 5.641193 12.000468 39 1 0 3.081874 4.815634 8.684643 40 1 0 1.469384 5.902939 7.163660 41 1 0 1.944193 8.496027 2.372374 42 1 0 0.507749 10.883006 -0.871663 43 1 0 -1.364383 11.708312 0.598531 44 1 0 -0.909882 10.827892 5.198373 45 1 0 0.190826 9.913831 6.237838 46 1 0 -0.389452 6.452570 3.715213 47 1 0 -2.156662 6.498615 3.621125 48 1 0 -1.184044 7.378476 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378409 3.427799 5.617152 3.005363 0.000000 6 N 6.183115 4.702405 5.768835 3.121385 1.348293 7 N 7.488893 4.539809 5.745835 4.797318 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514980 9 N 9.329650 12.576998 13.252695 9.030319 10.427706 10 C 7.350853 5.169967 5.811395 4.230300 2.075077 11 C 6.306618 3.318798 5.600059 4.118765 1.344191 12 C 3.965632 2.910616 5.887941 2.415635 1.440378 13 C 3.993356 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753792 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200380 7.107852 2.962344 4.296551 17 C 1.712920 6.230962 9.481424 5.005264 5.942895 18 C 2.538949 6.268496 8.773737 4.115047 5.456182 19 C 8.173507 11.465309 12.342623 8.000896 9.421265 20 C 3.976222 7.543758 9.507661 4.791884 6.230385 21 C 4.690739 8.615598 10.867730 6.118991 7.231772 22 C 6.061743 9.834941 11.684906 6.998931 8.170407 23 C 6.750406 10.111259 11.286026 6.791766 8.238107 24 C 6.282664 9.220154 9.983592 5.626052 7.374883 25 C 4.970312 7.909976 9.023276 4.493851 6.325283 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776970 4.388188 31 C 5.519011 1.357241 4.053578 3.666246 3.354640 32 H 8.264881 6.219505 6.217052 4.910570 3.113062 33 H 6.230798 2.672156 5.813066 4.650960 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087182 3.347200 4.019380 36 H 2.444970 7.120244 10.554790 6.062924 6.844370 37 H 4.413351 8.617883 11.381207 6.625783 7.456189 38 H 6.757349 10.686967 12.732245 8.021286 9.016839 39 H 7.105369 9.668349 9.838976 5.800348 7.709979 40 H 4.910261 7.307739 8.011636 3.629785 5.812800 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901734 43 H 7.252862 2.556210 4.497958 5.741225 5.043751 44 H 3.699611 2.319880 6.397017 3.345311 2.052568 45 H 3.617286 3.891601 6.706826 2.576925 2.053897 46 H 4.227867 4.804232 5.416287 2.555832 5.204302 47 H 3.541569 4.577814 6.406881 3.897638 5.934004 48 H 4.647248 3.726995 4.682562 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676386 0.000000 9 N 9.783026 11.997316 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833397 0.000000 11 C 2.202429 1.316532 5.757194 11.721567 2.080961 12 C 2.436013 3.585712 3.288429 9.918943 3.463417 13 C 3.210064 4.413990 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886924 3.135377 10.288302 6.730760 16 C 4.958175 6.459732 1.300751 8.866554 6.177225 17 C 6.433835 8.090423 2.300817 7.744262 7.690922 18 C 5.710566 7.604183 1.376174 6.844784 7.016962 19 C 8.855306 11.078862 6.466605 1.158954 9.960690 20 C 6.186067 8.270714 2.455428 5.378699 7.481505 21 C 7.164367 9.210757 3.726574 4.819529 8.417036 22 C 7.911258 10.037663 4.865502 3.500823 9.117650 23 C 7.799639 10.017816 5.071412 2.586639 8.976872 24 C 6.909389 9.159872 4.230098 3.503390 8.103334 25 C 6.047743 8.252126 2.851318 4.822609 7.313964 26 C 3.657749 4.167874 4.416633 11.330327 4.285458 27 C 4.038100 4.526794 5.178831 11.552569 4.491595 28 C 5.010355 4.954129 6.520975 12.879338 5.160719 29 C 5.603934 5.081531 7.184860 13.934202 5.624057 30 C 5.332535 4.753863 6.661157 13.758780 5.454144 31 C 4.410860 4.285668 5.338139 12.518361 4.806619 32 H 2.093596 2.144069 6.857739 10.847315 1.077169 33 H 3.225082 2.145468 6.092308 12.480954 3.138945 34 H 3.454152 5.367749 1.993140 8.157961 4.693504 35 H 5.072978 5.879990 3.315347 10.917316 6.017469 36 H 7.319838 8.950337 3.339854 7.701904 8.556289 37 H 7.536444 9.447113 4.069760 5.620791 8.769230 38 H 8.765141 10.843103 5.823337 3.479609 9.938036 39 H 7.111837 9.369787 4.865101 3.484919 8.239532 40 H 5.537789 7.720448 2.495067 5.635459 6.796442 41 H 3.975170 4.881315 4.934005 10.780679 4.541432 42 H 6.516892 5.768605 8.253555 14.943449 6.392982 43 H 6.087975 5.234864 7.413552 14.645067 6.117997 44 H 3.279277 3.905402 3.766909 10.645122 4.105479 45 H 2.600897 4.193050 2.688221 8.939090 3.801599 46 H 5.621117 7.058344 2.928420 9.534942 6.702695 47 H 6.657406 7.844355 3.442934 10.479387 7.722572 48 H 5.897775 6.796856 4.135517 11.231566 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059158 4.642818 4.775070 3.904006 4.685369 18 C 6.701574 4.261753 4.243119 3.657464 4.328555 19 C 10.729669 8.843148 8.893760 8.885359 9.193356 20 C 7.539972 5.241857 5.256239 4.914149 5.440378 21 C 8.506270 6.291213 6.504415 6.129366 6.731578 22 C 9.463025 7.367338 7.566663 7.320515 7.834363 23 C 9.560936 7.552864 7.595343 7.511086 7.870377 24 C 8.713041 6.706160 6.560958 6.562506 6.804672 25 C 7.668893 5.507049 5.307303 5.204430 5.504003 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573077 28 C 4.572008 4.768037 3.792937 4.697691 4.577414 29 C 4.599150 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664425 2.621647 1.920090 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928171 5.584986 5.825537 4.937372 5.690480 37 H 8.663952 6.452998 6.799779 6.301027 7.018440 38 H 10.278374 8.231759 8.528928 8.252391 8.813451 39 H 9.030781 7.163014 6.898066 7.032285 7.137695 40 H 7.144211 5.016998 4.583688 4.572020 4.725231 41 H 4.483901 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276220 6.743219 27 C 4.831428 7.193721 6.540890 10.560146 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909123 8.511749 12.921322 9.526841 30 C 5.825330 8.127927 7.909870 12.698405 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044164 8.467648 7.696364 10.057644 7.993662 33 H 5.482362 7.202610 7.028129 11.452180 8.019004 34 H 2.496700 4.242056 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821532 2.724498 2.720694 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619221 2.667327 3.396753 40 H 3.755209 4.025697 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283598 9.830539 6.939754 42 H 7.578837 9.968888 9.583965 13.944745 10.595663 43 H 6.468629 8.673092 8.597227 13.567631 9.808978 44 H 3.048891 4.665104 4.601949 9.545446 5.747021 45 H 2.623881 3.921969 3.447467 7.860580 4.309534 46 H 2.745581 4.788899 4.146486 8.476577 5.019926 47 H 2.700006 4.528846 4.396401 9.376463 5.559554 48 H 3.427346 5.714998 5.377458 10.154012 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012771 9.055338 9.014341 7.910066 6.698297 27 C 8.711422 9.628093 9.391614 8.171434 7.077112 28 C 10.088305 11.009973 10.756328 9.517854 8.443358 29 C 10.818257 11.836992 11.712192 10.533794 9.381850 30 C 10.271385 11.383825 11.419649 10.339548 9.106180 31 C 8.914020 10.045513 10.136033 9.105276 7.844621 32 H 8.885820 9.449508 9.195005 8.331436 7.694828 33 H 8.971370 10.023939 10.224403 9.401944 8.275179 34 H 5.160348 6.037533 5.860442 4.727905 3.549568 35 H 6.797829 8.060858 8.379135 7.515104 6.143216 36 H 2.914580 4.237209 5.264650 5.281284 4.286547 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100728 8.731260 7.454511 6.457856 42 H 11.893294 12.903484 12.753142 11.555292 10.422628 43 H 10.977765 12.140534 12.261849 11.232146 9.968869 44 H 6.694137 7.868463 8.214044 7.466086 6.219113 45 H 5.285870 6.338290 6.570768 5.815838 4.650909 46 H 6.373847 7.347609 7.216194 6.058001 4.837744 47 H 6.757786 7.899574 8.039803 7.069641 5.768718 48 H 7.786300 8.873261 8.855652 7.735901 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330415 6.324693 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310922 9.147170 10.505862 11.120014 10.450230 38 H 10.030580 10.650329 12.032896 12.827339 12.325730 39 H 8.136495 8.216108 9.515005 10.625649 10.571204 40 H 5.880848 6.139352 7.486940 8.480730 8.301527 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615948 4.721685 5.487570 5.324601 47 H 3.997810 4.616202 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799659 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335165 5.210199 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756712 9.312480 8.044104 5.277442 5.197338 37 H 9.075165 9.309805 9.028991 5.700662 6.818900 38 H 10.973168 10.250804 10.820476 7.063414 8.932384 39 H 9.408838 8.362927 9.784382 4.992143 8.045139 40 H 7.096859 7.194295 7.758576 2.737966 5.590529 41 H 3.357738 5.078010 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159069 6.903257 5.942122 43 H 2.128750 7.008732 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252349 46 H 4.351817 7.433070 6.367171 2.574654 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512794 48 H 3.200028 7.614893 5.754171 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278107 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294783 4.942074 4.287950 0.000000 40 H 4.757100 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843688 10.146957 7.394887 5.468635 42 H 10.990616 12.198397 13.898512 11.608708 9.502222 43 H 9.597980 11.071223 13.048304 11.517960 9.210511 44 H 5.527599 6.687996 8.667993 8.014701 5.811920 45 H 4.821167 5.458674 7.180092 6.351112 4.310349 46 H 5.805920 6.817170 8.371366 6.278924 3.955900 47 H 5.431196 6.953947 8.829557 7.477559 5.104174 48 H 6.719106 8.079161 9.864363 7.988273 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380065 6.439967 6.187651 4.649092 4.322116 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676161808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277875558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3195 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3017 2808. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000197 0.000001395 -0.000000104 2 9 0.000001335 0.000001690 0.000000613 3 9 0.000000381 0.000000333 0.000000166 4 8 -0.000000099 -0.000000199 -0.000000054 5 7 0.000001417 -0.000000276 0.000000679 6 7 0.000001366 -0.000001053 0.000000644 7 7 0.000002387 -0.000000698 0.000001140 8 7 -0.000000612 0.000000168 -0.000000334 9 7 -0.000002407 -0.000003351 -0.000001128 10 6 0.000001914 -0.000001218 0.000000884 11 6 0.000002105 -0.000000057 0.000000980 12 6 0.000000948 0.000000206 0.000000443 13 6 0.000000315 0.000000447 0.000000141 14 6 -0.000000116 0.000001105 -0.000000049 15 6 -0.000000765 0.000001339 -0.000000361 16 6 -0.000000376 0.000000862 -0.000000195 17 6 -0.000000637 0.000000684 -0.000000293 18 6 -0.000000818 0.000000047 -0.000000315 19 6 -0.000002092 -0.000002802 -0.000000959 20 6 -0.000001124 -0.000000681 -0.000000518 21 6 -0.000001189 -0.000000863 -0.000000586 22 6 -0.000001543 -0.000001544 -0.000000694 23 6 -0.000001791 -0.000002066 -0.000000844 24 6 -0.000001738 -0.000001873 -0.000000852 25 6 -0.000001451 -0.000001167 -0.000000665 26 6 0.000000585 0.000000756 0.000000270 27 6 0.000000353 0.000000400 0.000000180 28 6 0.000000607 0.000000673 0.000000286 29 6 0.000001073 0.000001298 0.000000501 30 6 0.000001312 0.000001634 0.000000635 31 6 0.000001075 0.000001357 0.000000505 32 1 0.000001980 -0.000001857 0.000000944 33 1 0.000002265 0.000000527 0.000001067 34 1 -0.000000340 -0.000000336 -0.000000154 35 1 0.000000240 0.000001613 0.000000109 36 1 -0.000000688 0.000000749 -0.000000338 37 1 -0.000000942 -0.000000499 -0.000000444 38 1 -0.000001532 -0.000001717 -0.000000704 39 1 -0.000001959 -0.000002270 -0.000000921 40 1 -0.000001387 -0.000001031 -0.000000658 41 1 -0.000000005 -0.000000084 -0.000000005 42 1 0.000001261 0.000001489 0.000000585 43 1 0.000001697 0.000002112 0.000000791 44 1 0.000001223 0.000000726 0.000000573 45 1 0.000000738 -0.000000121 0.000000357 46 1 -0.000001092 0.000000817 -0.000000518 47 1 -0.000001068 0.000001779 -0.000000510 48 1 -0.000000603 0.000001559 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003351 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000009 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= -6.32D-11 DEPred=-1.81D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00199 0.00277 0.00346 0.00686 Eigenvalues --- 0.00856 0.01134 0.01337 0.01689 0.01734 Eigenvalues --- 0.01829 0.01870 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02427 Eigenvalues --- 0.02518 0.02627 0.02900 0.03747 0.04571 Eigenvalues --- 0.04895 0.05008 0.05369 0.05457 0.05593 Eigenvalues --- 0.05701 0.05990 0.06470 0.06734 0.07209 Eigenvalues --- 0.07559 0.08181 0.08297 0.09541 0.12784 Eigenvalues --- 0.14813 0.15579 0.15780 0.15922 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16078 0.16192 0.16718 0.17174 Eigenvalues --- 0.19077 0.19569 0.20871 0.22040 0.22179 Eigenvalues --- 0.22796 0.22878 0.23026 0.23772 0.24128 Eigenvalues --- 0.24379 0.24608 0.24872 0.24990 0.25004 Eigenvalues --- 0.25462 0.25615 0.25934 0.26109 0.27529 Eigenvalues --- 0.29583 0.29770 0.30438 0.30932 0.32251 Eigenvalues --- 0.33576 0.34500 0.34741 0.34993 0.35037 Eigenvalues --- 0.35108 0.35173 0.35407 0.35851 0.35952 Eigenvalues --- 0.35990 0.36017 0.36022 0.36039 0.36194 Eigenvalues --- 0.36463 0.36471 0.36545 0.37229 0.38384 Eigenvalues --- 0.39159 0.40955 0.41636 0.42519 0.42919 Eigenvalues --- 0.43430 0.44137 0.46123 0.46316 0.47114 Eigenvalues --- 0.47269 0.47606 0.47962 0.48011 0.48331 Eigenvalues --- 0.48824 0.50084 0.50850 0.52209 0.52824 Eigenvalues --- 0.53133 0.53709 0.54820 0.56059 0.60902 Eigenvalues --- 0.63963 0.69407 1.29050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.18119607D-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= 1.67279410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 -0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37707 -0.00000 0.00000 -0.00000 -0.00000 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00000 -0.00000 2.76820 D16 0.71942 0.00000 0.00000 -0.00000 -0.00000 0.71942 D17 1.67889 -0.00000 0.00000 -0.00000 -0.00000 1.67888 D18 -0.45904 -0.00000 0.00000 -0.00000 -0.00000 -0.45904 D19 -2.50781 0.00000 0.00000 -0.00000 -0.00000 -2.50781 D20 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D28 0.01029 -0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.23290 0.00000 0.00000 0.00000 0.00000 1.23290 D31 -2.93659 0.00000 0.00000 0.00000 0.00000 -2.93659 D32 -0.82672 0.00000 0.00000 0.00000 0.00000 -0.82672 D33 -2.93929 -0.00000 0.00000 0.00000 0.00000 -2.93929 D34 -0.82560 0.00000 0.00000 0.00000 0.00000 -0.82560 D35 1.28428 0.00000 0.00000 0.00000 0.00000 1.28428 D36 -0.85596 -0.00000 0.00000 0.00000 0.00000 -0.85596 D37 1.25774 -0.00000 0.00000 0.00000 0.00000 1.25774 D38 -2.91557 0.00000 0.00000 -0.00000 -0.00000 -2.91557 D39 -0.97090 -0.00000 0.00000 0.00000 0.00000 -0.97090 D40 1.15429 0.00000 0.00000 0.00000 0.00000 1.15429 D41 -3.06637 -0.00000 0.00000 0.00000 0.00000 -3.06637 D42 -3.07779 -0.00000 0.00000 0.00000 0.00000 -3.07779 D43 -0.95259 0.00000 0.00000 0.00000 0.00000 -0.95259 D44 1.10993 -0.00000 0.00000 0.00000 0.00000 1.10993 D45 1.08002 0.00000 0.00000 0.00000 0.00000 1.08002 D46 -3.07797 0.00000 0.00000 0.00000 0.00000 -3.07797 D47 -1.01545 -0.00000 0.00000 0.00000 0.00000 -1.01545 D48 0.07626 0.00000 0.00000 -0.00000 -0.00000 0.07626 D49 -3.07017 0.00000 0.00000 -0.00000 -0.00000 -3.07017 D50 2.16686 0.00000 0.00000 -0.00000 -0.00000 2.16685 D51 -0.97957 0.00000 0.00000 -0.00000 -0.00000 -0.97957 D52 -2.01347 -0.00000 0.00000 -0.00000 -0.00000 -2.01347 D53 1.12329 -0.00000 0.00000 -0.00000 -0.00000 1.12329 D54 1.01697 -0.00000 0.00000 0.00000 0.00000 1.01697 D55 3.11250 -0.00000 0.00000 0.00000 0.00000 3.11250 D56 -1.07344 -0.00000 0.00000 0.00000 0.00000 -1.07344 D57 -1.10901 0.00000 0.00000 0.00000 0.00000 -1.10901 D58 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D59 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D60 3.09249 -0.00000 0.00000 0.00000 0.00000 3.09249 D61 -1.09517 -0.00000 0.00000 0.00000 0.00000 -1.09517 D62 1.00208 -0.00000 0.00000 0.00000 0.00000 1.00208 D63 2.29720 -0.00000 0.00000 -0.00000 -0.00000 2.29719 D64 -0.85219 -0.00000 0.00000 -0.00000 -0.00000 -0.85219 D65 -1.84662 -0.00000 0.00000 -0.00000 -0.00000 -1.84662 D66 1.28718 -0.00000 0.00000 -0.00000 -0.00000 1.28718 D67 0.24517 -0.00000 0.00000 -0.00000 -0.00000 0.24517 D68 -2.90421 -0.00000 0.00000 -0.00000 -0.00000 -2.90421 D69 -0.01011 0.00000 0.00000 -0.00000 -0.00000 -0.01011 D70 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D71 3.10927 0.00000 0.00000 -0.00000 -0.00000 3.10927 D72 -0.02201 -0.00000 0.00000 -0.00000 -0.00000 -0.02201 D73 2.91905 -0.00000 0.00000 -0.00001 -0.00001 2.91904 D74 -0.22237 -0.00000 0.00000 -0.00001 -0.00001 -0.22237 D75 -0.23336 -0.00000 0.00000 -0.00001 -0.00001 -0.23336 D76 2.90841 -0.00000 0.00000 -0.00001 -0.00001 2.90840 D77 3.13393 0.00000 0.00000 -0.00000 -0.00000 3.13393 D78 -0.02430 -0.00000 0.00000 -0.00000 -0.00000 -0.02430 D79 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D80 3.11712 -0.00000 0.00000 -0.00000 -0.00000 3.11712 D81 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D82 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D83 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01344 D89 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.772012D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092297 6.695094 2 9 0 -1.721948 11.017703 3.033570 3 9 0 2.311687 9.208287 -0.085583 4 8 0 1.182237 8.320717 4.471591 5 7 0 1.081372 11.279535 4.988729 6 7 0 2.355790 11.068398 5.374957 7 7 0 2.181672 13.006241 4.224086 8 7 0 -0.474761 7.323548 6.509807 9 7 0 3.565053 4.010531 12.040683 10 6 0 2.971507 12.130635 4.894059 11 6 0 0.999555 12.431915 4.301578 12 6 0 0.044964 10.310218 5.235654 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252577 8.310135 4.388828 15 6 0 -1.247071 7.079944 3.480819 16 6 0 -1.420926 7.886514 5.817135 17 6 0 -2.169437 7.369974 8.065338 18 6 0 -0.874233 7.027268 7.792965 19 6 0 2.814058 4.523568 11.322369 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192537 6.308641 10.084393 22 6 0 0.700509 5.696738 10.942113 23 6 0 1.887080 5.154642 10.438772 24 6 0 2.164360 5.234330 9.071825 25 6 0 1.261856 5.845907 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191711 1.985635 28 6 0 1.306614 9.651816 0.684948 29 6 0 0.400638 10.547859 0.149012 30 6 0 -0.631536 11.001404 0.958247 31 6 0 -0.717790 10.539228 2.255860 32 1 0 4.028130 12.282176 5.038554 33 1 0 0.071155 12.800429 3.897913 34 1 0 1.026358 7.880754 5.322890 35 1 0 -2.084113 8.960738 4.117920 36 1 0 -2.727427 7.222470 8.973525 37 1 0 -1.096370 6.741498 10.489475 38 1 0 0.491464 5.641209 12.000471 39 1 0 3.081863 4.815612 8.684639 40 1 0 1.469374 5.902920 7.163656 41 1 0 1.944196 8.496030 2.372375 42 1 0 0.507750 10.883007 -0.871663 43 1 0 -1.364384 11.708309 0.598529 44 1 0 -0.909885 10.827891 5.198372 45 1 0 0.190824 9.913832 6.237838 46 1 0 -0.389448 6.452569 3.715215 47 1 0 -2.156658 6.498612 3.621125 48 1 0 -1.184039 7.378474 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378404 3.427799 5.617152 3.005363 0.000000 6 N 6.183110 4.702405 5.768836 3.121385 1.348293 7 N 7.488888 4.539809 5.745834 4.797318 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514982 9 N 9.329650 12.577000 13.252695 9.030320 10.427711 10 C 7.350848 5.169967 5.811396 4.230300 2.075077 11 C 6.306612 3.318798 5.600058 4.118765 1.344191 12 C 3.965627 2.910616 5.887941 2.415635 1.440378 13 C 3.993354 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753795 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200380 7.107852 2.962344 4.296550 17 C 1.712920 6.230960 9.481424 5.005263 5.942891 18 C 2.538949 6.268495 8.773737 4.115047 5.456181 19 C 8.173506 11.465310 12.342623 8.000897 9.421269 20 C 3.976222 7.543758 9.507661 4.791884 6.230385 21 C 4.690739 8.615594 10.867728 6.118987 7.231765 22 C 6.061743 9.834939 11.684903 6.998928 8.170402 23 C 6.750406 10.111260 11.286026 6.791766 8.238110 24 C 6.282664 9.220158 9.983594 5.626056 7.374893 25 C 4.970312 7.909980 9.023279 4.493855 6.325293 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731749 3.612035 2.345549 4.925012 4.941822 30 C 6.820815 2.344404 3.601030 4.776970 4.388188 31 C 5.519009 1.357241 4.053578 3.666246 3.354641 32 H 8.264876 6.219505 6.217053 4.910570 3.113062 33 H 6.230792 2.672156 5.813064 4.650960 2.126861 34 H 4.165290 4.757585 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120242 10.554790 6.062923 6.844365 37 H 4.413351 8.617877 11.381202 6.625777 7.456175 38 H 6.757349 10.686963 12.732241 8.021282 9.016831 39 H 7.105368 9.668356 9.838981 5.800355 7.709995 40 H 4.910260 7.307746 8.011642 3.629794 5.812817 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901734 43 H 7.252860 2.556210 4.497958 5.741225 5.043751 44 H 3.699605 2.319880 6.397017 3.345311 2.052568 45 H 3.617281 3.891601 6.706826 2.576925 2.053897 46 H 4.227869 4.804232 5.416288 2.555832 5.204302 47 H 3.541574 4.577813 6.406882 3.897639 5.934005 48 H 4.647251 3.726996 4.682563 3.260516 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829472 6.676388 0.000000 9 N 9.783031 11.997322 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833403 0.000000 11 C 2.202429 1.316531 5.757195 11.721571 2.080961 12 C 2.436013 3.585712 3.288431 9.918946 3.463417 13 C 3.210065 4.413990 2.959541 9.974464 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135375 10.288300 6.730760 16 C 4.958174 6.459731 1.300751 8.866554 6.177225 17 C 6.433830 8.090419 2.300817 7.744262 7.690918 18 C 5.710564 7.604181 1.376174 6.844784 7.016960 19 C 8.855310 11.078866 6.466605 1.158954 9.960695 20 C 6.186067 8.270715 2.455428 5.378699 7.481505 21 C 7.164359 9.210750 3.726574 4.819529 8.417028 22 C 7.911252 10.037658 4.865502 3.500823 9.117644 23 C 7.799642 10.017820 5.071411 2.586639 8.976876 24 C 6.909401 9.159884 4.230098 3.503390 8.103347 25 C 6.047755 8.252137 2.851319 4.822609 7.313976 26 C 3.657750 4.167874 4.416633 11.330328 4.285459 27 C 4.038100 4.526793 5.178831 11.552569 4.491595 28 C 5.010355 4.954129 6.520975 12.879338 5.160719 29 C 5.603935 5.081531 7.184860 13.934203 5.624057 30 C 5.332535 4.753863 6.661158 13.758781 5.454145 31 C 4.410860 4.285668 5.338139 12.518363 4.806619 32 H 2.093596 2.144069 6.857740 10.847321 1.077169 33 H 3.225082 2.145468 6.092310 12.480959 3.138945 34 H 3.454153 5.367750 1.993141 8.157962 4.693505 35 H 5.072978 5.879990 3.315347 10.917316 6.017469 36 H 7.319833 8.950332 3.339854 7.701904 8.556283 37 H 7.536429 9.447098 4.069759 5.620791 8.769213 38 H 8.765131 10.843092 5.823336 3.479609 9.938025 39 H 7.111856 9.369806 4.865102 3.484919 8.239553 40 H 5.537810 7.720467 2.495069 5.635459 6.796463 41 H 3.975171 4.881314 4.934005 10.780680 4.541432 42 H 6.516892 5.768604 8.253555 14.943450 6.392982 43 H 6.087976 5.234864 7.413553 14.645068 6.117997 44 H 3.279277 3.905402 3.766910 10.645125 4.105479 45 H 2.600897 4.193050 2.688222 8.939094 3.801599 46 H 5.621117 7.058345 2.928418 9.534938 6.702696 47 H 6.657407 7.844355 3.442933 10.479384 7.722573 48 H 5.897776 6.796856 4.135516 11.231563 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059154 4.642814 4.775069 3.904006 4.685370 18 C 6.701573 4.261752 4.243118 3.657463 4.328555 19 C 10.729674 8.843150 8.893761 8.885359 9.193353 20 C 7.539973 5.241858 5.256239 4.914149 5.440376 21 C 8.506264 6.291208 6.504411 6.129365 6.731578 22 C 9.463020 7.367334 7.566661 7.320514 7.834363 23 C 9.560939 7.552866 7.595343 7.511085 7.870375 24 C 8.713051 6.706167 6.560962 6.562506 6.804667 25 C 7.668903 5.507057 5.307308 5.204430 5.503999 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988710 3.631446 2.524607 3.556885 3.573078 28 C 4.572007 4.768037 3.792937 4.697691 4.577415 29 C 4.599149 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664426 2.621648 1.920091 2.500077 3.033645 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928166 5.584982 5.825535 4.937372 5.690482 37 H 8.663938 6.452987 6.799772 6.301025 7.018441 38 H 10.278365 8.231753 8.528924 8.252390 8.813452 39 H 9.030797 7.163026 6.898073 7.032286 7.137689 40 H 7.144228 5.017012 4.583696 4.572021 4.725225 41 H 4.483900 3.885450 2.719273 3.784177 3.663077 42 H 5.422491 6.151550 5.412470 6.114834 6.040429 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743219 27 C 4.831428 7.193721 6.540890 10.560146 7.378070 28 C 6.074134 8.471121 7.884685 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698406 9.050877 31 C 4.495995 6.775064 6.558802 11.439568 7.717104 32 H 7.044164 8.467644 7.696363 10.057649 7.993662 33 H 5.482361 7.202606 7.028128 11.452184 8.019005 34 H 2.496700 4.242055 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724499 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755210 4.025696 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968888 9.583964 13.944746 10.595663 43 H 6.468629 8.673091 8.597226 13.567632 9.808978 44 H 3.048890 4.665100 4.601947 9.545448 5.747021 45 H 2.623880 3.921964 3.447466 7.860583 4.309534 46 H 2.745581 4.788901 4.146485 8.476573 5.019923 47 H 2.700006 4.528849 4.396401 9.376460 5.559553 48 H 3.427346 5.714999 5.377457 10.154009 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012768 9.055335 9.014341 7.910070 6.698301 27 C 8.711419 9.628090 9.391615 8.171438 7.077115 28 C 10.088302 11.009970 10.756328 9.517857 8.443361 29 C 10.818254 11.836990 11.712193 10.533797 9.381853 30 C 10.271382 11.383822 11.419650 10.339551 9.106184 31 C 8.914017 10.045511 10.136033 9.105280 7.844624 32 H 8.885811 9.449501 9.195009 8.331449 7.694841 33 H 8.971365 10.023935 10.224406 9.401953 8.275187 34 H 5.160345 6.037531 5.860442 4.727909 3.549572 35 H 6.797829 8.060858 8.379135 7.515105 6.143217 36 H 2.914581 4.237209 5.264650 5.281283 4.286545 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296114 9.100725 8.731260 7.454514 6.457859 42 H 11.893291 12.903482 12.753143 11.555295 10.422631 43 H 10.977762 12.140531 12.261849 11.232149 9.968872 44 H 6.694132 7.868460 8.214046 7.466093 6.219119 45 H 5.285864 6.338286 6.570770 5.815846 4.650918 46 H 6.373846 7.347608 7.216191 6.057995 4.837739 47 H 6.757788 7.899575 8.039800 7.069635 5.768712 48 H 7.786300 8.873260 8.855650 7.735897 6.465817 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330416 6.324694 33 H 3.350751 4.241776 4.665112 4.385988 3.517371 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235578 8.262396 9.532876 9.935544 9.105920 37 H 8.310916 9.147164 10.505857 11.120008 10.450224 38 H 10.030576 10.650325 12.032892 12.827335 12.325726 39 H 8.136501 8.216113 9.515010 10.625655 10.571210 40 H 5.880855 6.139359 7.486946 8.480736 8.301534 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359572 3.615949 4.721687 5.487571 5.324602 47 H 3.997810 4.616202 5.527937 5.915381 5.449042 48 H 2.664454 3.042317 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017052 4.408719 3.506187 0.000000 36 H 7.756710 9.312474 8.044099 5.277441 5.197339 37 H 9.075158 9.309788 9.028978 5.700656 6.818898 38 H 10.973164 10.250792 10.820468 7.063410 8.932383 39 H 9.408844 8.362950 9.784396 4.992149 8.045141 40 H 7.096866 7.194317 7.758590 2.737976 5.590530 41 H 3.357738 5.078010 4.935929 3.150639 4.414765 42 H 3.376615 7.020071 5.159067 6.903257 5.942121 43 H 2.128750 7.008733 3.760243 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666075 3.717797 2.380894 3.252349 46 H 4.351817 7.433071 6.367171 2.574653 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512794 48 H 3.200029 7.614893 5.754170 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692979 2.452541 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468956 0.000000 41 H 8.186647 8.843683 10.146953 7.394892 5.468642 42 H 10.990615 12.198391 13.898508 11.608714 9.502228 43 H 9.597979 11.071217 13.048300 11.517966 9.210517 44 H 5.527594 6.687986 8.667987 8.014711 5.811932 45 H 4.821162 5.458662 7.180085 6.351125 4.310365 46 H 5.805921 6.817171 8.371366 6.278917 3.955892 47 H 5.431200 6.953952 8.829560 7.477551 5.104164 48 H 6.719108 8.079162 9.864363 7.988268 5.618645 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380066 6.439969 6.187652 4.649092 4.322116 47 H 4.729277 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107263 4.707024 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676314177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278027921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2006 994. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000001348 -0.000000123 2 9 0.000001374 0.000001680 0.000000591 3 9 0.000000411 0.000000315 0.000000137 4 8 -0.000000088 -0.000000206 -0.000000088 5 7 0.000001272 -0.000000132 0.000000577 6 7 0.000001515 -0.000001163 0.000000717 7 7 0.000002234 -0.000000808 0.000001160 8 7 -0.000000509 0.000000147 -0.000000334 9 7 -0.000002367 -0.000003370 -0.000001091 10 6 0.000001939 -0.000001125 0.000000849 11 6 0.000002178 0.000000040 0.000000954 12 6 0.000000875 0.000000142 0.000000445 13 6 0.000000313 0.000000472 0.000000115 14 6 -0.000000103 0.000001096 -0.000000012 15 6 -0.000000768 0.000001347 -0.000000368 16 6 -0.000000584 0.000000986 -0.000000313 17 6 -0.000000571 0.000000677 -0.000000375 18 6 -0.000000902 -0.000000017 -0.000000021 19 6 -0.000002040 -0.000002845 -0.000000903 20 6 -0.000001111 -0.000000669 -0.000000578 21 6 -0.000001204 -0.000000861 -0.000000685 22 6 -0.000001655 -0.000001515 -0.000000660 23 6 -0.000001800 -0.000002050 -0.000000886 24 6 -0.000001717 -0.000001835 -0.000000962 25 6 -0.000001510 -0.000001128 -0.000000604 26 6 0.000000549 0.000000802 0.000000238 27 6 0.000000327 0.000000402 0.000000211 28 6 0.000000589 0.000000679 0.000000308 29 6 0.000001051 0.000001316 0.000000493 30 6 0.000001306 0.000001623 0.000000687 31 6 0.000001090 0.000001340 0.000000515 32 1 0.000001987 -0.000001872 0.000000949 33 1 0.000002328 0.000000486 0.000001108 34 1 -0.000000336 -0.000000347 -0.000000123 35 1 0.000000257 0.000001600 0.000000118 36 1 -0.000000673 0.000000747 -0.000000357 37 1 -0.000000948 -0.000000531 -0.000000438 38 1 -0.000001536 -0.000001747 -0.000000684 39 1 -0.000001932 -0.000002255 -0.000000909 40 1 -0.000001361 -0.000001016 -0.000000668 41 1 0.000000003 -0.000000096 -0.000000010 42 1 0.000001264 0.000001488 0.000000581 43 1 0.000001708 0.000002109 0.000000789 44 1 0.000001250 0.000000722 0.000000576 45 1 0.000000752 -0.000000120 0.000000380 46 1 -0.000001087 0.000000811 -0.000000519 47 1 -0.000001068 0.000001776 -0.000000509 48 1 -0.000000604 0.000001558 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00177 0.00280 0.00355 0.00690 Eigenvalues --- 0.00858 0.01134 0.01333 0.01691 0.01743 Eigenvalues --- 0.01832 0.01871 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02220 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02266 0.02272 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02333 0.02427 Eigenvalues --- 0.02518 0.02628 0.02901 0.03750 0.04573 Eigenvalues --- 0.04948 0.05014 0.05371 0.05466 0.05593 Eigenvalues --- 0.05701 0.05985 0.06474 0.06740 0.07292 Eigenvalues --- 0.07607 0.08184 0.08333 0.09545 0.12786 Eigenvalues --- 0.14831 0.15606 0.15785 0.15923 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16079 0.16199 0.16732 0.17184 Eigenvalues --- 0.19085 0.19559 0.20872 0.22040 0.22230 Eigenvalues --- 0.22795 0.22905 0.23022 0.23772 0.24137 Eigenvalues --- 0.24390 0.24607 0.24890 0.24992 0.25005 Eigenvalues --- 0.25514 0.25637 0.25939 0.26117 0.27535 Eigenvalues --- 0.29619 0.29763 0.30440 0.30934 0.32253 Eigenvalues --- 0.33566 0.34509 0.34746 0.34991 0.35037 Eigenvalues --- 0.35109 0.35173 0.35410 0.35850 0.35952 Eigenvalues --- 0.35990 0.36018 0.36023 0.36040 0.36195 Eigenvalues --- 0.36463 0.36477 0.36556 0.37231 0.38333 Eigenvalues --- 0.39162 0.41004 0.41689 0.42545 0.42919 Eigenvalues --- 0.43444 0.44130 0.46126 0.46344 0.47112 Eigenvalues --- 0.47272 0.47604 0.47944 0.48007 0.48331 Eigenvalues --- 0.48829 0.50104 0.50910 0.52286 0.52830 Eigenvalues --- 0.53165 0.53709 0.54821 0.56095 0.60915 Eigenvalues --- 0.63925 0.69407 1.29033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.06741215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54272304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 -0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13445 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 0.00000 0.00000 -0.00001 -0.00001 1.20416 D6 -0.89368 -0.00000 0.00000 -0.00002 -0.00002 -0.89369 D7 -2.97416 0.00000 0.00000 -0.00001 -0.00001 -2.97418 D8 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 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D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.536215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900746 8.092253 6.695082 2 9 0 -1.721926 11.017732 3.033591 3 9 0 2.311647 9.208253 -0.085605 4 8 0 1.182225 8.320691 4.471576 5 7 0 1.081410 11.279512 4.988721 6 7 0 2.355832 11.068350 5.374922 7 7 0 2.181723 13.006210 4.224078 8 7 0 -0.474766 7.323567 6.509816 9 7 0 3.565079 4.010604 12.040705 10 6 0 2.971557 12.130584 4.894027 11 6 0 0.999599 12.431902 4.301585 12 6 0 0.044991 10.310209 5.235656 13 6 0 0.064276 9.133265 4.230942 14 6 0 -1.252590 8.310149 4.388835 15 6 0 -1.247114 7.079965 3.480816 16 6 0 -1.420935 7.886519 5.817139 17 6 0 -2.169462 7.369929 8.065326 18 6 0 -0.874246 7.027257 7.792965 19 6 0 2.814077 4.523624 11.322388 20 6 0 0.071298 6.388396 8.713541 21 6 0 -0.192603 6.308535 10.084380 22 6 0 0.700451 5.696649 10.942104 23 6 0 1.887089 5.154680 10.438786 24 6 0 2.164427 5.234474 9.071856 25 6 0 1.261914 5.846033 8.221779 26 6 0 0.183826 9.635113 2.804464 27 6 0 1.217000 9.191691 1.985623 28 6 0 1.306589 9.651799 0.684937 29 6 0 0.400624 10.547859 0.149012 30 6 0 -0.631534 11.001421 0.958259 31 6 0 -0.717785 10.539243 2.255870 32 1 0 4.028184 12.282106 5.038503 33 1 0 0.071196 12.800435 3.897942 34 1 0 1.026350 7.880739 5.322882 35 1 0 -2.084117 8.960768 4.117940 36 1 0 -2.727461 7.222408 8.973504 37 1 0 -1.096491 6.741289 10.489448 38 1 0 0.491359 5.641036 12.000448 39 1 0 3.081981 4.815854 8.684686 40 1 0 1.469479 5.903127 7.163697 41 1 0 1.944165 8.495996 2.372354 42 1 0 0.507732 10.883009 -0.871663 43 1 0 -1.364373 11.708341 0.598550 44 1 0 -0.909850 10.827896 5.198386 45 1 0 0.190856 9.913819 6.237838 46 1 0 -0.389493 6.452578 3.715192 47 1 0 -2.156705 6.498642 3.621133 48 1 0 -1.184097 7.378502 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832656 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654763 4.216151 4.778207 0.000000 5 N 5.378463 3.427792 5.617151 3.005366 0.000000 6 N 6.183170 4.702394 5.768819 3.121381 1.348293 7 N 7.488947 4.539800 5.745844 4.797326 2.185601 8 N 2.551584 5.223639 7.403764 2.809679 4.514966 9 N 9.329653 12.576978 13.252700 9.030313 10.427661 10 C 7.350909 5.169956 5.811388 4.230302 2.075077 11 C 6.306669 3.318793 5.600074 4.118774 1.344191 12 C 3.965681 2.910615 5.887942 2.415636 1.440378 13 C 3.993375 2.859263 4.867122 1.402851 2.493024 14 C 2.843004 3.063979 5.790595 2.436243 3.824204 15 C 3.753763 3.991424 5.469346 2.902188 5.033090 16 C 1.732902 4.200385 7.107851 2.962345 4.296558 17 C 1.712920 6.230980 9.481427 5.005276 5.942938 18 C 2.538949 6.268500 8.773741 4.115054 5.456194 19 C 8.173510 11.465291 12.342629 8.000892 9.421225 20 C 3.976223 7.543755 9.507667 4.791888 6.230380 21 C 4.690738 8.615625 10.867761 6.119027 7.231837 22 C 6.061743 9.834959 11.684934 6.998959 8.170450 23 C 6.750409 10.111245 11.286032 6.791763 8.238076 24 C 6.282669 9.220111 9.983571 5.626014 7.374782 25 C 4.970316 7.909935 9.023253 4.493807 6.325184 26 C 5.199222 2.365593 3.614185 2.346011 2.877618 27 C 6.351661 3.615239 2.342758 2.634352 3.660052 28 C 7.500380 4.068643 1.341868 4.015713 4.606812 29 C 7.731758 3.612035 2.345549 4.925011 4.941818 30 C 6.820831 2.344404 3.601030 4.776969 4.388182 31 C 5.519029 1.357241 4.053578 3.666246 3.354635 32 H 8.264938 6.219492 6.217038 4.910570 3.113062 33 H 6.230843 2.672156 5.813092 4.650972 2.126860 34 H 4.165304 4.757584 5.715419 0.970864 3.415605 35 H 2.839519 2.353316 6.087182 3.347200 4.019378 36 H 2.444967 7.120264 10.554793 6.062939 6.844420 37 H 4.413349 8.617943 11.381260 6.625847 7.456321 38 H 6.757347 10.687002 12.732288 8.021331 9.016922 39 H 7.105374 9.668283 9.838933 5.800281 7.709820 40 H 4.910269 7.307669 8.011585 3.629690 5.812628 41 H 6.505548 4.498513 2.585327 2.240093 3.916336 42 H 8.755665 4.498948 2.583950 5.964110 5.901730 43 H 7.252878 2.556211 4.497958 5.741225 5.043744 44 H 3.699664 2.319880 6.397019 3.345311 2.052568 45 H 3.617344 3.891601 6.706826 2.576926 2.053898 46 H 4.227844 4.804226 5.416269 2.555829 5.204299 47 H 3.541519 4.577818 6.406877 3.897636 5.934004 48 H 4.647218 3.726989 4.682563 3.260525 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829459 6.676374 0.000000 9 N 9.782981 11.997260 7.608337 0.000000 10 C 1.318605 1.356241 6.131503 10.833345 0.000000 11 C 2.202429 1.316531 5.757180 11.721515 2.080961 12 C 2.436013 3.585712 3.288414 9.918908 3.463417 13 C 3.210059 4.413993 2.959534 9.974451 4.227989 14 C 4.647661 5.820192 2.465140 10.012349 5.717898 15 C 5.698778 6.886925 3.135396 10.288337 6.730758 16 C 4.958183 6.459739 1.300751 8.866556 6.177233 17 C 6.433885 8.090467 2.300816 7.744267 7.690972 18 C 5.710584 7.604195 1.376174 6.844786 7.016979 19 C 8.855268 11.078814 6.466607 1.158954 9.960645 20 C 6.186068 8.270709 2.455429 5.378701 7.481505 21 C 7.164450 9.210831 3.726581 4.819530 8.417121 22 C 7.911319 10.037715 4.865508 3.500824 9.117712 23 C 7.799611 10.017780 5.071413 2.586640 8.976840 24 C 6.909274 9.159756 4.230094 3.503391 8.103212 25 C 6.047632 8.252018 2.851312 4.822610 7.313850 26 C 3.657736 4.167876 4.416630 11.330318 4.285451 27 C 4.038086 4.526801 5.178830 11.552567 4.491589 28 C 5.010339 4.954135 6.520975 12.879337 5.160710 29 C 5.603917 5.081532 7.184859 13.934197 5.624044 30 C 5.332519 4.753858 6.661155 13.758768 5.454131 31 C 4.410846 4.285664 5.338135 12.518348 4.806608 32 H 2.093596 2.144069 6.857728 10.847260 1.077169 33 H 3.225081 2.145468 6.092294 12.480902 3.138945 34 H 3.454142 5.367747 1.993139 8.157956 4.693499 35 H 5.072974 5.879988 3.315345 10.917314 6.017465 36 H 7.319900 8.950391 3.339854 7.701912 8.556350 37 H 7.536602 9.447263 4.069774 5.620789 8.769393 38 H 8.765249 10.843202 5.823344 3.479609 9.938150 39 H 7.111648 9.369601 4.865093 3.484921 8.239331 40 H 5.537587 7.720262 2.495055 5.635458 6.796239 41 H 3.975160 4.881327 4.934006 10.780682 4.541432 42 H 6.516874 5.768605 8.253555 14.943445 6.392969 43 H 6.087959 5.234856 7.413549 14.645052 6.117981 44 H 3.279278 3.905401 3.766892 10.645083 4.105478 45 H 2.600901 4.193049 2.688202 8.939049 3.801601 46 H 5.621109 7.058343 2.928450 9.534991 6.702690 47 H 6.657402 7.844357 3.442951 10.479425 7.722571 48 H 5.897771 6.796858 4.135536 11.231606 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429406 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862133 3.896598 2.549210 1.529014 0.000000 16 C 5.368090 2.891598 2.505244 1.499285 2.477731 17 C 7.059197 4.642853 4.775085 3.904005 4.685354 18 C 6.701583 4.261760 4.243124 3.657466 4.328561 19 C 10.729625 8.843116 8.893750 8.885364 9.193388 20 C 7.539964 5.241850 5.256239 4.914152 5.440394 21 C 8.506332 6.291261 6.504446 6.129377 6.731579 22 C 9.463065 7.367368 7.566686 7.320525 7.834372 23 C 9.560901 7.552838 7.595335 7.511090 7.870406 24 C 8.712937 6.706081 6.560919 6.562504 6.804717 25 C 7.668794 5.506968 5.307260 5.204427 5.504047 26 C 3.275498 2.526999 1.516899 2.515760 3.005631 27 C 3.988723 3.631446 2.524607 3.556883 3.573072 28 C 4.572020 4.768037 3.792937 4.697689 4.577408 29 C 4.599158 5.104596 4.333169 5.071150 5.083527 30 C 3.985562 4.385384 3.832051 4.404261 4.703196 31 C 3.273609 3.084381 2.547410 3.131200 3.707733 32 H 3.120547 4.448941 5.126395 6.639660 7.570828 33 H 1.077347 2.826904 3.682264 4.707021 5.885211 34 H 4.664424 2.621640 1.920089 2.500080 3.033658 35 H 4.646698 2.757424 2.158267 1.090012 2.154976 36 H 7.928217 5.585026 5.825553 4.937369 5.690461 37 H 8.664082 6.453100 6.799841 6.301045 7.018427 38 H 10.278456 8.231818 8.528967 8.252404 8.813452 39 H 9.030619 7.162894 6.898001 7.032279 7.137754 40 H 7.144045 5.016860 4.583606 4.572010 4.725298 41 H 4.483916 3.885451 2.719273 3.784175 3.663071 42 H 5.422499 6.151550 5.412470 6.114833 6.040422 43 H 4.452457 5.044188 4.676144 5.091804 5.453721 44 H 2.650110 1.086790 2.180974 2.666813 4.136518 45 H 3.277786 1.087552 2.157063 2.841497 4.207096 46 H 6.166502 4.169161 2.767307 2.156224 1.088145 47 H 6.754913 4.688518 3.499408 2.165260 1.088569 48 H 5.812574 4.236034 2.803510 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222856 1.367183 0.000000 19 C 7.717004 6.598906 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712555 3.018461 2.496353 3.709271 1.398292 22 C 5.963310 4.394555 3.763942 2.447043 2.416783 23 C 6.305996 5.195792 4.258155 1.427687 2.792065 24 C 5.520991 4.935166 3.752754 2.447906 2.416840 25 C 4.140478 3.757803 2.478377 3.711030 1.397696 26 C 3.835238 6.192390 5.727615 10.276213 6.743220 27 C 4.831427 7.193728 6.540895 10.560145 7.378073 28 C 6.074134 8.471128 7.884689 11.904875 8.754097 29 C 6.521386 8.909130 8.511754 12.921319 9.526843 30 C 5.825332 8.127937 7.909874 12.698396 9.050877 31 C 4.495998 6.775079 6.558807 11.439556 7.717103 32 H 7.044173 8.467701 7.696384 10.057600 7.993665 33 H 5.482366 7.202640 7.028132 11.452134 8.018992 34 H 2.496703 4.242068 3.231410 7.103538 3.825674 35 H 2.116861 4.256749 4.325282 9.776738 5.690559 36 H 3.480042 1.076064 2.205937 6.596159 2.931929 37 H 4.821544 2.724486 2.720697 4.572129 2.154556 38 H 6.850720 5.055119 4.635666 2.665218 3.396875 39 H 6.158576 5.872356 4.619221 2.667328 3.396754 40 H 3.755204 4.025709 2.674453 4.583195 2.142991 41 H 4.854061 7.113360 6.283603 9.830543 6.939759 42 H 7.578838 9.968895 9.583969 13.944743 10.595666 43 H 6.468632 8.673104 8.597231 13.567619 9.808977 44 H 3.048896 4.665137 4.601953 9.545411 5.747010 45 H 2.623891 3.922014 3.447478 7.860543 4.309525 46 H 2.745586 4.788892 4.146502 8.476623 5.019954 47 H 2.700001 4.528814 4.396399 9.376497 5.559565 48 H 3.427345 5.714983 5.377465 10.154049 6.478011 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012802 9.055362 9.014336 7.910031 6.698261 27 C 8.711454 9.628119 9.391615 8.171406 7.077081 28 C 10.088335 11.009999 10.756329 9.517828 8.443331 29 C 10.818286 11.837017 11.712190 10.533765 9.381820 30 C 10.271413 11.383846 11.419643 10.339513 9.106147 31 C 8.914049 10.045534 10.136024 9.105239 7.844584 32 H 8.885914 9.449580 9.194974 8.331305 7.694709 33 H 8.971419 10.023968 10.224366 9.401848 8.275088 34 H 5.160381 6.037559 5.860439 4.727869 3.549524 35 H 6.797836 8.060863 8.379134 7.515096 6.143207 36 H 2.914569 4.237204 5.264657 5.281298 4.286561 37 H 1.080912 2.127244 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150208 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138017 1.079759 41 H 8.296150 9.100757 8.731264 7.454486 6.457828 42 H 11.893324 12.903509 12.753141 11.555265 10.422600 43 H 10.977792 12.140554 12.261840 11.232110 9.968834 44 H 6.694177 7.868485 8.214015 7.466011 6.219038 45 H 5.285925 6.338322 6.570736 5.815747 4.650814 46 H 6.373858 7.347630 7.216237 6.058063 4.837806 47 H 6.757766 7.899566 8.039832 7.069702 5.768778 48 H 7.786306 8.873275 8.855684 7.735947 6.465864 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174611 5.174311 5.768807 6.330397 6.324675 33 H 3.350768 4.241799 4.665137 4.386011 3.517388 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032103 36 H 7.235592 8.262404 9.532882 9.935552 9.105933 37 H 8.310981 9.147226 10.505917 11.120070 10.450287 38 H 10.030620 10.650371 12.032938 12.827380 12.325768 39 H 8.136435 8.216054 9.514955 10.625596 10.571146 40 H 5.880777 6.139287 7.486882 8.480672 8.301466 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889589 4.185989 5.164013 5.224169 4.252794 45 H 3.444674 4.433483 5.669940 6.125341 5.452812 46 H 3.359560 3.615932 4.721668 5.487554 5.324588 47 H 3.997810 4.616199 5.527934 5.915379 5.449043 48 H 2.664454 3.042319 3.799657 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771034 0.000000 33 H 2.903770 4.150578 0.000000 34 H 4.417715 5.335159 5.210199 0.000000 35 H 2.797454 7.017048 4.408721 3.506188 0.000000 36 H 7.756726 9.312547 8.044140 5.277456 5.197335 37 H 9.075223 9.309982 9.029103 5.700720 6.818916 38 H 10.973206 10.250933 10.820542 7.063453 8.932392 39 H 9.408776 8.362708 9.784236 4.992081 8.045126 40 H 7.096792 7.194081 7.758428 2.737867 5.590514 41 H 3.357738 5.078004 4.935953 3.150641 4.414764 42 H 3.376615 7.020051 5.159091 6.903258 5.942123 43 H 2.128750 7.008713 3.760255 6.533407 4.522532 44 H 2.962872 5.150192 2.558225 3.528471 2.456102 45 H 4.131930 4.666077 3.717792 2.380884 3.252350 46 H 4.351807 7.433063 6.367175 2.574669 3.053681 47 H 4.501210 8.585468 6.689750 3.864968 2.512797 48 H 3.200024 7.614890 5.754178 3.670526 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.278074 0.000000 38 H 4.692965 2.452538 0.000000 39 H 6.294802 4.942074 4.287951 0.000000 40 H 4.757122 4.283379 4.941616 2.468954 0.000000 41 H 8.186654 8.843744 10.147001 7.394836 5.468571 42 H 10.990623 12.198451 13.898553 11.608658 9.502167 43 H 9.597993 11.071280 13.048341 11.517901 9.210450 44 H 5.527637 6.688089 8.668042 8.014591 5.811799 45 H 4.821218 5.458791 7.180157 6.350978 4.310191 46 H 5.805909 6.817165 8.371377 6.279002 3.955990 47 H 5.431158 6.953897 8.829533 7.477645 5.104274 48 H 6.719086 8.079155 9.864370 7.988332 5.618710 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644311 6.233624 4.705345 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380049 6.439951 6.187640 4.649091 4.322122 47 H 4.729271 6.819612 6.074929 4.773344 4.901186 48 H 3.322478 5.107257 4.707015 4.427714 4.772083 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703520 0.0656626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674204841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275918654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000027 -0.000027 0.000034 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2020 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1271 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000254 0.000001530 -0.000000023 2 9 0.000001279 0.000001687 0.000000686 3 9 0.000000322 0.000000362 0.000000204 4 8 -0.000000017 -0.000000260 0.000000079 5 7 0.000001383 -0.000000404 0.000000734 6 7 0.000001318 -0.000000794 0.000000918 7 7 0.000002523 -0.000000519 0.000001362 8 7 -0.000000668 0.000000239 -0.000000380 9 7 -0.000002520 -0.000003306 -0.000001213 10 6 0.000001927 -0.000001449 0.000000501 11 6 0.000001986 -0.000000306 0.000000953 12 6 0.000001102 0.000000154 0.000000356 13 6 0.000000207 0.000000616 0.000000215 14 6 0.000000073 0.000001142 -0.000000104 15 6 -0.000000797 0.000001323 -0.000000292 16 6 -0.000000330 0.000000572 0.000000033 17 6 -0.000000770 0.000000678 -0.000000279 18 6 -0.000000755 0.000000138 -0.000000679 19 6 -0.000002153 -0.000002715 -0.000001087 20 6 -0.000001125 -0.000000667 -0.000000433 21 6 -0.000001130 -0.000000921 -0.000000419 22 6 -0.000001316 -0.000001602 -0.000000836 23 6 -0.000001814 -0.000002086 -0.000000699 24 6 -0.000001873 -0.000001877 -0.000000680 25 6 -0.000001254 -0.000001277 -0.000000738 26 6 0.000000713 0.000000620 0.000000256 27 6 0.000000420 0.000000321 0.000000173 28 6 0.000000540 0.000000737 0.000000207 29 6 0.000001194 0.000001232 0.000000484 30 6 0.000001328 0.000001615 0.000000611 31 6 0.000000974 0.000001469 0.000000445 32 1 0.000002008 -0.000001843 0.000000967 33 1 0.000002202 0.000000649 0.000000997 34 1 -0.000000361 -0.000000300 -0.000000261 35 1 0.000000171 0.000001659 0.000000078 36 1 -0.000000691 0.000000700 -0.000000280 37 1 -0.000000965 -0.000000436 -0.000000456 38 1 -0.000001524 -0.000001701 -0.000000756 39 1 -0.000001991 -0.000002269 -0.000000914 40 1 -0.000001430 -0.000001035 -0.000000646 41 1 -0.000000033 -0.000000028 0.000000023 42 1 0.000001269 0.000001483 0.000000608 43 1 0.000001669 0.000002129 0.000000805 44 1 0.000001170 0.000000753 0.000000545 45 1 0.000000738 -0.000000152 0.000000301 46 1 -0.000001113 0.000000829 -0.000000529 47 1 -0.000001081 0.000001781 -0.000000515 48 1 -0.000000551 0.000001529 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000064 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 19 70 DE= 4.68D-11 DEPred=-3.54D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00229 0.00272 0.00352 0.00682 Eigenvalues --- 0.00852 0.01135 0.01334 0.01689 0.01739 Eigenvalues --- 0.01829 0.01869 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02429 Eigenvalues --- 0.02518 0.02628 0.02902 0.03746 0.04572 Eigenvalues --- 0.04904 0.05010 0.05366 0.05455 0.05594 Eigenvalues --- 0.05701 0.05989 0.06470 0.06735 0.07222 Eigenvalues --- 0.07556 0.08181 0.08286 0.09539 0.12784 Eigenvalues --- 0.14811 0.15573 0.15791 0.15921 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16083 0.16188 0.16722 0.17179 Eigenvalues --- 0.19089 0.19571 0.20897 0.22041 0.22175 Eigenvalues --- 0.22800 0.22872 0.23023 0.23783 0.24117 Eigenvalues --- 0.24387 0.24607 0.24875 0.24990 0.25005 Eigenvalues --- 0.25464 0.25621 0.25932 0.26137 0.27529 Eigenvalues --- 0.29571 0.29758 0.30410 0.30932 0.32236 Eigenvalues --- 0.33552 0.34466 0.34742 0.34990 0.35038 Eigenvalues --- 0.35108 0.35167 0.35406 0.35850 0.35952 Eigenvalues --- 0.35989 0.36018 0.36023 0.36038 0.36192 Eigenvalues --- 0.36457 0.36471 0.36534 0.37247 0.38324 Eigenvalues --- 0.39161 0.40917 0.41606 0.42553 0.42923 Eigenvalues --- 0.43426 0.44136 0.46126 0.46358 0.47120 Eigenvalues --- 0.47268 0.47610 0.47961 0.48013 0.48331 Eigenvalues --- 0.48824 0.50064 0.50859 0.52236 0.52863 Eigenvalues --- 0.53170 0.53710 0.54825 0.56055 0.60898 Eigenvalues --- 0.63927 0.69368 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.87011871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44781 0.55219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27471 0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 -0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 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 0.000040 0.000004 NO Predicted change in Energy=-3.358454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092281 6.695090 2 9 0 -1.721939 11.017716 3.033579 3 9 0 2.311669 9.208271 -0.085593 4 8 0 1.182232 8.320708 4.471585 5 7 0 1.081388 11.279527 4.988725 6 7 0 2.355808 11.068379 5.374944 7 7 0 2.181695 13.006227 4.224080 8 7 0 -0.474764 7.323557 6.509812 9 7 0 3.565063 4.010560 12.040691 10 6 0 2.971529 12.130613 4.894045 11 6 0 0.999575 12.431909 4.301578 12 6 0 0.044976 10.310215 5.235655 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252582 8.310142 4.388832 15 6 0 -1.247089 7.079953 3.480819 16 6 0 -1.420930 7.886517 5.817137 17 6 0 -2.169448 7.369957 8.065334 18 6 0 -0.874239 7.027264 7.792966 19 6 0 2.814066 4.523590 11.322376 20 6 0 0.071302 6.388394 8.713539 21 6 0 -0.192567 6.308591 10.084387 22 6 0 0.700482 5.696695 10.942108 23 6 0 1.887083 5.154657 10.438777 24 6 0 2.164390 5.234395 9.071838 25 6 0 1.261883 5.845965 8.221764 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217012 9.191702 1.985630 28 6 0 1.306603 9.651807 0.684943 29 6 0 0.400631 10.547857 0.149012 30 6 0 -0.631536 11.001411 0.958252 31 6 0 -0.717788 10.539234 2.255864 32 1 0 4.028153 12.282147 5.038532 33 1 0 0.071174 12.800431 3.897921 34 1 0 1.026354 7.880748 5.322887 35 1 0 -2.084114 8.960751 4.117928 36 1 0 -2.727441 7.222446 8.973517 37 1 0 -1.096426 6.741400 10.489463 38 1 0 0.491415 5.641126 12.000459 39 1 0 3.081917 4.815722 8.684660 40 1 0 1.469422 5.903016 7.163675 41 1 0 1.944183 8.496016 2.372367 42 1 0 0.507741 10.883006 -0.871664 43 1 0 -1.364380 11.708322 0.598537 44 1 0 -0.909870 10.827894 5.198378 45 1 0 0.190838 9.913828 6.237838 46 1 0 -0.389467 6.452572 3.715209 47 1 0 -2.156678 6.498625 3.621129 48 1 0 -1.184061 7.378485 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832637 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654755 4.216150 4.778208 0.000000 5 N 5.378428 3.427796 5.617152 3.005364 0.000000 6 N 6.183134 4.702401 5.768832 3.121384 1.348293 7 N 7.488912 4.539805 5.745838 4.797320 2.185601 8 N 2.551584 5.223643 7.403764 2.809682 4.514976 9 N 9.329651 12.576991 13.252697 9.030317 10.427691 10 C 7.350873 5.169963 5.811394 4.230300 2.075077 11 C 6.306636 3.318796 5.600063 4.118767 1.344191 12 C 3.965649 2.910615 5.887942 2.415636 1.440378 13 C 3.993363 2.859262 4.867123 1.402851 2.493024 14 C 2.843006 3.063978 5.790596 2.436244 3.824204 15 C 3.753782 3.991426 5.469350 2.902187 5.033091 16 C 1.732902 4.200382 7.107852 2.962345 4.296554 17 C 1.712920 6.230969 9.481425 5.005269 5.942911 18 C 2.538949 6.268498 8.773739 4.115050 5.456187 19 C 8.173508 11.465303 12.342625 8.000895 9.421252 20 C 3.976222 7.543757 9.507664 4.791886 6.230384 21 C 4.690739 8.615609 10.867743 6.119006 7.231800 22 C 6.061743 9.834949 11.684917 6.998943 8.170427 23 C 6.750407 10.111254 11.286028 6.791765 8.238097 24 C 6.282666 9.220137 9.983583 5.626036 7.374844 25 C 4.970314 7.909960 9.023266 4.493833 6.325244 26 C 5.199213 2.365593 3.614185 2.346011 2.877620 27 C 6.351657 3.615239 2.342758 2.634353 3.660053 28 C 7.500376 4.068643 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925012 4.941821 30 C 6.820821 2.344404 3.601030 4.776969 4.388186 31 C 5.519017 1.357241 4.053578 3.666246 3.354639 32 H 8.264901 6.219500 6.217049 4.910569 3.113062 33 H 6.230814 2.672155 5.813073 4.650963 2.126860 34 H 4.165295 4.757584 5.715418 0.970864 3.415609 35 H 2.839519 2.353314 6.087181 3.347200 4.019380 36 H 2.444969 7.120251 10.554791 6.062930 6.844388 37 H 4.413350 8.617909 11.381229 6.625809 7.456244 38 H 6.757349 10.686983 12.732263 8.021305 9.016876 39 H 7.105371 9.668323 9.838958 5.800321 7.709916 40 H 4.910264 7.307710 8.011615 3.629746 5.812731 41 H 6.505546 4.498513 2.585328 2.240094 3.916335 42 H 8.755660 4.498949 2.583950 5.964111 5.901734 43 H 7.252867 2.556210 4.497958 5.741225 5.043748 44 H 3.699629 2.319880 6.397018 3.345311 2.052568 45 H 3.617307 3.891601 6.706826 2.576925 2.053898 46 H 4.227858 4.804231 5.416281 2.555832 5.204301 47 H 3.541552 4.577815 6.406878 3.897638 5.934004 48 H 4.647238 3.726994 4.682561 3.260518 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676382 0.000000 9 N 9.783011 11.997297 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833380 0.000000 11 C 2.202429 1.316531 5.757189 11.721550 2.080961 12 C 2.436013 3.585712 3.288424 9.918931 3.463417 13 C 3.210063 4.413990 2.959538 9.974459 4.227989 14 C 4.647663 5.820191 2.465138 10.012346 5.717898 15 C 5.698782 6.886924 3.135383 10.288313 6.730759 16 C 4.958178 6.459734 1.300751 8.866555 6.177228 17 C 6.433853 8.090440 2.300817 7.744264 7.690941 18 C 5.710573 7.604188 1.376174 6.844785 7.016969 19 C 8.855293 11.078846 6.466606 1.158954 9.960675 20 C 6.186068 8.270714 2.455428 5.378700 7.481506 21 C 7.164402 9.210790 3.726577 4.819529 8.417072 22 C 7.911284 10.037687 4.865505 3.500823 9.117677 23 C 7.799629 10.017804 5.071412 2.586639 8.976862 24 C 6.909344 9.159827 4.230096 3.503391 8.103287 25 C 6.047699 8.252083 2.851315 4.822609 7.313919 26 C 3.657746 4.167874 4.416632 11.330324 4.285456 27 C 4.038097 4.526795 5.178831 11.552568 4.491593 28 C 5.010351 4.954131 6.520975 12.879338 5.160717 29 C 5.603930 5.081531 7.184859 13.934200 5.624053 30 C 5.332531 4.753861 6.661156 13.758776 5.454140 31 C 4.410856 4.285666 5.338138 12.518357 4.806615 32 H 2.093596 2.144069 6.857735 10.847296 1.077169 33 H 3.225082 2.145468 6.092304 12.480938 3.138945 34 H 3.454149 5.367748 1.993140 8.157960 4.693502 35 H 5.072977 5.879990 3.315346 10.917315 6.017467 36 H 7.319860 8.950357 3.339854 7.701908 8.556311 37 H 7.536509 9.447177 4.069766 5.620790 8.769297 38 H 8.765186 10.843147 5.823340 3.479609 9.938085 39 H 7.111763 9.369714 4.865098 3.484920 8.239453 40 H 5.537708 7.720373 2.495062 5.635459 6.796360 41 H 3.975168 4.881318 4.934006 10.780680 4.541432 42 H 6.516888 5.768604 8.253555 14.943448 6.392978 43 H 6.087971 5.234861 7.413551 14.645062 6.117992 44 H 3.279278 3.905402 3.766903 10.645109 4.105479 45 H 2.600898 4.193050 2.688215 8.939076 3.801600 46 H 5.621115 7.058344 2.928429 9.534957 6.702694 47 H 6.657405 7.844355 3.442940 10.479400 7.722572 48 H 5.897774 6.796855 4.135523 11.231578 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368086 2.891594 2.505243 1.499285 2.477731 17 C 7.059173 4.642831 4.775076 3.904005 4.685363 18 C 6.701578 4.261756 4.243121 3.657464 4.328556 19 C 10.729655 8.843137 8.893757 8.885361 9.193366 20 C 7.539970 5.241855 5.256239 4.914150 5.440382 21 C 8.506298 6.291234 6.504428 6.129371 6.731576 22 C 9.463045 7.367352 7.566674 7.320519 7.834365 23 C 9.560925 7.552856 7.595340 7.511087 7.870386 24 C 8.713001 6.706129 6.560943 6.562505 6.804687 25 C 7.668854 5.507018 5.307286 5.204428 5.504018 26 C 3.275492 2.526999 1.516899 2.515761 3.005633 27 C 3.988714 3.631446 2.524607 3.556884 3.573075 28 C 4.572011 4.768037 3.792937 4.697690 4.577412 29 C 4.599152 5.104596 4.333169 5.071150 5.083531 30 C 3.985559 4.385384 3.832051 4.404260 4.703199 31 C 3.273607 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826905 3.682258 4.707018 5.885207 34 H 4.664424 2.621645 1.920090 2.500078 3.033649 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928188 5.585001 5.825542 4.937371 5.690473 37 H 8.664007 6.453041 6.799805 6.301035 7.018433 38 H 10.278411 8.231785 8.528945 8.252396 8.813449 39 H 9.030717 7.162967 6.898040 7.032282 7.137715 40 H 7.144144 5.016943 4.583655 4.572015 4.725255 41 H 4.483905 3.885450 2.719273 3.784176 3.663074 42 H 5.422493 6.151551 5.412470 6.114833 6.040426 43 H 4.452457 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166501 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018464 2.496353 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520992 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276218 6.743220 27 C 4.831427 7.193724 6.540892 10.560146 7.378071 28 C 6.074134 8.471124 7.884687 11.904875 8.754095 29 C 6.521385 8.909125 8.511751 12.921321 9.526842 30 C 5.825330 8.127930 7.909871 12.698402 9.050877 31 C 4.495996 6.775070 6.558804 11.439564 7.717104 32 H 7.044167 8.467668 7.696372 10.057629 7.993664 33 H 5.482364 7.202622 7.028131 11.452165 8.019001 34 H 2.496701 4.242060 3.231405 7.103541 3.825672 35 H 2.116861 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724493 2.720695 4.572130 2.154555 38 H 6.850717 5.055122 4.635665 2.665218 3.396874 39 H 6.158579 5.872351 4.619221 2.667327 3.396753 40 H 3.755207 4.025702 2.674451 4.583195 2.142991 41 H 4.854062 7.113356 6.283600 9.830541 6.939756 42 H 7.578837 9.968890 9.583966 13.944745 10.595665 43 H 6.468630 8.673096 8.597228 13.567627 9.808978 44 H 3.048892 4.665116 4.601950 9.545434 5.747018 45 H 2.623885 3.921985 3.447472 7.860568 4.309532 46 H 2.745582 4.788895 4.146490 8.476591 5.019933 47 H 2.700004 4.528834 4.396400 9.376474 5.559558 48 H 3.427346 5.714992 5.377460 10.154023 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012784 9.055348 9.014339 7.910052 6.698282 27 C 8.711435 9.628104 9.391615 8.171423 7.077099 28 C 10.088318 11.009984 10.756329 9.517843 8.443347 29 C 10.818269 11.837003 11.712192 10.533782 9.381838 30 C 10.271397 11.383834 11.419647 10.339534 9.106166 31 C 8.914032 10.045523 10.136030 9.105261 7.844606 32 H 8.885859 9.449539 9.194995 8.331385 7.694781 33 H 8.971394 10.023955 10.224392 9.401908 8.275143 34 H 5.160362 6.037544 5.860441 4.727890 3.549550 35 H 6.797833 8.060861 8.379135 7.515101 6.143212 36 H 2.914575 4.237207 5.264653 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296131 9.100740 8.731261 7.454501 6.457844 42 H 11.893307 12.903495 12.753142 11.555281 10.422616 43 H 10.977777 12.140543 12.261846 11.232131 9.968855 44 H 6.694155 7.868474 8.214035 7.466057 6.219083 45 H 5.285894 6.338305 6.570757 5.815803 4.650872 46 H 6.373848 7.347613 7.216207 6.058021 4.837765 47 H 6.757777 7.899569 8.039813 7.069663 5.768740 48 H 7.786300 8.873264 8.855662 7.735916 6.465835 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174319 5.768818 6.330410 6.324688 33 H 3.350756 4.241783 4.665119 4.385995 3.517376 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936682 4.874414 4.944205 4.032101 36 H 7.235584 8.262399 9.532878 9.935547 9.105925 37 H 8.310947 9.147193 10.505885 11.120037 10.450254 38 H 10.030597 10.650347 12.032913 12.827356 12.325747 39 H 8.136470 8.216086 9.514984 10.625627 10.571180 40 H 5.880818 6.139325 7.486916 8.480705 8.301502 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615944 4.721681 5.487566 5.324598 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664454 3.042316 3.799657 4.217370 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417715 5.335163 5.210199 0.000000 35 H 2.797453 7.017050 4.408720 3.506187 0.000000 36 H 7.756717 9.312504 8.044118 5.277447 5.197338 37 H 9.075190 9.309878 9.029040 5.700686 6.818908 38 H 10.973185 10.250858 10.820507 7.063430 8.932388 39 H 9.408813 8.362840 9.784324 4.992118 8.045134 40 H 7.096831 7.194209 7.758516 2.737925 5.590522 41 H 3.357738 5.078008 4.935936 3.150640 4.414764 42 H 3.376615 7.020065 5.159074 6.903257 5.942121 43 H 2.128750 7.008727 3.760246 6.533407 4.522530 44 H 2.962871 5.150192 2.558229 3.528475 2.456104 45 H 4.131931 4.666075 3.717796 2.380890 3.252350 46 H 4.351814 7.433068 6.367172 2.574658 3.053682 47 H 4.501208 8.585470 6.689745 3.864963 2.512795 48 H 3.200027 7.614891 5.754172 3.670513 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278093 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843711 10.146975 7.394866 5.468608 42 H 10.990618 12.198420 13.898529 11.608687 9.502199 43 H 9.597984 11.071247 13.048320 11.517936 9.210485 44 H 5.527613 6.688036 8.668015 8.014658 5.811872 45 H 4.821185 5.458723 7.180121 6.351060 4.310286 46 H 5.805914 6.817165 8.371367 6.278951 3.955932 47 H 5.431183 6.953926 8.829546 7.477592 5.104212 48 H 6.719099 8.079158 9.864364 7.988292 5.618670 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380060 6.439963 6.187649 4.649092 4.322118 47 H 4.729274 6.819612 6.074926 4.773344 4.901184 48 H 3.322473 5.107260 4.707021 4.427716 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675523516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277237275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000010 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2612 29. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000308 0.000001425 -0.000000086 2 9 0.000001280 0.000001711 0.000000648 3 9 0.000000323 0.000000358 0.000000213 4 8 -0.000000118 -0.000000205 -0.000000018 5 7 0.000001601 -0.000000417 0.000000823 6 7 0.000001221 -0.000000979 0.000000552 7 7 0.000002528 -0.000000573 0.000001121 8 7 -0.000000680 0.000000200 -0.000000341 9 7 -0.000002434 -0.000003322 -0.000001155 10 6 0.000001861 -0.000001325 0.000000922 11 6 0.000002008 -0.000000138 0.000000980 12 6 0.000001047 0.000000281 0.000000440 13 6 0.000000324 0.000000402 0.000000179 14 6 -0.000000113 0.000001136 -0.000000091 15 6 -0.000000775 0.000001329 -0.000000351 16 6 -0.000000174 0.000000723 -0.000000017 17 6 -0.000000729 0.000000694 -0.000000240 18 6 -0.000000746 0.000000139 -0.000000661 19 6 -0.000002236 -0.000002709 -0.000001105 20 6 -0.000001152 -0.000000684 -0.000000482 21 6 -0.000001175 -0.000000914 -0.000000382 22 6 -0.000001357 -0.000001640 -0.000000758 23 6 -0.000001778 -0.000002084 -0.000000779 24 6 -0.000001747 -0.000001896 -0.000000634 25 6 -0.000001303 -0.000001221 -0.000000753 26 6 0.000000637 0.000000690 0.000000317 27 6 0.000000392 0.000000390 0.000000125 28 6 0.000000635 0.000000670 0.000000250 29 6 0.000001102 0.000001272 0.000000520 30 6 0.000001332 0.000001652 0.000000550 31 6 0.000001044 0.000001384 0.000000485 32 1 0.000001993 -0.000001844 0.000000941 33 1 0.000002192 0.000000578 0.000001031 34 1 -0.000000342 -0.000000320 -0.000000186 35 1 0.000000219 0.000001626 0.000000093 36 1 -0.000000706 0.000000735 -0.000000306 37 1 -0.000000969 -0.000000486 -0.000000464 38 1 -0.000001548 -0.000001708 -0.000000766 39 1 -0.000001998 -0.000002238 -0.000000931 40 1 -0.000001411 -0.000001012 -0.000000651 41 1 -0.000000024 -0.000000074 0.000000001 42 1 0.000001258 0.000001489 0.000000596 43 1 0.000001688 0.000002121 0.000000796 44 1 0.000001172 0.000000737 0.000000571 45 1 0.000000718 -0.000000120 0.000000329 46 1 -0.000001092 0.000000819 -0.000000516 47 1 -0.000001064 0.000001789 -0.000000511 48 1 -0.000000597 0.000001561 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000036 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= 2.86D-11 DEPred=-3.36D-11 R=-8.53D-01 Trust test=-8.53D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00183 0.00280 0.00353 0.00688 Eigenvalues --- 0.00854 0.01134 0.01331 0.01690 0.01741 Eigenvalues --- 0.01832 0.01871 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02428 Eigenvalues --- 0.02518 0.02629 0.02900 0.03749 0.04571 Eigenvalues --- 0.04938 0.05017 0.05369 0.05468 0.05593 Eigenvalues --- 0.05701 0.05987 0.06473 0.06740 0.07328 Eigenvalues --- 0.07596 0.08187 0.08329 0.09543 0.12784 Eigenvalues --- 0.14833 0.15603 0.15788 0.15922 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16082 0.16198 0.16734 0.17185 Eigenvalues --- 0.19089 0.19561 0.20863 0.22042 0.22210 Eigenvalues --- 0.22798 0.22903 0.23022 0.23780 0.24124 Eigenvalues --- 0.24390 0.24608 0.24876 0.24990 0.25005 Eigenvalues --- 0.25501 0.25638 0.25935 0.26127 0.27545 Eigenvalues --- 0.29612 0.29773 0.30413 0.30929 0.32246 Eigenvalues --- 0.33556 0.34472 0.34754 0.34991 0.35038 Eigenvalues --- 0.35110 0.35170 0.35408 0.35852 0.35952 Eigenvalues --- 0.35991 0.36018 0.36024 0.36040 0.36193 Eigenvalues --- 0.36461 0.36471 0.36540 0.37237 0.38371 Eigenvalues --- 0.39156 0.40978 0.41612 0.42505 0.42926 Eigenvalues --- 0.43463 0.44153 0.46125 0.46330 0.47128 Eigenvalues --- 0.47273 0.47605 0.47967 0.48004 0.48332 Eigenvalues --- 0.48823 0.50148 0.50824 0.52200 0.52835 Eigenvalues --- 0.53161 0.53716 0.54837 0.56064 0.60902 Eigenvalues --- 0.63979 0.69447 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-9.36193310D-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: 0.84694 0.15306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 -0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 -0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 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D97 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 0.00000 -0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 -0.00000 0.00000 -0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 -0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.661329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900735 8.092275 6.695089 2 9 0 -1.721938 11.017718 3.033580 3 9 0 2.311666 9.208268 -0.085594 4 8 0 1.182230 8.320705 4.471584 5 7 0 1.081392 11.279523 4.988726 6 7 0 2.355811 11.068372 5.374944 7 7 0 2.181703 13.006221 4.224082 8 7 0 -0.474765 7.323558 6.509812 9 7 0 3.565069 4.010571 12.040693 10 6 0 2.971535 12.130605 4.894045 11 6 0 0.999581 12.431906 4.301580 12 6 0 0.044977 10.310214 5.235655 13 6 0 0.064275 9.133269 4.230943 14 6 0 -1.252585 8.310143 4.388832 15 6 0 -1.247094 7.079955 3.480818 16 6 0 -1.420932 7.886517 5.817137 17 6 0 -2.169451 7.369951 8.065332 18 6 0 -0.874241 7.027262 7.792965 19 6 0 2.814070 4.523599 11.322377 20 6 0 0.071301 6.388395 8.713538 21 6 0 -0.192572 6.308582 10.084385 22 6 0 0.700478 5.696689 10.942107 23 6 0 1.887086 5.154663 10.438778 24 6 0 2.164397 5.234409 9.071840 25 6 0 1.261888 5.845976 8.221765 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217010 9.191700 1.985630 28 6 0 1.306601 9.651806 0.684943 29 6 0 0.400631 10.547858 0.149012 30 6 0 -0.631535 11.001412 0.958252 31 6 0 -0.717788 10.539236 2.255865 32 1 0 4.028159 12.282135 5.038533 33 1 0 0.071181 12.800431 3.897923 34 1 0 1.026352 7.880747 5.322886 35 1 0 -2.084116 8.960754 4.117930 36 1 0 -2.727445 7.222438 8.973515 37 1 0 -1.096436 6.741383 10.489460 38 1 0 0.491408 5.641113 12.000457 39 1 0 3.081928 4.815745 8.684663 40 1 0 1.469431 5.903034 7.163677 41 1 0 1.944180 8.496013 2.372366 42 1 0 0.507741 10.883006 -0.871663 43 1 0 -1.364378 11.708325 0.598539 44 1 0 -0.909868 10.827896 5.198378 45 1 0 0.190837 9.913827 6.237838 46 1 0 -0.389473 6.452573 3.715206 47 1 0 -2.156684 6.498629 3.621129 48 1 0 -1.184068 7.378488 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654756 4.216151 4.778207 0.000000 5 N 5.378434 3.427797 5.617152 3.005363 0.000000 6 N 6.183139 4.702402 5.768831 3.121382 1.348293 7 N 7.488920 4.539808 5.745837 4.797319 2.185601 8 N 2.551584 5.223643 7.403763 2.809681 4.514973 9 N 9.329651 12.576988 13.252694 9.030314 10.427682 10 C 7.350878 5.169965 5.811392 4.230298 2.075077 11 C 6.306643 3.318798 5.600062 4.118767 1.344191 12 C 3.965655 2.910616 5.887941 2.415636 1.440378 13 C 3.993365 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063978 5.790596 2.436244 3.824204 15 C 3.753779 3.991425 5.469350 2.902187 5.033091 16 C 1.732903 4.200383 7.107852 2.962344 4.296554 17 C 1.712920 6.230972 9.481425 5.005270 5.942915 18 C 2.538949 6.268499 8.773738 4.115050 5.456187 19 C 8.173508 11.465300 12.342623 8.000892 9.421243 20 C 3.976222 7.543757 9.507663 4.791885 6.230381 21 C 4.690739 8.615612 10.867744 6.119008 7.231804 22 C 6.061743 9.834951 11.684918 6.998944 8.170428 23 C 6.750407 10.111253 11.286026 6.791763 8.238090 24 C 6.282667 9.220133 9.983579 5.626031 7.374830 25 C 4.970315 7.909956 9.023262 4.493828 6.325232 26 C 5.199215 2.365593 3.614185 2.346011 2.877620 27 C 6.351658 3.615239 2.342758 2.634352 3.660052 28 C 7.500378 4.068644 1.341868 4.015713 4.606813 29 C 7.731754 3.612035 2.345549 4.925011 4.941821 30 C 6.820824 2.344404 3.601030 4.776969 4.388187 31 C 5.519020 1.357241 4.053578 3.666246 3.354639 32 H 8.264907 6.219502 6.217047 4.910568 3.113062 33 H 6.230823 2.672158 5.813072 4.650963 2.126861 34 H 4.165296 4.757584 5.715418 0.970864 3.415607 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444969 7.120255 10.554791 6.062931 6.844394 37 H 4.413350 8.617915 11.381233 6.625814 7.456254 38 H 6.757348 10.686986 12.732264 8.021307 9.016880 39 H 7.105372 9.668316 9.838951 5.800313 7.709898 40 H 4.910265 7.307704 8.011608 3.629736 5.812712 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901733 43 H 7.252871 2.556211 4.497958 5.741225 5.043749 44 H 3.699637 2.319879 6.397017 3.345311 2.052568 45 H 3.617312 3.891601 6.706826 2.576926 2.053898 46 H 4.227855 4.804230 5.416280 2.555832 5.204300 47 H 3.541547 4.577815 6.406879 3.897638 5.934004 48 H 4.647235 3.726992 4.682561 3.260520 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676379 0.000000 9 N 9.782999 11.997284 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833365 0.000000 11 C 2.202429 1.316532 5.757187 11.721539 2.080961 12 C 2.436013 3.585712 3.288422 9.918926 3.463417 13 C 3.210062 4.413990 2.959537 9.974456 4.227989 14 C 4.647662 5.820191 2.465138 10.012346 5.717898 15 C 5.698781 6.886924 3.135385 10.288317 6.730758 16 C 4.958177 6.459735 1.300751 8.866555 6.177228 17 C 6.433856 8.090445 2.300817 7.744264 7.690944 18 C 5.710572 7.604188 1.376174 6.844785 7.016967 19 C 8.855282 11.078834 6.466606 1.158954 9.960662 20 C 6.186064 8.270710 2.455429 5.378700 7.481501 21 C 7.164405 9.210793 3.726578 4.819529 8.417075 22 C 7.911284 10.037687 4.865505 3.500823 9.117677 23 C 7.799620 10.017795 5.071412 2.586639 8.976852 24 C 6.909327 9.159810 4.230096 3.503391 8.103268 25 C 6.047684 8.252069 2.851315 4.822609 7.313903 26 C 3.657746 4.167875 4.416631 11.330321 4.285456 27 C 4.038096 4.526795 5.178830 11.552565 4.491592 28 C 5.010350 4.954130 6.520974 12.879334 5.160716 29 C 5.603930 5.081531 7.184859 13.934197 5.624053 30 C 5.332531 4.753863 6.661156 13.758773 5.454141 31 C 4.410856 4.285668 5.338137 12.518354 4.806616 32 H 2.093596 2.144069 6.857731 10.847280 1.077169 33 H 3.225082 2.145468 6.092303 12.480929 3.138945 34 H 3.454147 5.367746 1.993139 8.157957 4.693500 35 H 5.072976 5.879990 3.315346 10.917315 6.017468 36 H 7.319864 8.950363 3.339854 7.701908 8.556316 37 H 7.536519 9.447188 4.069767 5.620789 8.769308 38 H 8.765190 10.843151 5.823341 3.479608 9.938089 39 H 7.111739 9.369690 4.865097 3.484920 8.239426 40 H 5.537685 7.720351 2.495061 5.635458 6.796336 41 H 3.975167 4.881316 4.934005 10.780678 4.541430 42 H 6.516887 5.768605 8.253554 14.943445 6.392978 43 H 6.087971 5.234863 7.413551 14.645059 6.117993 44 H 3.279278 3.905402 3.766903 10.645104 4.105479 45 H 2.600898 4.193050 2.688212 8.939071 3.801600 46 H 5.621113 7.058343 2.928432 9.534962 6.702692 47 H 6.657404 7.844356 3.442942 10.479406 7.722571 48 H 5.897774 6.796856 4.135525 11.231583 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059178 4.642835 4.775078 3.904005 4.685361 18 C 6.701579 4.261757 4.243121 3.657465 4.328557 19 C 10.729646 8.843132 8.893754 8.885361 9.193370 20 C 7.539968 5.241854 5.256239 4.914150 5.440384 21 C 8.506302 6.291238 6.504430 6.129372 6.731577 22 C 9.463045 7.367354 7.566675 7.320520 7.834366 23 C 9.560918 7.552852 7.595338 7.511087 7.870390 24 C 8.712987 6.706121 6.560938 6.562505 6.804692 25 C 7.668842 5.507009 5.307281 5.204428 5.504024 26 C 3.275493 2.526999 1.516899 2.515761 3.005633 27 C 3.988713 3.631446 2.524607 3.556884 3.573075 28 C 4.572010 4.768037 3.792937 4.697690 4.577411 29 C 4.599152 5.104596 4.333169 5.071150 5.083530 30 C 3.985560 4.385384 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126397 6.639661 7.570829 33 H 1.077347 2.826905 3.682258 4.707019 5.885207 34 H 4.664423 2.621644 1.920090 2.500078 3.033651 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928195 5.585006 5.825544 4.937371 5.690471 37 H 8.664018 6.453050 6.799810 6.301036 7.018433 38 H 10.278416 8.231789 8.528947 8.252397 8.813450 39 H 9.030697 7.162955 6.898033 7.032281 7.137722 40 H 7.144126 5.016929 4.583646 4.572014 4.725262 41 H 4.483904 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151550 5.412470 6.114833 6.040425 43 H 4.452459 5.044189 4.676144 5.091803 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207093 46 H 6.166501 4.169162 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018464 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276215 6.743219 27 C 4.831428 7.193724 6.540892 10.560143 7.378070 28 C 6.074134 8.471125 7.884686 11.904872 8.754094 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825331 8.127933 7.909872 12.698399 9.050877 31 C 4.495997 6.775073 6.558804 11.439561 7.717104 32 H 7.044167 8.467671 7.696370 10.057614 7.993658 33 H 5.482366 7.202628 7.028133 11.452157 8.019000 34 H 2.496701 4.242061 3.231405 7.103539 3.825671 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158579 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674451 4.583195 2.142991 41 H 4.854062 7.113356 6.283599 9.830538 6.939755 42 H 7.578838 9.968892 9.583966 13.944742 10.595664 43 H 6.468631 8.673099 8.597229 13.567624 9.808978 44 H 3.048895 4.665122 4.601953 9.545430 5.747018 45 H 2.623885 3.921989 3.447472 7.860562 4.309530 46 H 2.745582 4.788894 4.146491 8.476596 5.019936 47 H 2.700004 4.528831 4.396400 9.376479 5.559560 48 H 3.427346 5.714991 5.377460 10.154027 6.478000 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055349 9.014337 7.910048 6.698278 27 C 8.711437 9.628105 9.391613 8.171418 7.077095 28 C 10.088319 11.009984 10.756327 9.517839 8.443343 29 C 10.818271 11.837004 11.712190 10.533778 9.381834 30 C 10.271400 11.383836 11.419645 10.339530 9.106163 31 C 8.914035 10.045524 10.136028 9.105257 7.844602 32 H 8.885862 9.449538 9.194983 8.331364 7.694763 33 H 8.971398 10.023956 10.224386 9.401896 8.275133 34 H 5.160364 6.037545 5.860439 4.727886 3.549545 35 H 6.797833 8.060861 8.379134 7.515100 6.143211 36 H 2.914574 4.237207 5.264654 5.281291 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296132 9.100740 8.731259 7.454496 6.457839 42 H 11.893309 12.903496 12.753140 11.555276 10.422612 43 H 10.977779 12.140544 12.261844 11.232127 9.968851 44 H 6.694160 7.868477 8.214032 7.466050 6.219077 45 H 5.285898 6.338307 6.570753 5.815793 4.650863 46 H 6.373849 7.347616 7.216212 6.058028 4.837772 47 H 6.757776 7.899570 8.039817 7.069671 5.768748 48 H 7.786301 8.873266 8.855666 7.735921 6.465839 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174318 5.768817 6.330410 6.324689 33 H 3.350756 4.241783 4.665119 4.385995 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032102 36 H 7.235586 8.262400 9.532879 9.935549 9.105928 37 H 8.310952 9.147197 10.505889 11.120042 10.450259 38 H 10.030600 10.650349 12.032916 12.827359 12.325749 39 H 8.136463 8.216079 9.514977 10.625620 10.571173 40 H 5.880811 6.139317 7.486909 8.480699 8.301495 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721679 5.487564 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417715 5.335160 5.210198 0.000000 35 H 2.797453 7.017050 4.408722 3.506187 0.000000 36 H 7.756719 9.312509 8.044125 5.277447 5.197338 37 H 9.075195 9.309889 9.029051 5.700690 6.818909 38 H 10.973187 10.250862 10.820512 7.063432 8.932389 39 H 9.408806 8.362811 9.784308 4.992111 8.045132 40 H 7.096825 7.194182 7.758501 2.737915 5.590521 41 H 3.357738 5.078006 4.935936 3.150640 4.414765 42 H 3.376615 7.020065 5.159074 6.903257 5.942122 43 H 2.128750 7.008728 3.760248 6.533407 4.522531 44 H 2.962871 5.150192 2.558229 3.528475 2.456103 45 H 4.131930 4.666075 3.717796 2.380890 3.252348 46 H 4.351813 7.433066 6.367172 2.574660 3.053682 47 H 4.501208 8.585469 6.689746 3.864964 2.512795 48 H 3.200026 7.614891 5.754173 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843715 10.146977 7.394859 5.468600 42 H 10.990620 12.198424 13.898532 11.608680 9.502193 43 H 9.597987 11.071253 13.048323 11.517929 9.210479 44 H 5.527620 6.688046 8.668020 8.014647 5.811861 45 H 4.821190 5.458733 7.180125 6.351046 4.310271 46 H 5.805912 6.817165 8.371368 6.278960 3.955942 47 H 5.431179 6.953923 8.829545 7.477602 5.104224 48 H 6.719097 8.079158 9.864365 7.988299 5.618677 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439961 6.187647 4.649092 4.322118 47 H 4.729274 6.819612 6.074926 4.773345 4.901184 48 H 3.322474 5.107259 4.707020 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676031376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277745142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000261 0.000001428 -0.000000116 2 9 0.000001326 0.000001698 0.000000617 3 9 0.000000365 0.000000341 0.000000179 4 8 -0.000000114 -0.000000208 -0.000000033 5 7 0.000001522 -0.000000317 0.000000721 6 7 0.000001285 -0.000001007 0.000000637 7 7 0.000002428 -0.000000653 0.000001107 8 7 -0.000000703 0.000000154 -0.000000245 9 7 -0.000002417 -0.000003354 -0.000001136 10 6 0.000001920 -0.000001267 0.000000907 11 6 0.000001999 -0.000000097 0.000000985 12 6 0.000000963 0.000000240 0.000000431 13 6 0.000000311 0.000000443 0.000000154 14 6 -0.000000107 0.000001122 -0.000000081 15 6 -0.000000761 0.000001327 -0.000000358 16 6 -0.000000278 0.000000823 -0.000000153 17 6 -0.000000588 0.000000676 -0.000000264 18 6 -0.000000747 0.000000060 -0.000000448 19 6 -0.000002018 -0.000002844 -0.000000898 20 6 -0.000001154 -0.000000668 -0.000000507 21 6 -0.000001194 -0.000000849 -0.000000579 22 6 -0.000001565 -0.000001515 -0.000000691 23 6 -0.000001818 -0.000002053 -0.000000851 24 6 -0.000001756 -0.000001872 -0.000000907 25 6 -0.000001446 -0.000001178 -0.000000690 26 6 0.000000590 0.000000736 0.000000271 27 6 0.000000358 0.000000410 0.000000169 28 6 0.000000611 0.000000683 0.000000268 29 6 0.000001084 0.000001286 0.000000516 30 6 0.000001318 0.000001636 0.000000617 31 6 0.000001071 0.000001350 0.000000487 32 1 0.000001992 -0.000001848 0.000000944 33 1 0.000002277 0.000000536 0.000001068 34 1 -0.000000338 -0.000000334 -0.000000164 35 1 0.000000235 0.000001615 0.000000110 36 1 -0.000000688 0.000000741 -0.000000330 37 1 -0.000000938 -0.000000485 -0.000000451 38 1 -0.000001533 -0.000001706 -0.000000695 39 1 -0.000001957 -0.000002288 -0.000000929 40 1 -0.000001401 -0.000001042 -0.000000642 41 1 -0.000000012 -0.000000080 0.000000000 42 1 0.000001258 0.000001490 0.000000588 43 1 0.000001691 0.000002112 0.000000794 44 1 0.000001226 0.000000716 0.000000574 45 1 0.000000731 -0.000000116 0.000000344 46 1 -0.000001096 0.000000817 -0.000000520 47 1 -0.000001073 0.000001781 -0.000000510 48 1 -0.000000597 0.000001558 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000001113 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 0.000000029 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= -1.18D-11 DEPred=-1.66D-12 R= 7.12D+00 Trust test= 7.12D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00202 0.00277 0.00347 0.00686 Eigenvalues --- 0.00856 0.01135 0.01335 0.01690 0.01734 Eigenvalues --- 0.01829 0.01870 0.01935 0.02113 0.02124 Eigenvalues --- 0.02182 0.02192 0.02220 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02428 Eigenvalues --- 0.02518 0.02629 0.02901 0.03746 0.04572 Eigenvalues --- 0.04892 0.05008 0.05368 0.05454 0.05593 Eigenvalues --- 0.05701 0.05991 0.06467 0.06734 0.07235 Eigenvalues --- 0.07565 0.08179 0.08302 0.09541 0.12784 Eigenvalues --- 0.14775 0.15586 0.15783 0.15922 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16083 0.16191 0.16724 0.17188 Eigenvalues --- 0.19082 0.19569 0.20884 0.22039 0.22169 Eigenvalues --- 0.22797 0.22881 0.23029 0.23779 0.24127 Eigenvalues --- 0.24387 0.24608 0.24869 0.24990 0.25005 Eigenvalues --- 0.25460 0.25627 0.25933 0.26139 0.27527 Eigenvalues --- 0.29579 0.29771 0.30442 0.30931 0.32247 Eigenvalues --- 0.33569 0.34482 0.34749 0.34992 0.35038 Eigenvalues --- 0.35109 0.35172 0.35406 0.35851 0.35952 Eigenvalues --- 0.35990 0.36019 0.36024 0.36038 0.36194 Eigenvalues --- 0.36465 0.36471 0.36541 0.37236 0.38366 Eigenvalues --- 0.39161 0.40963 0.41631 0.42510 0.42922 Eigenvalues --- 0.43429 0.44129 0.46121 0.46292 0.47112 Eigenvalues --- 0.47271 0.47606 0.47968 0.48011 0.48331 Eigenvalues --- 0.48821 0.50109 0.50804 0.52177 0.52827 Eigenvalues --- 0.53143 0.53715 0.54837 0.56045 0.60882 Eigenvalues --- 0.63966 0.69411 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.08032212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62799817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20417 -0.00000 0.00000 0.00001 0.00001 1.20418 D6 -0.89368 0.00000 0.00000 0.00001 0.00001 -0.89368 D7 -2.97417 -0.00000 0.00000 0.00001 0.00001 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.656677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900719 8.092300 6.695095 2 9 0 -1.721950 11.017700 3.033568 3 9 0 2.311691 9.208289 -0.085581 4 8 0 1.182238 8.320720 4.471592 5 7 0 1.081369 11.279537 4.988730 6 7 0 2.355787 11.068402 5.374961 7 7 0 2.181669 13.006243 4.224086 8 7 0 -0.474761 7.323548 6.509807 9 7 0 3.565051 4.010525 12.040681 10 6 0 2.971504 12.130639 4.894061 11 6 0 0.999552 12.431916 4.301577 12 6 0 0.044962 10.310219 5.235654 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252577 8.310134 4.388828 15 6 0 -1.247068 7.079943 3.480820 16 6 0 -1.420926 7.886514 5.817135 17 6 0 -2.169435 7.369977 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814057 4.523563 11.322368 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192532 6.308649 10.084394 22 6 0 0.700513 5.696744 10.942114 23 6 0 1.887079 5.154639 10.438771 24 6 0 2.164355 5.234319 9.071822 25 6 0 1.261852 5.845898 8.221750 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217023 9.191712 1.985636 28 6 0 1.306617 9.651817 0.684949 29 6 0 0.400639 10.547858 0.149012 30 6 0 -0.631536 11.001403 0.958246 31 6 0 -0.717791 10.539227 2.255859 32 1 0 4.028126 12.282181 5.038557 33 1 0 0.071152 12.800429 3.897910 34 1 0 1.026359 7.880756 5.322891 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727425 7.222473 8.973526 37 1 0 -1.096360 6.741514 10.489477 38 1 0 0.491472 5.641222 12.000472 39 1 0 3.081854 4.815594 8.684635 40 1 0 1.469367 5.902905 7.163653 41 1 0 1.944198 8.496034 2.372378 42 1 0 0.507752 10.883006 -0.871663 43 1 0 -1.364385 11.708306 0.598527 44 1 0 -0.909888 10.827891 5.198370 45 1 0 0.190820 9.913834 6.237838 46 1 0 -0.389445 6.452568 3.715218 47 1 0 -2.156655 6.498610 3.621124 48 1 0 -1.184033 7.378471 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378400 3.427800 5.617152 3.005363 0.000000 6 N 6.183105 4.702407 5.768837 3.121385 1.348293 7 N 7.488884 4.539810 5.745832 4.797317 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514983 9 N 9.329650 12.577002 13.252694 9.030320 10.427715 10 C 7.350844 5.169969 5.811395 4.230299 2.075077 11 C 6.306609 3.318799 5.600057 4.118764 1.344191 12 C 3.965624 2.910617 5.887941 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790598 2.436244 3.824204 15 C 3.753798 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200380 7.107853 2.962344 4.296550 17 C 1.712920 6.230959 9.481424 5.005262 5.942888 18 C 2.538949 6.268495 8.773736 4.115046 5.456180 19 C 8.173506 11.465312 12.342623 8.000898 9.421273 20 C 3.976222 7.543759 9.507661 4.791884 6.230386 21 C 4.690739 8.615593 10.867725 6.118984 7.231760 22 C 6.061743 9.834938 11.684901 6.998926 8.170399 23 C 6.750405 10.111262 11.286026 6.791767 8.238113 24 C 6.282664 9.220162 9.983596 5.626059 7.374902 25 C 4.970311 7.909984 9.023280 4.493859 6.325301 26 C 5.199206 2.365593 3.614185 2.346011 2.877622 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341867 4.015714 4.606814 29 C 7.731748 3.612035 2.345548 4.925012 4.941823 30 C 6.820814 2.344404 3.601030 4.776970 4.388189 31 C 5.519008 1.357241 4.053578 3.666246 3.354642 32 H 8.264872 6.219507 6.217053 4.910570 3.113062 33 H 6.230790 2.672157 5.813061 4.650958 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087182 3.347201 4.019381 36 H 2.444970 7.120241 10.554790 6.062922 6.844361 37 H 4.413351 8.617872 11.381197 6.625771 7.456164 38 H 6.757350 10.686961 12.732237 8.021278 9.016824 39 H 7.105368 9.668362 9.838985 5.800360 7.710008 40 H 4.910259 7.307752 8.011646 3.629802 5.812832 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901735 43 H 7.252859 2.556210 4.497958 5.741225 5.043752 44 H 3.699602 2.319880 6.397016 3.345311 2.052568 45 H 3.617276 3.891601 6.706826 2.576926 2.053897 46 H 4.227870 4.804233 5.416291 2.555833 5.204302 47 H 3.541578 4.577812 6.406882 3.897639 5.934005 48 H 4.647253 3.726996 4.682562 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676389 0.000000 9 N 9.783036 11.997327 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833408 0.000000 11 C 2.202429 1.316532 5.757196 11.721577 2.080961 12 C 2.436013 3.585712 3.288432 9.918950 3.463417 13 C 3.210065 4.413989 2.959541 9.974466 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135373 10.288296 6.730760 16 C 4.958174 6.459731 1.300751 8.866554 6.177224 17 C 6.433826 8.090416 2.300817 7.744262 7.690914 18 C 5.710563 7.604181 1.376174 6.844784 7.016959 19 C 8.855314 11.078871 6.466605 1.158954 9.960699 20 C 6.186067 8.270716 2.455428 5.378699 7.481505 21 C 7.164352 9.210744 3.726573 4.819529 8.417021 22 C 7.911248 10.037654 4.865502 3.500823 9.117639 23 C 7.799645 10.017823 5.071412 2.586639 8.976879 24 C 6.909411 9.159894 4.230099 3.503390 8.103358 25 C 6.047764 8.252147 2.851320 4.822609 7.313986 26 C 3.657751 4.167874 4.416634 11.330329 4.285459 27 C 4.038102 4.526792 5.178831 11.552570 4.491595 28 C 5.010357 4.954127 6.520975 12.879338 5.160720 29 C 5.603936 5.081530 7.184860 13.934203 5.624058 30 C 5.332537 4.753863 6.661158 13.758782 5.454146 31 C 4.410862 4.285669 5.338139 12.518364 4.806620 32 H 2.093596 2.144069 6.857740 10.847326 1.077169 33 H 3.225082 2.145468 6.092311 12.480964 3.138945 34 H 3.454154 5.367749 1.993141 8.157963 4.693505 35 H 5.072979 5.879991 3.315347 10.917317 6.017469 36 H 7.319828 8.950328 3.339854 7.701902 8.556279 37 H 7.536416 9.447086 4.069758 5.620791 8.769200 38 H 8.765122 10.843085 5.823335 3.479609 9.938016 39 H 7.111873 9.369822 4.865103 3.484919 8.239570 40 H 5.537827 7.720482 2.495070 5.635459 6.796480 41 H 3.975171 4.881312 4.934005 10.780679 4.541431 42 H 6.516894 5.768604 8.253555 14.943450 6.392983 43 H 6.087977 5.234865 7.413553 14.645070 6.117999 44 H 3.279277 3.905403 3.766912 10.645129 4.105479 45 H 2.600897 4.193050 2.688224 8.939098 3.801600 46 H 5.621118 7.058345 2.928414 9.534933 6.702696 47 H 6.657407 7.844355 3.442932 10.479381 7.722573 48 H 5.897776 6.796855 4.135514 11.231559 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059152 4.642812 4.775068 3.904006 4.685371 18 C 6.701573 4.261751 4.243118 3.657463 4.328554 19 C 10.729678 8.843154 8.893763 8.885359 9.193350 20 C 7.539974 5.241859 5.256239 4.914148 5.440375 21 C 8.506259 6.291204 6.504409 6.129364 6.731578 22 C 9.463018 7.367333 7.566659 7.320514 7.834362 23 C 9.560943 7.552869 7.595344 7.511085 7.870372 24 C 8.713060 6.706175 6.560966 6.562507 6.804663 25 C 7.668911 5.507064 5.307311 5.204431 5.503995 26 C 3.275490 2.527000 1.516899 2.515761 3.005635 27 C 3.988708 3.631445 2.524608 3.556885 3.573078 28 C 4.572005 4.768037 3.792937 4.697691 4.577416 29 C 4.599148 5.104596 4.333169 5.071151 5.083534 30 C 3.985559 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448940 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664425 2.621649 1.920091 2.500077 3.033644 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928163 5.584980 5.825534 4.937372 5.690483 37 H 8.663927 6.452979 6.799767 6.301023 7.018442 38 H 10.278359 8.231748 8.528921 8.252389 8.813451 39 H 9.030811 7.163037 6.898079 7.032287 7.137684 40 H 7.144243 5.017024 4.583704 4.572022 4.725219 41 H 4.483898 3.885449 2.719273 3.784178 3.663078 42 H 5.422490 6.151550 5.412470 6.114834 6.040430 43 H 4.452459 5.044189 4.676144 5.091803 5.453726 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378069 28 C 6.074134 8.471121 7.884684 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921324 9.526840 30 C 5.825330 8.127925 7.909869 12.698407 9.050877 31 C 4.495995 6.775064 6.558801 11.439570 7.717104 32 H 7.044163 8.467640 7.696361 10.057654 7.993662 33 H 5.482361 7.202604 7.028128 11.452188 8.019006 34 H 2.496700 4.242053 3.231401 7.103544 3.825670 35 H 2.116862 4.256751 4.325283 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619221 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830539 6.939753 42 H 7.578837 9.968887 9.583964 13.944746 10.595663 43 H 6.468629 8.673090 8.597226 13.567633 9.808979 44 H 3.048890 4.665099 4.601948 9.545453 5.747023 45 H 2.623879 3.921961 3.447465 7.860588 4.309536 46 H 2.745580 4.788900 4.146483 8.476568 5.019920 47 H 2.700007 4.528851 4.396402 9.376457 5.559553 48 H 3.427346 5.715000 5.377456 10.154006 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012765 9.055334 9.014342 7.910073 6.698304 27 C 8.711416 9.628088 9.391615 8.171440 7.077118 28 C 10.088299 11.009968 10.756328 9.517859 8.443364 29 C 10.818251 11.836988 11.712193 10.533800 9.381856 30 C 10.271380 11.383821 11.419651 10.339554 9.106187 31 C 8.914015 10.045509 10.136035 9.105283 7.844628 32 H 8.885803 9.449495 9.195012 8.331460 7.694850 33 H 8.971361 10.023934 10.224410 9.401962 8.275196 34 H 5.160342 6.037529 5.860442 4.727912 3.549576 35 H 6.797828 8.060857 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296111 9.100723 8.731259 7.454516 6.457861 42 H 11.893289 12.903480 12.753143 11.555298 10.422633 43 H 10.977760 12.140530 12.261850 11.232153 9.968876 44 H 6.694130 7.868459 8.214050 7.466100 6.219127 45 H 5.285860 6.338284 6.570774 5.815855 4.650927 46 H 6.373844 7.347605 7.216186 6.057989 4.837733 47 H 6.757790 7.899576 8.039798 7.069630 5.768707 48 H 7.786299 8.873259 8.855646 7.735892 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174323 5.768823 6.330417 6.324696 33 H 3.350749 4.241774 4.665109 4.385985 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235578 8.262396 9.532875 9.935543 9.105920 37 H 8.310911 9.147159 10.505852 11.120004 10.450219 38 H 10.030573 10.650322 12.032888 12.827332 12.325723 39 H 8.136506 8.216118 9.515015 10.625659 10.571215 40 H 5.880861 6.139364 7.486951 8.480741 8.301539 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359574 3.615952 4.721689 5.487574 5.324604 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664454 3.042316 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017052 4.408720 3.506186 0.000000 36 H 7.756710 9.312469 8.044098 5.277439 5.197339 37 H 9.075154 9.309773 9.028970 5.700651 6.818897 38 H 10.973161 10.250781 10.820464 7.063406 8.932383 39 H 9.408850 8.362968 9.784409 4.992154 8.045142 40 H 7.096872 7.194334 7.758603 2.737984 5.590532 41 H 3.357738 5.078009 4.935926 3.150639 4.414765 42 H 3.376615 7.020073 5.159065 6.903257 5.942121 43 H 2.128750 7.008735 3.760242 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528479 2.456104 45 H 4.131931 4.666075 3.717797 2.380894 3.252349 46 H 4.351819 7.433071 6.367171 2.574652 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512793 48 H 3.200029 7.614892 5.754170 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843678 10.146949 7.394896 5.468647 42 H 10.990615 12.198387 13.898505 11.608718 9.502232 43 H 9.597978 11.071213 13.048298 11.517972 9.210522 44 H 5.527593 6.687979 8.667984 8.014722 5.811943 45 H 4.821158 5.458652 7.180081 6.351137 4.310379 46 H 5.805921 6.817170 8.371364 6.278910 3.955883 47 H 5.431203 6.953956 8.829562 7.477544 5.104156 48 H 6.719109 8.079162 9.864362 7.988262 5.618639 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380069 6.439971 6.187654 4.649092 4.322116 47 H 4.729278 6.819613 6.074925 4.773343 4.901182 48 H 3.322472 5.107263 4.707025 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676082264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277796008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000019 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3267. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1214 316. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000275 0.000001396 -0.000000114 2 9 0.000001339 0.000001694 0.000000605 3 9 0.000000418 0.000000318 0.000000141 4 8 -0.000000091 -0.000000193 -0.000000067 5 7 0.000001526 -0.000000228 0.000000704 6 7 0.000001299 -0.000001079 0.000000526 7 7 0.000002438 -0.000000656 0.000001091 8 7 -0.000000709 0.000000184 -0.000000301 9 7 -0.000002392 -0.000003341 -0.000001117 10 6 0.000001927 -0.000001236 0.000001009 11 6 0.000002029 -0.000000125 0.000000989 12 6 0.000000902 0.000000180 0.000000461 13 6 0.000000300 0.000000454 0.000000105 14 6 -0.000000147 0.000001087 -0.000000062 15 6 -0.000000742 0.000001362 -0.000000356 16 6 -0.000000191 0.000000821 -0.000000144 17 6 -0.000000620 0.000000654 -0.000000295 18 6 -0.000000745 0.000000074 -0.000000373 19 6 -0.000002115 -0.000002807 -0.000000975 20 6 -0.000001121 -0.000000696 -0.000000545 21 6 -0.000001184 -0.000000878 -0.000000604 22 6 -0.000001517 -0.000001586 -0.000000700 23 6 -0.000001808 -0.000002046 -0.000000881 24 6 -0.000001712 -0.000001865 -0.000000793 25 6 -0.000001498 -0.000001129 -0.000000651 26 6 0.000000572 0.000000752 0.000000317 27 6 0.000000375 0.000000402 0.000000145 28 6 0.000000548 0.000000684 0.000000377 29 6 0.000001093 0.000001292 0.000000477 30 6 0.000001331 0.000001638 0.000000599 31 6 0.000001065 0.000001358 0.000000546 32 1 0.000001991 -0.000001840 0.000000930 33 1 0.000002260 0.000000527 0.000001069 34 1 -0.000000339 -0.000000355 -0.000000134 35 1 0.000000229 0.000001621 0.000000105 36 1 -0.000000707 0.000000767 -0.000000337 37 1 -0.000000955 -0.000000528 -0.000000439 38 1 -0.000001541 -0.000001725 -0.000000716 39 1 -0.000001967 -0.000002246 -0.000000918 40 1 -0.000001376 -0.000001014 -0.000000646 41 1 -0.000000010 -0.000000091 -0.000000024 42 1 0.000001249 0.000001491 0.000000593 43 1 0.000001696 0.000002114 0.000000792 44 1 0.000001207 0.000000741 0.000000578 45 1 0.000000752 -0.000000111 0.000000344 46 1 -0.000001095 0.000000822 -0.000000516 47 1 -0.000001073 0.000001773 -0.000000508 48 1 -0.000000617 0.000001570 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001113 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 0.000000030 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= 2.73D-12 DEPred=-1.66D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00176 0.00278 0.00353 0.00687 Eigenvalues --- 0.00857 0.01135 0.01334 0.01690 0.01740 Eigenvalues --- 0.01832 0.01872 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02234 Eigenvalues --- 0.02244 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02429 Eigenvalues --- 0.02518 0.02630 0.02900 0.03748 0.04571 Eigenvalues --- 0.04934 0.05013 0.05366 0.05467 0.05592 Eigenvalues --- 0.05701 0.05986 0.06472 0.06739 0.07273 Eigenvalues --- 0.07603 0.08184 0.08334 0.09544 0.12785 Eigenvalues --- 0.14808 0.15603 0.15787 0.15922 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16083 0.16194 0.16735 0.17188 Eigenvalues --- 0.19088 0.19555 0.20874 0.22041 0.22219 Eigenvalues --- 0.22805 0.22901 0.23023 0.23776 0.24132 Eigenvalues --- 0.24384 0.24607 0.24882 0.24990 0.25006 Eigenvalues --- 0.25520 0.25639 0.25936 0.26143 0.27539 Eigenvalues --- 0.29621 0.29778 0.30428 0.30927 0.32254 Eigenvalues --- 0.33568 0.34487 0.34758 0.34992 0.35038 Eigenvalues --- 0.35111 0.35170 0.35408 0.35851 0.35952 Eigenvalues --- 0.35991 0.36020 0.36024 0.36040 0.36195 Eigenvalues --- 0.36467 0.36474 0.36545 0.37236 0.38375 Eigenvalues --- 0.39163 0.40994 0.41659 0.42526 0.42923 Eigenvalues --- 0.43463 0.44143 0.46123 0.46302 0.47111 Eigenvalues --- 0.47272 0.47605 0.47956 0.48013 0.48330 Eigenvalues --- 0.48824 0.50156 0.50810 0.52195 0.52813 Eigenvalues --- 0.53142 0.53715 0.54846 0.56066 0.60897 Eigenvalues --- 0.64003 0.69495 1.29090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.50844510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47100 0.52900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 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0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 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 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.559588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092288 6.695092 2 9 0 -1.721944 11.017709 3.033573 3 9 0 2.311679 9.208278 -0.085587 4 8 0 1.182234 8.320713 4.471588 5 7 0 1.081380 11.279530 4.988728 6 7 0 2.355799 11.068387 5.374953 7 7 0 2.181687 13.006231 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565061 4.010548 12.040686 10 6 0 2.971520 12.130621 4.894055 11 6 0 0.999568 12.431911 4.301577 12 6 0 0.044969 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388830 15 6 0 -1.247082 7.079949 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169443 7.369964 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814064 4.523581 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192553 6.308613 10.084389 22 6 0 0.700495 5.696714 10.942110 23 6 0 1.887083 5.154651 10.438774 24 6 0 2.164377 5.234367 9.071831 25 6 0 1.261871 5.845940 8.221758 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306609 9.651811 0.684946 29 6 0 0.400635 10.547857 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028143 12.282157 5.038547 33 1 0 0.071168 12.800429 3.897914 34 1 0 1.026355 7.880751 5.322889 35 1 0 -2.084115 8.960745 4.117925 36 1 0 -2.727435 7.222456 8.973521 37 1 0 -1.096400 6.741444 10.489469 38 1 0 0.491439 5.641163 12.000464 39 1 0 3.081893 4.815674 8.684649 40 1 0 1.469401 5.902974 7.163666 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507747 10.883005 -0.871663 43 1 0 -1.364382 11.708315 0.598532 44 1 0 -0.909878 10.827894 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389460 6.452571 3.715212 47 1 0 -2.156670 6.498620 3.621127 48 1 0 -1.184052 7.378480 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378417 3.427799 5.617152 3.005363 0.000000 6 N 6.183121 4.702405 5.768835 3.121384 1.348293 7 N 7.488902 4.539810 5.745834 4.797317 2.185601 8 N 2.551585 5.223645 7.403763 2.809681 4.514978 9 N 9.329651 12.576995 13.252693 9.030317 10.427698 10 C 7.350861 5.169968 5.811395 4.230299 2.075077 11 C 6.306627 3.318799 5.600059 4.118764 1.344191 12 C 3.965639 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991425 5.469352 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005266 5.942902 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465307 12.342622 8.000895 9.421257 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615604 10.867735 6.118996 7.231783 22 C 6.061743 9.834946 11.684909 6.998935 8.170414 23 C 6.750406 10.111258 11.286025 6.791765 8.238101 24 C 6.282665 9.220147 9.983586 5.626044 7.374864 25 C 4.970313 7.909969 9.023270 4.493842 6.325264 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925012 4.941823 30 C 6.820820 2.344404 3.601030 4.776970 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264889 6.219506 6.217052 4.910569 3.113062 33 H 6.230807 2.672158 5.813065 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120248 10.554790 6.062926 6.844377 37 H 4.413351 8.617896 11.381216 6.625794 7.456212 38 H 6.757349 10.686975 12.732251 8.021294 9.016854 39 H 7.105370 9.668338 9.838966 5.800335 7.709950 40 H 4.910262 7.307726 8.011625 3.629767 5.812768 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699620 2.319879 6.397017 3.345311 2.052568 45 H 3.617294 3.891601 6.706826 2.576926 2.053897 46 H 4.227863 4.804231 5.416285 2.555832 5.204301 47 H 3.541562 4.577813 6.406880 3.897639 5.934004 48 H 4.647244 3.726994 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676384 0.000000 9 N 9.783016 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833385 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288427 9.918938 3.463417 13 C 3.210064 4.413990 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288307 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433840 8.090430 2.300817 7.744263 7.690929 18 C 5.710566 7.604184 1.376174 6.844785 7.016962 19 C 8.855297 11.078852 6.466606 1.158954 9.960679 20 C 6.186064 8.270712 2.455428 5.378700 7.481502 21 C 7.164379 9.210770 3.726576 4.819529 8.417049 22 C 7.911266 10.037672 4.865504 3.500823 9.117658 23 C 7.799631 10.017808 5.071412 2.586639 8.976864 24 C 6.909366 9.159849 4.230097 3.503391 8.103309 25 C 6.047721 8.252105 2.851317 4.822609 7.313941 26 C 3.657749 4.167875 4.416632 11.330325 4.285458 27 C 4.038100 4.526793 5.178830 11.552567 4.491594 28 C 5.010355 4.954129 6.520974 12.879336 5.160719 29 C 5.603934 5.081532 7.184859 13.934200 5.624057 30 C 5.332535 4.753864 6.661157 13.758777 5.454145 31 C 4.410860 4.285669 5.338138 12.518359 4.806620 32 H 2.093596 2.144069 6.857735 10.847300 1.077169 33 H 3.225082 2.145468 6.092307 12.480946 3.138945 34 H 3.454150 5.367747 1.993139 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917316 6.017469 36 H 7.319845 8.950346 3.339854 7.701906 8.556297 37 H 7.536470 9.447140 4.069763 5.620790 8.769256 38 H 8.765157 10.843120 5.823338 3.479609 9.938054 39 H 7.111801 9.369751 4.865099 3.484919 8.239493 40 H 5.537751 7.720412 2.495065 5.635459 6.796403 41 H 3.975170 4.881314 4.934005 10.780678 4.541431 42 H 6.516892 5.768605 8.253555 14.943447 6.392983 43 H 6.087976 5.234866 7.413552 14.645064 6.117998 44 H 3.279277 3.905402 3.766908 10.645118 4.105479 45 H 2.600897 4.193050 2.688218 8.939085 3.801600 46 H 5.621116 7.058344 2.928423 9.534948 6.702694 47 H 6.657406 7.844355 3.442937 10.479394 7.722572 48 H 5.897775 6.796855 4.135519 11.231571 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505242 1.499285 2.477731 17 C 7.059165 4.642824 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328555 19 C 10.729661 8.843143 8.893759 8.885360 9.193360 20 C 7.539971 5.241857 5.256239 4.914149 5.440379 21 C 8.506282 6.291223 6.504420 6.129368 6.731577 22 C 9.463033 7.367345 7.566668 7.320517 7.834364 23 C 9.560930 7.552861 7.595341 7.511086 7.870381 24 C 8.713022 6.706147 6.560951 6.562505 6.804678 25 C 7.668874 5.507036 5.307295 5.204429 5.504010 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573077 28 C 4.572007 4.768037 3.792937 4.697691 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682256 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928179 5.584993 5.825539 4.937371 5.690477 37 H 8.663977 6.453017 6.799790 6.301030 7.018437 38 H 10.278390 8.231771 8.528935 8.252394 8.813450 39 H 9.030751 7.162994 6.898055 7.032284 7.137704 40 H 7.144180 5.016974 4.583673 4.572017 4.725242 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114834 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018466 2.496353 3.709271 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757797 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521386 8.909124 8.511750 12.921321 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439565 7.717104 32 H 7.044164 8.467654 7.696365 10.057631 7.993658 33 H 5.482364 7.202617 7.028131 11.452173 8.019004 34 H 2.496700 4.242057 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583196 2.142991 41 H 4.854062 7.113355 6.283597 9.830538 6.939753 42 H 7.578838 9.968890 9.583965 13.944744 10.595663 43 H 6.468630 8.673095 8.597228 13.567629 9.808979 44 H 3.048893 4.665111 4.601951 9.545442 5.747022 45 H 2.623882 3.921975 3.447469 7.860575 4.309533 46 H 2.745581 4.788897 4.146487 8.476583 5.019928 47 H 2.700005 4.528841 4.396401 9.376468 5.559556 48 H 3.427346 5.714995 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012776 9.055342 9.014339 7.910059 6.698290 27 C 8.711427 9.628096 9.391613 8.171428 7.077105 28 C 10.088310 11.009976 10.756327 9.517848 8.443352 29 C 10.818262 11.836996 11.712191 10.533787 9.381843 30 C 10.271391 11.383829 11.419648 10.339541 9.106174 31 C 8.914026 10.045518 10.136031 9.105269 7.844614 32 H 8.885833 9.449516 9.194995 8.331408 7.694803 33 H 8.971382 10.023947 10.224398 9.401928 8.275163 34 H 5.160353 6.037537 5.860440 4.727898 3.549559 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264652 5.281287 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100732 8.731258 7.454505 6.457849 42 H 11.893300 12.903488 12.753141 11.555286 10.422622 43 H 10.977771 12.140538 12.261847 11.232139 9.968862 44 H 6.694147 7.868470 8.214042 7.466075 6.219101 45 H 5.285881 6.338297 6.570764 5.815823 4.650893 46 H 6.373847 7.347610 7.216199 6.058009 4.837753 47 H 6.757782 7.899572 8.039808 7.069651 5.768728 48 H 7.786300 8.873262 8.855656 7.735907 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330416 6.324694 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532877 9.935546 9.105924 37 H 8.310933 9.147180 10.505872 11.120024 10.450241 38 H 10.030587 10.650336 12.032902 12.827346 12.325737 39 H 8.136483 8.216096 9.514994 10.625638 10.571193 40 H 5.880834 6.139339 7.486928 8.480718 8.301515 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721684 5.487568 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756715 9.312488 8.044112 5.277443 5.197338 37 H 9.075176 9.309833 9.029014 5.700671 6.818904 38 H 10.973176 10.250823 10.820491 7.063420 8.932386 39 H 9.408826 8.362883 9.784355 4.992131 8.045137 40 H 7.096847 7.194253 7.758549 2.737947 5.590526 41 H 3.357738 5.078008 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159068 6.903257 5.942122 43 H 2.128750 7.008734 3.760245 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351816 7.433068 6.367171 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614892 5.754170 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278101 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294787 4.942074 4.287950 0.000000 40 H 4.757104 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843697 10.146963 7.394875 5.468622 42 H 10.990618 12.198407 13.898519 11.608697 9.502211 43 H 9.597983 11.071235 13.048312 11.517949 9.210499 44 H 5.527607 6.688016 8.668005 8.014683 5.811900 45 H 4.821174 5.458696 7.180105 6.351090 4.310322 46 H 5.805917 6.817167 8.371366 6.278935 3.955914 47 H 5.431191 6.953938 8.829553 7.477574 5.104191 48 H 6.719103 8.079160 9.864363 7.988281 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676042622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277756379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2409 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2761 2676. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000230 0.000001415 -0.000000140 2 9 0.000001332 0.000001697 0.000000616 3 9 0.000000385 0.000000332 0.000000164 4 8 -0.000000111 -0.000000202 -0.000000058 5 7 0.000001436 -0.000000209 0.000000625 6 7 0.000001397 -0.000001074 0.000000679 7 7 0.000002275 -0.000000678 0.000001097 8 7 -0.000000663 0.000000151 -0.000000236 9 7 -0.000002383 -0.000003377 -0.000001102 10 6 0.000001943 -0.000001282 0.000000926 11 6 0.000002075 -0.000000033 0.000000975 12 6 0.000000889 0.000000172 0.000000451 13 6 0.000000347 0.000000486 0.000000152 14 6 -0.000000109 0.000001095 -0.000000045 15 6 -0.000000748 0.000001323 -0.000000374 16 6 -0.000000369 0.000000872 -0.000000206 17 6 -0.000000526 0.000000655 -0.000000304 18 6 -0.000000801 0.000000036 -0.000000319 19 6 -0.000002143 -0.000002761 -0.000001010 20 6 -0.000001151 -0.000000654 -0.000000578 21 6 -0.000001149 -0.000000878 -0.000000577 22 6 -0.000001495 -0.000001556 -0.000000700 23 6 -0.000001821 -0.000002045 -0.000000869 24 6 -0.000001767 -0.000001872 -0.000000834 25 6 -0.000001432 -0.000001197 -0.000000612 26 6 0.000000574 0.000000760 0.000000266 27 6 0.000000347 0.000000408 0.000000179 28 6 0.000000585 0.000000687 0.000000293 29 6 0.000001079 0.000001292 0.000000504 30 6 0.000001323 0.000001627 0.000000633 31 6 0.000001099 0.000001336 0.000000501 32 1 0.000002006 -0.000001847 0.000000944 33 1 0.000002317 0.000000506 0.000001088 34 1 -0.000000338 -0.000000332 -0.000000156 35 1 0.000000231 0.000001617 0.000000109 36 1 -0.000000702 0.000000749 -0.000000327 37 1 -0.000000955 -0.000000488 -0.000000439 38 1 -0.000001530 -0.000001709 -0.000000728 39 1 -0.000001983 -0.000002265 -0.000000915 40 1 -0.000001390 -0.000001036 -0.000000656 41 1 -0.000000007 -0.000000083 -0.000000007 42 1 0.000001258 0.000001489 0.000000592 43 1 0.000001694 0.000002112 0.000000792 44 1 0.000001250 0.000000715 0.000000574 45 1 0.000000742 -0.000000111 0.000000342 46 1 -0.000001101 0.000000825 -0.000000520 47 1 -0.000001078 0.000001773 -0.000000507 48 1 -0.000000605 0.000001561 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 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= -3.05D-11 DEPred=-1.56D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00202 0.00275 0.00347 0.00686 Eigenvalues --- 0.00856 0.01135 0.01335 0.01690 0.01733 Eigenvalues --- 0.01830 0.01871 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02234 Eigenvalues --- 0.02244 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02334 0.02428 Eigenvalues --- 0.02518 0.02630 0.02901 0.03746 0.04572 Eigenvalues --- 0.04890 0.05008 0.05366 0.05455 0.05592 Eigenvalues --- 0.05701 0.05990 0.06468 0.06733 0.07228 Eigenvalues --- 0.07569 0.08181 0.08305 0.09541 0.12783 Eigenvalues --- 0.14767 0.15581 0.15784 0.15921 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16083 0.16188 0.16727 0.17186 Eigenvalues --- 0.19082 0.19564 0.20874 0.22039 0.22177 Eigenvalues --- 0.22798 0.22878 0.23033 0.23776 0.24122 Eigenvalues --- 0.24386 0.24609 0.24873 0.24989 0.25005 Eigenvalues --- 0.25475 0.25632 0.25933 0.26139 0.27535 Eigenvalues --- 0.29581 0.29773 0.30438 0.30920 0.32254 Eigenvalues --- 0.33574 0.34483 0.34753 0.34992 0.35038 Eigenvalues --- 0.35110 0.35169 0.35408 0.35852 0.35952 Eigenvalues --- 0.35991 0.36020 0.36024 0.36039 0.36195 Eigenvalues --- 0.36467 0.36471 0.36544 0.37237 0.38378 Eigenvalues --- 0.39162 0.40974 0.41630 0.42527 0.42921 Eigenvalues --- 0.43437 0.44130 0.46123 0.46303 0.47107 Eigenvalues --- 0.47270 0.47603 0.47939 0.48020 0.48331 Eigenvalues --- 0.48825 0.50085 0.50804 0.52183 0.52816 Eigenvalues --- 0.53129 0.53711 0.54838 0.56051 0.60886 Eigenvalues --- 0.63969 0.69431 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.20016114D-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= 1.65721278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 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0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 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=-4.556537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900719 8.092299 6.695094 2 9 0 -1.721949 11.017701 3.033569 3 9 0 2.311690 9.208289 -0.085582 4 8 0 1.182238 8.320719 4.471592 5 7 0 1.081369 11.279537 4.988730 6 7 0 2.355788 11.068401 5.374959 7 7 0 2.181668 13.006243 4.224087 8 7 0 -0.474761 7.323548 6.509807 9 7 0 3.565051 4.010526 12.040682 10 6 0 2.971504 12.130639 4.894060 11 6 0 0.999552 12.431916 4.301578 12 6 0 0.044963 10.310218 5.235654 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252576 8.310134 4.388828 15 6 0 -1.247068 7.079943 3.480819 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169436 7.369976 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814057 4.523564 11.322369 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192532 6.308649 10.084394 22 6 0 0.700513 5.696745 10.942114 23 6 0 1.887079 5.154640 10.438772 24 6 0 2.164355 5.234319 9.071823 25 6 0 1.261852 5.845898 8.221750 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217023 9.191712 1.985636 28 6 0 1.306616 9.651817 0.684949 29 6 0 0.400639 10.547859 0.149012 30 6 0 -0.631536 11.001403 0.958247 31 6 0 -0.717791 10.539228 2.255859 32 1 0 4.028126 12.282181 5.038556 33 1 0 0.071151 12.800429 3.897912 34 1 0 1.026359 7.880755 5.322890 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727425 7.222472 8.973526 37 1 0 -1.096361 6.741514 10.489477 38 1 0 0.491471 5.641222 12.000473 39 1 0 3.081855 4.815595 8.684636 40 1 0 1.469367 5.902905 7.163653 41 1 0 1.944198 8.496033 2.372377 42 1 0 0.507751 10.883007 -0.871663 43 1 0 -1.364385 11.708308 0.598528 44 1 0 -0.909887 10.827890 5.198371 45 1 0 0.190822 9.913833 6.237838 46 1 0 -0.389445 6.452568 3.715217 47 1 0 -2.156655 6.498610 3.621124 48 1 0 -1.184035 7.378472 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378401 3.427799 5.617152 3.005363 0.000000 6 N 6.183107 4.702405 5.768836 3.121386 1.348293 7 N 7.488885 4.539809 5.745834 4.797318 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514983 9 N 9.329649 12.577001 13.252695 9.030321 10.427714 10 C 7.350845 5.169967 5.811396 4.230300 2.075077 11 C 6.306609 3.318798 5.600058 4.118765 1.344191 12 C 3.965625 2.910617 5.887941 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753797 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230959 9.481424 5.005262 5.942889 18 C 2.538949 6.268495 8.773736 4.115046 5.456180 19 C 8.173506 11.465312 12.342624 8.000898 9.421272 20 C 3.976222 7.543758 9.507661 4.791884 6.230386 21 C 4.690739 8.615592 10.867725 6.118985 7.231760 22 C 6.061743 9.834937 11.684901 6.998926 8.170398 23 C 6.750405 10.111261 11.286026 6.791767 8.238112 24 C 6.282664 9.220161 9.983597 5.626059 7.374901 25 C 4.970311 7.909984 9.023281 4.493859 6.325301 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341868 4.015713 4.606814 29 C 7.731748 3.612035 2.345548 4.925012 4.941823 30 C 6.820814 2.344404 3.601030 4.776970 4.388188 31 C 5.519008 1.357241 4.053578 3.666246 3.354641 32 H 8.264873 6.219505 6.217053 4.910570 3.113062 33 H 6.230789 2.672156 5.813063 4.650959 2.126861 34 H 4.165290 4.757586 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120241 10.554790 6.062922 6.844362 37 H 4.413351 8.617871 11.381198 6.625772 7.456164 38 H 6.757349 10.686960 12.732238 8.021279 9.016824 39 H 7.105368 9.668361 9.838986 5.800360 7.710008 40 H 4.910259 7.307752 8.011647 3.629802 5.812831 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901735 43 H 7.252859 2.556210 4.497958 5.741225 5.043751 44 H 3.699602 2.319880 6.397017 3.345311 2.052568 45 H 3.617278 3.891601 6.706826 2.576925 2.053897 46 H 4.227870 4.804233 5.416290 2.555833 5.204302 47 H 3.541577 4.577813 6.406882 3.897639 5.934005 48 H 4.647252 3.726996 4.682563 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676389 0.000000 9 N 9.783036 11.997327 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833408 0.000000 11 C 2.202429 1.316531 5.757196 11.721576 2.080961 12 C 2.436013 3.585712 3.288431 9.918949 3.463417 13 C 3.210065 4.413989 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135374 10.288297 6.730760 16 C 4.958174 6.459731 1.300751 8.866554 6.177224 17 C 6.433828 8.090417 2.300817 7.744262 7.690915 18 C 5.710564 7.604181 1.376173 6.844784 7.016960 19 C 8.855314 11.078871 6.466605 1.158954 9.960699 20 C 6.186068 8.270716 2.455428 5.378699 7.481506 21 C 7.164353 9.210744 3.726573 4.819529 8.417022 22 C 7.911248 10.037654 4.865502 3.500823 9.117639 23 C 7.799645 10.017823 5.071411 2.586639 8.976879 24 C 6.909411 9.159893 4.230098 3.503390 8.103358 25 C 6.047764 8.252147 2.851320 4.822609 7.313986 26 C 3.657750 4.167874 4.416634 11.330329 4.285459 27 C 4.038101 4.526792 5.178831 11.552570 4.491595 28 C 5.010356 4.954128 6.520975 12.879339 5.160719 29 C 5.603935 5.081530 7.184860 13.934204 5.624057 30 C 5.332536 4.753863 6.661158 13.758782 5.454145 31 C 4.410861 4.285668 5.338139 12.518364 4.806619 32 H 2.093596 2.144069 6.857741 10.847326 1.077169 33 H 3.225082 2.145468 6.092310 12.480963 3.138945 34 H 3.454154 5.367750 1.993141 8.157963 4.693506 35 H 5.072979 5.879990 3.315347 10.917316 6.017469 36 H 7.319830 8.950329 3.339854 7.701902 8.556280 37 H 7.536417 9.447086 4.069757 5.620791 8.769201 38 H 8.765123 10.843085 5.823335 3.479609 9.938017 39 H 7.111872 9.369822 4.865103 3.484919 8.239570 40 H 5.537827 7.720482 2.495070 5.635459 6.796480 41 H 3.975171 4.881313 4.934005 10.780680 4.541432 42 H 6.516893 5.768604 8.253555 14.943451 6.392982 43 H 6.087976 5.234864 7.413553 14.645069 6.117997 44 H 3.279277 3.905402 3.766911 10.645128 4.105478 45 H 2.600897 4.193050 2.688224 8.939097 3.801599 46 H 5.621118 7.058345 2.928416 9.534935 6.702696 47 H 6.657407 7.844355 3.442932 10.479382 7.722573 48 H 5.897776 6.796855 4.135515 11.231561 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059152 4.642812 4.775068 3.904006 4.685371 18 C 6.701573 4.261751 4.243118 3.657463 4.328554 19 C 10.729677 8.843153 8.893762 8.885359 9.193351 20 C 7.539973 5.241858 5.256239 4.914149 5.440375 21 C 8.506259 6.291204 6.504409 6.129364 6.731578 22 C 9.463017 7.367332 7.566659 7.320514 7.834362 23 C 9.560942 7.552868 7.595344 7.511085 7.870373 24 C 8.713060 6.706174 6.560966 6.562507 6.804664 25 C 7.668911 5.507063 5.307311 5.204431 5.503996 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988709 3.631446 2.524608 3.556885 3.573078 28 C 4.572006 4.768037 3.792937 4.697691 4.577415 29 C 4.599149 5.104596 4.333169 5.071151 5.083534 30 C 3.985559 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664426 2.621648 1.920091 2.500077 3.033644 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928163 5.584980 5.825534 4.937372 5.690483 37 H 8.663927 6.452978 6.799767 6.301023 7.018442 38 H 10.278359 8.231748 8.528921 8.252389 8.813452 39 H 9.030811 7.163036 6.898079 7.032287 7.137685 40 H 7.144242 5.017023 4.583703 4.572022 4.725220 41 H 4.483899 3.885450 2.719273 3.784178 3.663077 42 H 5.422490 6.151550 5.412470 6.114834 6.040429 43 H 4.452458 5.044189 4.676144 5.091803 5.453726 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169162 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378070 28 C 6.074134 8.471121 7.884684 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921324 9.526840 30 C 5.825330 8.127925 7.909869 12.698407 9.050877 31 C 4.495995 6.775064 6.558801 11.439570 7.717104 32 H 7.044163 8.467641 7.696362 10.057654 7.993663 33 H 5.482360 7.202604 7.028127 11.452187 8.019005 34 H 2.496700 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468629 8.673090 8.597226 13.567633 9.808978 44 H 3.048889 4.665098 4.601947 9.545451 5.747022 45 H 2.623880 3.921962 3.447465 7.860586 4.309535 46 H 2.745580 4.788901 4.146484 8.476570 5.019921 47 H 2.700007 4.528851 4.396401 9.376458 5.559553 48 H 3.427346 5.715000 5.377457 10.154007 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012765 9.055334 9.014342 7.910073 6.698304 27 C 8.711417 9.628088 9.391615 8.171440 7.077118 28 C 10.088300 11.009968 10.756328 9.517860 8.443364 29 C 10.818251 11.836988 11.712193 10.533800 9.381856 30 C 10.271379 11.383821 11.419651 10.339554 9.106187 31 C 8.914014 10.045509 10.136034 9.105283 7.844628 32 H 8.885805 9.449497 9.195013 8.331461 7.694851 33 H 8.971360 10.023932 10.224409 9.401961 8.275195 34 H 5.160342 6.037529 5.860442 4.727912 3.549576 35 H 6.797828 8.060857 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296112 9.100723 8.731260 7.454517 6.457862 42 H 11.893289 12.903480 12.753143 11.555298 10.422634 43 H 10.977759 12.140530 12.261850 11.232152 9.968875 44 H 6.694129 7.868458 8.214048 7.466098 6.219125 45 H 5.285859 6.338283 6.570772 5.815853 4.650925 46 H 6.373846 7.347607 7.216188 6.057991 4.837734 47 H 6.757790 7.899576 8.039799 7.069631 5.768708 48 H 7.786299 8.873260 8.855647 7.735894 6.465814 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330416 6.324694 33 H 3.350750 4.241775 4.665110 4.385987 3.517370 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235578 8.262396 9.532875 9.935543 9.105920 37 H 8.310911 9.147160 10.505852 11.120004 10.450219 38 H 10.030573 10.650322 12.032889 12.827332 12.325723 39 H 8.136506 8.216118 9.515015 10.625660 10.571215 40 H 5.880861 6.139364 7.486952 8.480741 8.301539 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359573 3.615951 4.721688 5.487573 5.324603 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664454 3.042317 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017052 4.408719 3.506187 0.000000 36 H 7.756710 9.312471 8.044097 5.277440 5.197339 37 H 9.075153 9.309775 9.028968 5.700652 6.818897 38 H 10.973161 10.250783 10.820462 7.063407 8.932382 39 H 9.408850 8.362968 9.784408 4.992154 8.045142 40 H 7.096872 7.194335 7.758603 2.737984 5.590532 41 H 3.357738 5.078010 4.935928 3.150639 4.414765 42 H 3.376615 7.020072 5.159066 6.903257 5.942121 43 H 2.128750 7.008733 3.760242 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666075 3.717797 2.380894 3.252349 46 H 4.351818 7.433071 6.367171 2.574652 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512794 48 H 3.200029 7.614893 5.754170 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843679 10.146950 7.394897 5.468648 42 H 10.990615 12.198387 13.898505 11.608718 9.502233 43 H 9.597978 11.071212 13.048297 11.517972 9.210522 44 H 5.527592 6.687978 8.667982 8.014720 5.811942 45 H 4.821159 5.458652 7.180080 6.351136 4.310378 46 H 5.805921 6.817171 8.371366 6.278911 3.955885 47 H 5.431202 6.953956 8.829563 7.477545 5.104157 48 H 6.719109 8.079163 9.864363 7.988264 5.618640 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649092 4.322116 47 H 4.729277 6.819613 6.074926 4.773343 4.901182 48 H 3.322472 5.107263 4.707025 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676209859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277923602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 1662. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000318 0.000001410 -0.000000098 2 9 0.000001309 0.000001707 0.000000631 3 9 0.000000373 0.000000332 0.000000172 4 8 -0.000000103 -0.000000204 -0.000000048 5 7 0.000001567 -0.000000336 0.000000762 6 7 0.000001250 -0.000000991 0.000000507 7 7 0.000002528 -0.000000594 0.000001098 8 7 -0.000000718 0.000000218 -0.000000346 9 7 -0.000002405 -0.000003337 -0.000001127 10 6 0.000001892 -0.000001314 0.000000988 11 6 0.000002021 -0.000000160 0.000001011 12 6 0.000000955 0.000000223 0.000000463 13 6 0.000000309 0.000000456 0.000000147 14 6 -0.000000142 0.000001082 -0.000000075 15 6 -0.000000732 0.000001354 -0.000000350 16 6 -0.000000113 0.000000759 -0.000000051 17 6 -0.000000692 0.000000669 -0.000000258 18 6 -0.000000735 0.000000112 -0.000000548 19 6 -0.000002309 -0.000002666 -0.000001166 20 6 -0.000001118 -0.000000704 -0.000000506 21 6 -0.000001176 -0.000000913 -0.000000478 22 6 -0.000001355 -0.000001672 -0.000000764 23 6 -0.000001729 -0.000002101 -0.000000781 24 6 -0.000001735 -0.000001873 -0.000000602 25 6 -0.000001384 -0.000001175 -0.000000693 26 6 0.000000617 0.000000706 0.000000326 27 6 0.000000391 0.000000389 0.000000126 28 6 0.000000578 0.000000676 0.000000335 29 6 0.000001106 0.000001276 0.000000487 30 6 0.000001335 0.000001650 0.000000563 31 6 0.000001046 0.000001381 0.000000530 32 1 0.000001984 -0.000001837 0.000000927 33 1 0.000002205 0.000000561 0.000001036 34 1 -0.000000342 -0.000000337 -0.000000158 35 1 0.000000218 0.000001632 0.000000095 36 1 -0.000000717 0.000000752 -0.000000319 37 1 -0.000000980 -0.000000528 -0.000000457 38 1 -0.000001564 -0.000001729 -0.000000764 39 1 -0.000001993 -0.000002206 -0.000000926 40 1 -0.000001388 -0.000000989 -0.000000646 41 1 -0.000000019 -0.000000081 -0.000000017 42 1 0.000001251 0.000001490 0.000000596 43 1 0.000001692 0.000002120 0.000000795 44 1 0.000001198 0.000000740 0.000000573 45 1 0.000000738 -0.000000116 0.000000328 46 1 -0.000001104 0.000000827 -0.000000518 47 1 -0.000001079 0.000001772 -0.000000508 48 1 -0.000000612 0.000001568 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000057 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= 1.36D-11 DEPred=-4.56D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00179 0.00282 0.00359 0.00689 Eigenvalues --- 0.00858 0.01136 0.01334 0.01691 0.01745 Eigenvalues --- 0.01832 0.01872 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02191 0.02221 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02428 Eigenvalues --- 0.02518 0.02631 0.02901 0.03751 0.04570 Eigenvalues --- 0.04960 0.05022 0.05368 0.05474 0.05592 Eigenvalues --- 0.05701 0.05984 0.06477 0.06743 0.07300 Eigenvalues --- 0.07632 0.08186 0.08356 0.09545 0.12785 Eigenvalues --- 0.14830 0.15611 0.15789 0.15922 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16083 0.16194 0.16740 0.17187 Eigenvalues --- 0.19089 0.19556 0.20889 0.22041 0.22244 Eigenvalues --- 0.22801 0.22929 0.23018 0.23778 0.24138 Eigenvalues --- 0.24383 0.24608 0.24885 0.24990 0.25007 Eigenvalues --- 0.25551 0.25655 0.25939 0.26148 0.27542 Eigenvalues --- 0.29642 0.29781 0.30440 0.30923 0.32258 Eigenvalues --- 0.33571 0.34487 0.34765 0.34992 0.35038 Eigenvalues --- 0.35112 0.35171 0.35411 0.35853 0.35952 Eigenvalues --- 0.35992 0.36019 0.36025 0.36041 0.36196 Eigenvalues --- 0.36465 0.36475 0.36544 0.37243 0.38403 Eigenvalues --- 0.39172 0.40989 0.41581 0.42492 0.42927 Eigenvalues --- 0.43499 0.44171 0.46128 0.46344 0.47134 Eigenvalues --- 0.47275 0.47602 0.47950 0.48022 0.48333 Eigenvalues --- 0.48827 0.50169 0.50805 0.52190 0.52815 Eigenvalues --- 0.53147 0.53712 0.54855 0.56074 0.60909 Eigenvalues --- 0.64044 0.69542 1.29098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.99196518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20799 0.79201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 -0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 -0.00000 0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 -0.00000 0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 0.00000 1.91353 A27 1.94031 -0.00000 -0.00000 0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 -0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 -0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 -0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 -0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24596 A45 1.98973 0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 -0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 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0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.459551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092290 6.695093 2 9 0 -1.721945 11.017708 3.033573 3 9 0 2.311680 9.208280 -0.085587 4 8 0 1.182235 8.320714 4.471589 5 7 0 1.081378 11.279532 4.988728 6 7 0 2.355797 11.068390 5.374954 7 7 0 2.181683 13.006234 4.224084 8 7 0 -0.474762 7.323552 6.509809 9 7 0 3.565058 4.010543 12.040686 10 6 0 2.971516 12.130625 4.894055 11 6 0 0.999565 12.431912 4.301577 12 6 0 0.044968 10.310218 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247079 7.079948 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169441 7.369966 8.065337 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814062 4.523577 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192549 6.308621 10.084390 22 6 0 0.700498 5.696720 10.942111 23 6 0 1.887082 5.154648 10.438774 24 6 0 2.164372 5.234356 9.071830 25 6 0 1.261867 5.845931 8.221756 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217017 9.191707 1.985634 28 6 0 1.306610 9.651812 0.684946 29 6 0 0.400635 10.547858 0.149012 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028139 12.282163 5.038548 33 1 0 0.071164 12.800429 3.897914 34 1 0 1.026356 7.880752 5.322889 35 1 0 -2.084114 8.960743 4.117924 36 1 0 -2.727433 7.222459 8.973522 37 1 0 -1.096392 6.741459 10.489470 38 1 0 0.491445 5.641176 12.000466 39 1 0 3.081885 4.815657 8.684647 40 1 0 1.469394 5.902959 7.163663 41 1 0 1.944190 8.496025 2.372373 42 1 0 0.507747 10.883005 -0.871663 43 1 0 -1.364383 11.708314 0.598532 44 1 0 -0.909880 10.827893 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389456 6.452570 3.715212 47 1 0 -2.156667 6.498618 3.621126 48 1 0 -1.184048 7.378479 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378414 3.427799 5.617152 3.005363 0.000000 6 N 6.183119 4.702405 5.768836 3.121384 1.348293 7 N 7.488899 4.539809 5.745835 4.797317 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514979 9 N 9.329650 12.576997 13.252694 9.030318 10.427702 10 C 7.350858 5.169967 5.811396 4.230299 2.075077 11 C 6.306623 3.318799 5.600059 4.118765 1.344191 12 C 3.965637 2.910616 5.887941 2.415635 1.440378 13 C 3.993358 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753790 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942899 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465308 12.342623 8.000896 9.421261 20 C 3.976222 7.543758 9.507661 4.791884 6.230384 21 C 4.690739 8.615601 10.867733 6.118994 7.231779 22 C 6.061743 9.834944 11.684908 6.998933 8.170411 23 C 6.750406 10.111258 11.286026 6.791765 8.238104 24 C 6.282665 9.220150 9.983589 5.626048 7.374872 25 C 4.970313 7.909972 9.023273 4.493846 6.325272 26 C 5.199209 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634353 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820818 2.344404 3.601030 4.776970 4.388188 31 C 5.519013 1.357241 4.053578 3.666246 3.354641 32 H 8.264886 6.219505 6.217053 4.910569 3.113062 33 H 6.230804 2.672157 5.813065 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347200 4.019381 36 H 2.444970 7.120247 10.554790 6.062926 6.844375 37 H 4.413351 8.617890 11.381212 6.625789 7.456203 38 H 6.757349 10.686972 12.732249 8.021291 9.016848 39 H 7.105369 9.668343 9.838971 5.800341 7.709962 40 H 4.910262 7.307732 8.011630 3.629775 5.812782 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901735 43 H 7.252864 2.556210 4.497958 5.741225 5.043751 44 H 3.699617 2.319879 6.397017 3.345311 2.052568 45 H 3.617291 3.891601 6.706826 2.576926 2.053897 46 H 4.227865 4.804231 5.416285 2.555832 5.204301 47 H 3.541565 4.577814 6.406880 3.897639 5.934004 48 H 4.647245 3.726994 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676385 0.000000 9 N 9.783021 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833391 0.000000 11 C 2.202429 1.316532 5.757193 11.721562 2.080961 12 C 2.436013 3.585712 3.288428 9.918941 3.463417 13 C 3.210064 4.413989 2.959540 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135378 10.288305 6.730759 16 C 4.958175 6.459732 1.300751 8.866554 6.177225 17 C 6.433838 8.090428 2.300817 7.744263 7.690926 18 C 5.710566 7.604184 1.376174 6.844784 7.016962 19 C 8.855301 11.078856 6.466605 1.158954 9.960684 20 C 6.186066 8.270713 2.455428 5.378699 7.481504 21 C 7.164374 9.210765 3.726575 4.819529 8.417044 22 C 7.911263 10.037668 4.865503 3.500823 9.117655 23 C 7.799635 10.017812 5.071412 2.586639 8.976868 24 C 6.909376 9.159859 4.230097 3.503390 8.103321 25 C 6.047731 8.252114 2.851317 4.822609 7.313951 26 C 3.657749 4.167874 4.416633 11.330326 4.285458 27 C 4.038100 4.526793 5.178831 11.552568 4.491595 28 C 5.010355 4.954129 6.520974 12.879337 5.160720 29 C 5.603935 5.081532 7.184860 13.934201 5.624058 30 C 5.332535 4.753864 6.661157 13.758779 5.454145 31 C 4.410860 4.285669 5.338139 12.518360 4.806619 32 H 2.093596 2.144069 6.857737 10.847307 1.077169 33 H 3.225082 2.145468 6.092308 12.480950 3.138945 34 H 3.454151 5.367748 1.993140 8.157961 4.693503 35 H 5.072978 5.879991 3.315347 10.917316 6.017469 36 H 7.319843 8.950343 3.339854 7.701905 8.556294 37 H 7.536459 9.447129 4.069762 5.620790 8.769245 38 H 8.765151 10.843113 5.823338 3.479609 9.938047 39 H 7.111817 9.369767 4.865100 3.484919 8.239510 40 H 5.537768 7.720427 2.495066 5.635459 6.796420 41 H 3.975171 4.881314 4.934005 10.780679 4.541432 42 H 6.516892 5.768605 8.253555 14.943448 6.392983 43 H 6.087976 5.234865 7.413552 14.645066 6.117997 44 H 3.279277 3.905402 3.766908 10.645120 4.105479 45 H 2.600897 4.193050 2.688219 8.939087 3.801599 46 H 5.621116 7.058344 2.928422 9.534945 6.702695 47 H 6.657406 7.844355 3.442936 10.479391 7.722572 48 H 5.897775 6.796855 4.135519 11.231569 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059163 4.642822 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243119 3.657464 4.328555 19 C 10.729665 8.843145 8.893760 8.885360 9.193358 20 C 7.539972 5.241857 5.256239 4.914149 5.440379 21 C 8.506278 6.291219 6.504418 6.129368 6.731577 22 C 9.463030 7.367342 7.566666 7.320516 7.834364 23 C 9.560933 7.552863 7.595342 7.511086 7.870380 24 C 8.713030 6.706153 6.560954 6.562506 6.804675 25 C 7.668883 5.507042 5.307299 5.204430 5.504007 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573077 28 C 4.572008 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664424 2.621647 1.920090 2.500077 3.033647 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928176 5.584990 5.825538 4.937371 5.690478 37 H 8.663966 6.453009 6.799785 6.301029 7.018438 38 H 10.278384 8.231766 8.528932 8.252393 8.813451 39 H 9.030764 7.163003 6.898060 7.032284 7.137700 40 H 7.144194 5.016985 4.583680 4.572018 4.725237 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909124 8.511750 12.921322 9.526841 30 C 5.825330 8.127928 7.909870 12.698404 9.050877 31 C 4.495996 6.775067 6.558803 11.439566 7.717104 32 H 7.044164 8.467652 7.696365 10.057638 7.993660 33 H 5.482363 7.202614 7.028130 11.452176 8.019004 34 H 2.496700 4.242056 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830539 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468630 8.673094 8.597228 13.567630 9.808978 44 H 3.048892 4.665108 4.601950 9.545444 5.747022 45 H 2.623882 3.921973 3.447468 7.860578 4.309534 46 H 2.745581 4.788898 4.146487 8.476580 5.019927 47 H 2.700005 4.528843 4.396401 9.376466 5.559555 48 H 3.427346 5.714996 5.377458 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012774 9.055340 9.014340 7.910063 6.698293 27 C 8.711425 9.628095 9.391614 8.171431 7.077108 28 C 10.088308 11.009975 10.756327 9.517851 8.443355 29 C 10.818260 11.836995 11.712192 10.533791 9.381846 30 C 10.271388 11.383827 11.419649 10.339544 9.106177 31 C 8.914023 10.045516 10.136032 9.105272 7.844617 32 H 8.885828 9.449513 9.195000 8.331420 7.694814 33 H 8.971377 10.023944 10.224401 9.401935 8.275170 34 H 5.160351 6.037536 5.860441 4.727901 3.549563 35 H 6.797830 8.060859 8.379135 7.515103 6.143215 36 H 2.914578 4.237208 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296120 9.100730 8.731259 7.454508 6.457852 42 H 11.893297 12.903487 12.753142 11.555289 10.422624 43 H 10.977768 12.140536 12.261848 11.232142 9.968865 44 H 6.694143 7.868467 8.214043 7.466080 6.219106 45 H 5.285876 6.338294 6.570766 5.815830 4.650900 46 H 6.373847 7.347610 7.216197 6.058006 4.837749 47 H 6.757784 7.899573 8.039806 7.069647 5.768724 48 H 7.786300 8.873262 8.855654 7.735904 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768823 6.330416 6.324694 33 H 3.350751 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262397 9.532877 9.935546 9.105923 37 H 8.310928 9.147176 10.505868 11.120020 10.450236 38 H 10.030584 10.650333 12.032900 12.827343 12.325734 39 H 8.136488 8.216101 9.514999 10.625643 10.571198 40 H 5.880840 6.139344 7.486933 8.480723 8.301521 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615947 4.721684 5.487569 5.324600 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335163 5.210198 0.000000 35 H 2.797453 7.017052 4.408720 3.506187 0.000000 36 H 7.756714 9.312485 8.044109 5.277443 5.197338 37 H 9.075171 9.309821 9.029005 5.700668 6.818902 38 H 10.973173 10.250815 10.820485 7.063417 8.932385 39 H 9.408832 8.362903 9.784367 4.992136 8.045138 40 H 7.096852 7.194271 7.758560 2.737955 5.590527 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020072 5.159068 6.903257 5.942122 43 H 2.128750 7.008733 3.760244 6.533407 4.522530 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351816 7.433069 6.367171 2.574656 3.053682 47 H 4.501207 8.585471 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754170 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278104 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294785 4.942074 4.287950 0.000000 40 H 4.757102 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843694 10.146961 7.394881 5.468628 42 H 10.990617 12.198403 13.898516 11.608702 9.502216 43 H 9.597982 11.071230 13.048309 11.517954 9.210504 44 H 5.527604 6.688007 8.668000 8.014691 5.811909 45 H 4.821172 5.458687 7.180100 6.351100 4.310334 46 H 5.805918 6.817168 8.371366 6.278931 3.955908 47 H 5.431193 6.953942 8.829555 7.477568 5.104184 48 H 6.719104 8.079160 9.864363 7.988278 5.618655 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439966 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675934068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277647825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000010 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2554 455. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000172 0.000001392 -0.000000111 2 9 0.000001341 0.000001686 0.000000608 3 9 0.000000392 0.000000329 0.000000158 4 8 -0.000000097 -0.000000197 -0.000000059 5 7 0.000001394 -0.000000227 0.000000647 6 7 0.000001397 -0.000001085 0.000000666 7 7 0.000002323 -0.000000708 0.000001136 8 7 -0.000000590 0.000000156 -0.000000342 9 7 -0.000002382 -0.000003369 -0.000001103 10 6 0.000001927 -0.000001211 0.000000885 11 6 0.000002129 -0.000000039 0.000000972 12 6 0.000000927 0.000000183 0.000000442 13 6 0.000000320 0.000000456 0.000000132 14 6 -0.000000120 0.000001105 -0.000000037 15 6 -0.000000771 0.000001339 -0.000000365 16 6 -0.000000427 0.000000889 -0.000000231 17 6 -0.000000627 0.000000682 -0.000000305 18 6 -0.000000837 0.000000038 -0.000000251 19 6 -0.000002171 -0.000002748 -0.000001034 20 6 -0.000001130 -0.000000671 -0.000000546 21 6 -0.000001187 -0.000000863 -0.000000565 22 6 -0.000001494 -0.000001565 -0.000000702 23 6 -0.000001766 -0.000002084 -0.000000824 24 6 -0.000001746 -0.000001882 -0.000000805 25 6 -0.000001429 -0.000001184 -0.000000654 26 6 0.000000575 0.000000767 0.000000261 27 6 0.000000345 0.000000402 0.000000190 28 6 0.000000601 0.000000675 0.000000296 29 6 0.000001067 0.000001304 0.000000497 30 6 0.000001308 0.000001631 0.000000648 31 6 0.000001084 0.000001350 0.000000509 32 1 0.000001986 -0.000001857 0.000000946 33 1 0.000002287 0.000000515 0.000001077 34 1 -0.000000338 -0.000000339 -0.000000149 35 1 0.000000246 0.000001608 0.000000111 36 1 -0.000000687 0.000000750 -0.000000339 37 1 -0.000000946 -0.000000490 -0.000000445 38 1 -0.000001536 -0.000001706 -0.000000717 39 1 -0.000001975 -0.000002267 -0.000000926 40 1 -0.000001391 -0.000001032 -0.000000669 41 1 -0.000000002 -0.000000085 -0.000000006 42 1 0.000001262 0.000001490 0.000000584 43 1 0.000001699 0.000002110 0.000000791 44 1 0.000001228 0.000000725 0.000000573 45 1 0.000000741 -0.000000122 0.000000365 46 1 -0.000001090 0.000000815 -0.000000518 47 1 -0.000001065 0.000001780 -0.000000510 48 1 -0.000000604 0.000001558 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000016 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= -9.55D-12 DEPred=-2.46D-11 R= 3.88D-01 Trust test= 3.88D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00203 0.00275 0.00344 0.00686 Eigenvalues --- 0.00855 0.01136 0.01338 0.01689 0.01733 Eigenvalues --- 0.01829 0.01871 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02428 Eigenvalues --- 0.02518 0.02630 0.02901 0.03747 0.04572 Eigenvalues --- 0.04886 0.05007 0.05367 0.05455 0.05592 Eigenvalues --- 0.05701 0.05992 0.06470 0.06734 0.07203 Eigenvalues --- 0.07557 0.08181 0.08295 0.09541 0.12783 Eigenvalues --- 0.14764 0.15566 0.15785 0.15922 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16082 0.16182 0.16724 0.17183 Eigenvalues --- 0.19080 0.19567 0.20892 0.22039 0.22176 Eigenvalues --- 0.22799 0.22882 0.23035 0.23781 0.24122 Eigenvalues --- 0.24388 0.24610 0.24876 0.24988 0.25005 Eigenvalues --- 0.25477 0.25635 0.25932 0.26143 0.27538 Eigenvalues --- 0.29584 0.29772 0.30440 0.30909 0.32258 Eigenvalues --- 0.33580 0.34484 0.34757 0.34992 0.35038 Eigenvalues --- 0.35110 0.35167 0.35408 0.35852 0.35952 Eigenvalues --- 0.35991 0.36019 0.36024 0.36040 0.36196 Eigenvalues --- 0.36467 0.36473 0.36544 0.37243 0.38401 Eigenvalues --- 0.39165 0.40982 0.41592 0.42505 0.42921 Eigenvalues --- 0.43444 0.44130 0.46127 0.46321 0.47117 Eigenvalues --- 0.47271 0.47598 0.47904 0.48018 0.48334 Eigenvalues --- 0.48826 0.50054 0.50808 0.52194 0.52820 Eigenvalues --- 0.53122 0.53707 0.54840 0.56053 0.60888 Eigenvalues --- 0.63968 0.69457 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.43714205D-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: 0.82408 0.17592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 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0.00000 0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 -0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.013135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092292 6.695093 2 9 0 -1.721946 11.017706 3.033572 3 9 0 2.311682 9.208282 -0.085586 4 8 0 1.182236 8.320715 4.471589 5 7 0 1.081377 11.279533 4.988728 6 7 0 2.355795 11.068392 5.374955 7 7 0 2.181680 13.006236 4.224085 8 7 0 -0.474762 7.323551 6.509809 9 7 0 3.565057 4.010540 12.040685 10 6 0 2.971514 12.130628 4.894056 11 6 0 0.999562 12.431913 4.301578 12 6 0 0.044967 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252579 8.310137 4.388830 15 6 0 -1.247077 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169440 7.369969 8.065337 18 6 0 -0.874235 7.027267 7.792965 19 6 0 2.814061 4.523575 11.322371 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192546 6.308626 10.084391 22 6 0 0.700501 5.696725 10.942112 23 6 0 1.887081 5.154647 10.438773 24 6 0 2.164369 5.234350 9.071828 25 6 0 1.261864 5.845925 8.221755 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191708 1.985634 28 6 0 1.306611 9.651813 0.684947 29 6 0 0.400636 10.547858 0.149012 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539230 2.255861 32 1 0 4.028137 12.282166 5.038549 33 1 0 0.071161 12.800429 3.897914 34 1 0 1.026357 7.880752 5.322889 35 1 0 -2.084113 8.960742 4.117923 36 1 0 -2.727431 7.222462 8.973523 37 1 0 -1.096386 6.741469 10.489472 38 1 0 0.491450 5.641184 12.000467 39 1 0 3.081879 4.815646 8.684645 40 1 0 1.469389 5.902949 7.163662 41 1 0 1.944192 8.496026 2.372373 42 1 0 0.507748 10.883006 -0.871663 43 1 0 -1.364383 11.708313 0.598531 44 1 0 -0.909881 10.827892 5.198373 45 1 0 0.190827 9.913831 6.237838 46 1 0 -0.389454 6.452570 3.715213 47 1 0 -2.156665 6.498616 3.621126 48 1 0 -1.184046 7.378477 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378411 3.427799 5.617152 3.005363 0.000000 6 N 6.183116 4.702405 5.768835 3.121385 1.348293 7 N 7.488896 4.539809 5.745835 4.797318 2.185601 8 N 2.551584 5.223645 7.403763 2.809682 4.514980 9 N 9.329650 12.576997 13.252694 9.030318 10.427704 10 C 7.350855 5.169967 5.811395 4.230300 2.075077 11 C 6.306620 3.318798 5.600059 4.118765 1.344191 12 C 3.965634 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230963 9.481424 5.005265 5.942897 18 C 2.538949 6.268496 8.773737 4.115048 5.456183 19 C 8.173507 11.465308 12.342623 8.000896 9.421263 20 C 3.976222 7.543758 9.507661 4.791884 6.230384 21 C 4.690739 8.615599 10.867732 6.118993 7.231775 22 C 6.061743 9.834942 11.684907 6.998932 8.170409 23 C 6.750406 10.111258 11.286026 6.791766 8.238105 24 C 6.282665 9.220152 9.983590 5.626050 7.374877 25 C 4.970312 7.909974 9.023274 4.493848 6.325277 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776970 4.388188 31 C 5.519012 1.357241 4.053578 3.666246 3.354640 32 H 8.264883 6.219505 6.217052 4.910570 3.113062 33 H 6.230800 2.672156 5.813065 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087182 3.347200 4.019380 36 H 2.444970 7.120245 10.554790 6.062925 6.844372 37 H 4.413351 8.617887 11.381210 6.625786 7.456196 38 H 6.757349 10.686969 12.732247 8.021288 9.016844 39 H 7.105369 9.668346 9.838973 5.800344 7.709970 40 H 4.910261 7.307735 8.011633 3.629780 5.812791 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901734 43 H 7.252862 2.556210 4.497958 5.741225 5.043751 44 H 3.699613 2.319880 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706826 2.576926 2.053897 46 H 4.227866 4.804232 5.416286 2.555832 5.204301 47 H 3.541568 4.577814 6.406881 3.897638 5.934004 48 H 4.647247 3.726995 4.682562 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783024 11.997313 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833394 0.000000 11 C 2.202429 1.316532 5.757193 11.721564 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210064 4.413990 2.959540 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698783 6.886924 3.135377 10.288303 6.730760 16 C 4.958175 6.459732 1.300751 8.866554 6.177225 17 C 6.433836 8.090425 2.300817 7.744263 7.690924 18 C 5.710566 7.604183 1.376174 6.844784 7.016962 19 C 8.855304 11.078859 6.466605 1.158954 9.960687 20 C 6.186066 8.270714 2.455428 5.378699 7.481504 21 C 7.164371 9.210761 3.726575 4.819529 8.417040 22 C 7.911261 10.037666 4.865503 3.500823 9.117653 23 C 7.799637 10.017814 5.071412 2.586639 8.976870 24 C 6.909383 9.159866 4.230097 3.503390 8.103328 25 C 6.047737 8.252120 2.851318 4.822609 7.313958 26 C 3.657749 4.167874 4.416633 11.330327 4.285458 27 C 4.038100 4.526794 5.178831 11.552568 4.491595 28 C 5.010355 4.954129 6.520974 12.879337 5.160719 29 C 5.603934 5.081531 7.184860 13.934201 5.624057 30 C 5.332535 4.753863 6.661157 13.758779 5.454144 31 C 4.410860 4.285668 5.338139 12.518361 4.806619 32 H 2.093596 2.144069 6.857738 10.847311 1.077169 33 H 3.225081 2.145468 6.092308 12.480952 3.138945 34 H 3.454152 5.367749 1.993140 8.157961 4.693504 35 H 5.072978 5.879990 3.315347 10.917316 6.017469 36 H 7.319840 8.950339 3.339854 7.701905 8.556291 37 H 7.536452 9.447121 4.069761 5.620790 8.769238 38 H 8.765146 10.843108 5.823337 3.479609 9.938042 39 H 7.111827 9.369777 4.865100 3.484919 8.239521 40 H 5.537778 7.720438 2.495066 5.635459 6.796431 41 H 3.975170 4.881315 4.934005 10.780679 4.541432 42 H 6.516892 5.768605 8.253555 14.943448 6.392982 43 H 6.087975 5.234864 7.413552 14.645066 6.117997 44 H 3.279277 3.905402 3.766908 10.645120 4.105479 45 H 2.600897 4.193050 2.688220 8.939089 3.801599 46 H 5.621116 7.058344 2.928421 9.534943 6.702695 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897775 6.796855 4.135518 11.231567 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059160 4.642819 4.775071 3.904006 4.685368 18 C 6.701575 4.261753 4.243119 3.657464 4.328555 19 C 10.729667 8.843146 8.893760 8.885359 9.193357 20 C 7.539972 5.241857 5.256239 4.914149 5.440378 21 C 8.506274 6.291216 6.504416 6.129367 6.731578 22 C 9.463027 7.367340 7.566665 7.320516 7.834363 23 C 9.560934 7.552863 7.595342 7.511086 7.870378 24 C 8.713035 6.706156 6.560956 6.562506 6.804673 25 C 7.668888 5.507045 5.307301 5.204430 5.504005 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573077 28 C 4.572008 4.768037 3.792937 4.697691 4.577414 29 C 4.599150 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664425 2.621647 1.920090 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928173 5.584988 5.825537 4.937371 5.690479 37 H 8.663959 6.453004 6.799782 6.301028 7.018439 38 H 10.278379 8.231762 8.528930 8.252392 8.813451 39 H 9.030772 7.163008 6.898063 7.032285 7.137697 40 H 7.144203 5.016991 4.583684 4.572019 4.725234 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909123 8.511749 12.921322 9.526841 30 C 5.825330 8.127927 7.909870 12.698404 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044164 8.467650 7.696365 10.057641 7.993661 33 H 5.482362 7.202611 7.028129 11.452178 8.019004 34 H 2.496700 4.242056 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724497 2.720695 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830539 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468629 8.673093 8.597227 13.567630 9.808978 44 H 3.048891 4.665106 4.601949 9.545445 5.747021 45 H 2.623881 3.921970 3.447468 7.860579 4.309534 46 H 2.745581 4.788899 4.146487 8.476578 5.019926 47 H 2.700006 4.528845 4.396401 9.376464 5.559555 48 H 3.427346 5.714997 5.377458 10.154013 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012772 9.055339 9.014340 7.910064 6.698295 27 C 8.711424 9.628094 9.391614 8.171433 7.077110 28 C 10.088306 11.009974 10.756328 9.517852 8.443356 29 C 10.818258 11.836993 11.712192 10.533792 9.381848 30 C 10.271387 11.383826 11.419649 10.339546 9.106178 31 C 8.914022 10.045514 10.136032 9.105274 7.844619 32 H 8.885824 9.449511 9.195003 8.331428 7.694821 33 H 8.971374 10.023941 10.224402 9.401939 8.275174 34 H 5.160349 6.037534 5.860441 4.727903 3.549565 35 H 6.797830 8.060858 8.379135 7.515104 6.143215 36 H 2.914579 4.237209 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100729 8.731259 7.454509 6.457854 42 H 11.893296 12.903485 12.753142 11.555290 10.422626 43 H 10.977766 12.140535 12.261848 11.232144 9.968867 44 H 6.694140 7.868465 8.214043 7.466082 6.219109 45 H 5.285873 6.338292 6.570767 5.815833 4.650904 46 H 6.373847 7.347609 7.216196 6.058003 4.837747 47 H 6.757785 7.899573 8.039804 7.069644 5.768721 48 H 7.786300 8.873262 8.855653 7.735902 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330415 6.324693 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032101 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310925 9.147173 10.505865 11.120017 10.450233 38 H 10.030582 10.650331 12.032898 12.827341 12.325732 39 H 8.136491 8.216104 9.515002 10.625646 10.571201 40 H 5.880844 6.139348 7.486937 8.480726 8.301524 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615948 4.721685 5.487569 5.324600 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335164 5.210199 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756713 9.312482 8.044106 5.277442 5.197338 37 H 9.075168 9.309814 9.028998 5.700665 6.818901 38 H 10.973170 10.250810 10.820480 7.063415 8.932385 39 H 9.408834 8.362915 9.784374 4.992139 8.045138 40 H 7.096856 7.194283 7.758568 2.737960 5.590528 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159068 6.903257 5.942122 43 H 2.128750 7.008732 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380893 3.252349 46 H 4.351816 7.433070 6.367171 2.574655 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754171 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278105 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757101 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843691 10.146959 7.394883 5.468631 42 H 10.990616 12.198400 13.898514 11.608705 9.502219 43 H 9.597981 11.071227 13.048306 11.517957 9.210507 44 H 5.527601 6.688002 8.667996 8.014696 5.811914 45 H 4.821169 5.458680 7.180096 6.351106 4.310341 46 H 5.805919 6.817169 8.371366 6.278927 3.955904 47 H 5.431195 6.953944 8.829556 7.477563 5.104179 48 H 6.719105 8.079161 9.864363 7.988275 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439967 6.187651 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676268932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277982681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2217 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1937 186. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 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 -0.000000037 0.000001329 -0.000000117 2 9 0.000001382 0.000001675 0.000000585 3 9 0.000000415 0.000000312 0.000000133 4 8 -0.000000087 -0.000000204 -0.000000089 5 7 0.000001242 -0.000000129 0.000000558 6 7 0.000001517 -0.000001172 0.000000757 7 7 0.000002213 -0.000000832 0.000001164 8 7 -0.000000453 0.000000172 -0.000000424 9 7 -0.000002344 -0.000003385 -0.000001068 10 6 0.000001943 -0.000001096 0.000000815 11 6 0.000002214 0.000000058 0.000000961 12 6 0.000000884 0.000000140 0.000000438 13 6 0.000000304 0.000000469 0.000000107 14 6 -0.000000100 0.000001104 0.000000006 15 6 -0.000000784 0.000001346 -0.000000371 16 6 -0.000000656 0.000001005 -0.000000338 17 6 -0.000000646 0.000000703 -0.000000384 18 6 -0.000000965 -0.000000016 0.000000024 19 6 -0.000002296 -0.000002668 -0.000001154 20 6 -0.000001110 -0.000000666 -0.000000575 21 6 -0.000001190 -0.000000904 -0.000000534 22 6 -0.000001442 -0.000001619 -0.000000737 23 6 -0.000001735 -0.000002099 -0.000000801 24 6 -0.000001738 -0.000001861 -0.000000710 25 6 -0.000001374 -0.000001187 -0.000000617 26 6 0.000000546 0.000000811 0.000000224 27 6 0.000000313 0.000000404 0.000000229 28 6 0.000000597 0.000000676 0.000000303 29 6 0.000001042 0.000001324 0.000000491 30 6 0.000001296 0.000001623 0.000000707 31 6 0.000001098 0.000001334 0.000000514 32 1 0.000001984 -0.000001878 0.000000954 33 1 0.000002334 0.000000482 0.000001109 34 1 -0.000000334 -0.000000348 -0.000000121 35 1 0.000000269 0.000001591 0.000000122 36 1 -0.000000666 0.000000741 -0.000000351 37 1 -0.000000967 -0.000000513 -0.000000452 38 1 -0.000001554 -0.000001725 -0.000000743 39 1 -0.000001979 -0.000002231 -0.000000927 40 1 -0.000001375 -0.000001007 -0.000000705 41 1 0.000000006 -0.000000095 -0.000000009 42 1 0.000001266 0.000001488 0.000000576 43 1 0.000001710 0.000002108 0.000000788 44 1 0.000001254 0.000000722 0.000000577 45 1 0.000000751 -0.000000123 0.000000389 46 1 -0.000001082 0.000000806 -0.000000520 47 1 -0.000001061 0.000001779 -0.000000511 48 1 -0.000000602 0.000001554 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000052 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= -4.41D-11 DEPred=-1.01D-12 R= 4.35D+01 Trust test= 4.35D+01 RLast= 9.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00178 0.00280 0.00356 0.00691 Eigenvalues --- 0.00858 0.01136 0.01333 0.01691 0.01744 Eigenvalues --- 0.01832 0.01872 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02428 Eigenvalues --- 0.02518 0.02632 0.02903 0.03751 0.04574 Eigenvalues --- 0.04953 0.05015 0.05370 0.05466 0.05591 Eigenvalues --- 0.05701 0.05986 0.06476 0.06742 0.07312 Eigenvalues --- 0.07619 0.08184 0.08342 0.09545 0.12786 Eigenvalues --- 0.14793 0.15607 0.15792 0.15922 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16083 0.16188 0.16741 0.17197 Eigenvalues --- 0.19089 0.19554 0.20894 0.22040 0.22236 Eigenvalues --- 0.22805 0.22920 0.23023 0.23784 0.24135 Eigenvalues --- 0.24405 0.24610 0.24901 0.24991 0.25007 Eigenvalues --- 0.25560 0.25645 0.25938 0.26155 0.27546 Eigenvalues --- 0.29635 0.29766 0.30441 0.30913 0.32260 Eigenvalues --- 0.33567 0.34485 0.34764 0.34990 0.35038 Eigenvalues --- 0.35111 0.35168 0.35411 0.35853 0.35952 Eigenvalues --- 0.35990 0.36017 0.36025 0.36043 0.36197 Eigenvalues --- 0.36466 0.36476 0.36551 0.37246 0.38336 Eigenvalues --- 0.39169 0.41021 0.41563 0.42485 0.42929 Eigenvalues --- 0.43483 0.44150 0.46132 0.46392 0.47126 Eigenvalues --- 0.47276 0.47595 0.47904 0.48009 0.48337 Eigenvalues --- 0.48833 0.50096 0.50871 0.52288 0.52826 Eigenvalues --- 0.53160 0.53707 0.54843 0.56090 0.60897 Eigenvalues --- 0.63940 0.69462 1.29053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.27905509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46826218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 -0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00002 -0.00002 3.13445 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 0.00000 0.00000 -0.00002 -0.00002 1.20416 D6 -0.89368 -0.00000 0.00000 -0.00002 -0.00002 -0.89370 D7 -2.97416 0.00000 0.00000 -0.00002 -0.00002 -2.97418 D8 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 -0.00000 -0.00000 -3.07261 D13 0.07981 0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76820 0.00000 0.00000 0.00001 0.00001 2.76821 D16 0.71942 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67889 -0.00000 0.00000 0.00001 0.00001 1.67890 D18 -0.45904 -0.00000 0.00000 0.00001 0.00001 -0.45902 D19 -2.50781 -0.00000 0.00000 0.00001 0.00001 -2.50780 D20 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14012 D28 0.01029 0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.23290 -0.00000 0.00000 0.00000 0.00000 1.23290 D31 -2.93660 0.00000 0.00000 0.00000 0.00000 -2.93659 D32 -0.82672 -0.00000 0.00000 0.00000 0.00000 -0.82672 D33 -2.93929 -0.00000 0.00000 0.00000 0.00000 -2.93929 D34 -0.82560 -0.00000 0.00000 0.00000 0.00000 -0.82560 D35 1.28428 -0.00000 0.00000 0.00000 0.00000 1.28428 D36 -0.85596 0.00000 0.00000 0.00000 0.00000 -0.85596 D37 1.25774 0.00000 0.00000 0.00000 0.00000 1.25774 D38 -2.91557 0.00000 0.00000 0.00000 0.00000 -2.91557 D39 -0.97090 0.00000 0.00000 -0.00000 -0.00000 -0.97091 D40 1.15429 -0.00000 0.00000 -0.00000 -0.00000 1.15429 D41 -3.06637 0.00000 0.00000 -0.00000 -0.00000 -3.06638 D42 -3.07779 0.00000 0.00000 -0.00001 -0.00001 -3.07779 D43 -0.95259 -0.00000 0.00000 -0.00001 -0.00001 -0.95260 D44 1.10993 0.00000 0.00000 -0.00000 -0.00000 1.10992 D45 1.08002 0.00000 0.00000 -0.00001 -0.00001 1.08001 D46 -3.07797 -0.00000 0.00000 -0.00000 -0.00000 -3.07797 D47 -1.01545 0.00000 0.00000 -0.00000 -0.00000 -1.01545 D48 0.07626 0.00000 0.00000 0.00000 0.00000 0.07626 D49 -3.07017 0.00000 0.00000 0.00000 0.00000 -3.07017 D50 2.16686 -0.00000 0.00000 0.00000 0.00000 2.16686 D51 -0.97957 -0.00000 0.00000 0.00000 0.00000 -0.97957 D52 -2.01347 0.00000 0.00000 0.00000 0.00000 -2.01347 D53 1.12329 0.00000 0.00000 0.00000 0.00000 1.12329 D54 1.01697 0.00000 0.00000 -0.00001 -0.00001 1.01696 D55 3.11250 0.00000 0.00000 -0.00001 -0.00001 3.11249 D56 -1.07344 0.00000 0.00000 -0.00001 -0.00001 -1.07345 D57 -1.10901 -0.00000 0.00000 -0.00001 -0.00001 -1.10902 D58 0.98651 -0.00000 0.00000 -0.00001 -0.00001 0.98650 D59 3.08377 -0.00000 0.00000 -0.00001 -0.00001 3.08375 D60 3.09249 0.00000 0.00000 -0.00001 -0.00001 3.09248 D61 -1.09517 0.00000 0.00000 -0.00001 -0.00001 -1.09518 D62 1.00208 0.00000 0.00000 -0.00001 -0.00001 1.00207 D63 2.29720 0.00000 0.00000 0.00006 0.00006 2.29726 D64 -0.85219 0.00000 0.00000 0.00004 0.00004 -0.85215 D65 -1.84662 0.00000 0.00000 0.00006 0.00006 -1.84656 D66 1.28718 0.00000 0.00000 0.00004 0.00004 1.28723 D67 0.24518 0.00000 0.00000 0.00006 0.00006 0.24523 D68 -2.90421 0.00000 0.00000 0.00004 0.00004 -2.90417 D69 -0.01011 -0.00000 0.00000 0.00000 0.00000 -0.01011 D70 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D71 3.10927 0.00000 0.00000 0.00001 0.00001 3.10928 D72 -0.02201 0.00000 0.00000 0.00001 0.00001 -0.02201 D73 2.91906 0.00000 0.00000 0.00008 0.00008 2.91914 D74 -0.22236 0.00000 0.00000 0.00008 0.00008 -0.22228 D75 -0.23335 0.00000 0.00000 0.00009 0.00009 -0.23327 D76 2.90842 0.00000 0.00000 0.00009 0.00009 2.90850 D77 3.13393 -0.00000 0.00000 0.00000 0.00000 3.13393 D78 -0.02430 0.00000 0.00000 0.00001 0.00001 -0.02429 D79 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D80 3.11712 0.00000 0.00000 0.00001 0.00001 3.11713 D81 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D82 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D83 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D84 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D87 -3.11982 0.00000 0.00000 -0.00001 -0.00001 -3.11982 D88 0.01344 -0.00000 0.00000 -0.00000 -0.00000 0.01344 D89 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00618 -0.00000 0.00000 -0.00000 -0.00000 0.00618 D92 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D93 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.725351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900752 8.092243 6.695080 2 9 0 -1.721924 11.017738 3.033594 3 9 0 2.311640 9.208246 -0.085609 4 8 0 1.182221 8.320688 4.471574 5 7 0 1.081417 11.279508 4.988721 6 7 0 2.355838 11.068341 5.374923 7 7 0 2.181737 13.006201 4.224077 8 7 0 -0.474767 7.323571 6.509818 9 7 0 3.565085 4.010619 12.040707 10 6 0 2.971567 12.130572 4.894027 11 6 0 0.999611 12.431898 4.301584 12 6 0 0.044995 10.310209 5.235656 13 6 0 0.064274 9.133265 4.230942 14 6 0 -1.252593 8.310153 4.388837 15 6 0 -1.247123 7.079970 3.480816 16 6 0 -1.420938 7.886520 5.817140 17 6 0 -2.169468 7.369919 8.065324 18 6 0 -0.874249 7.027255 7.792965 19 6 0 2.814081 4.523636 11.322389 20 6 0 0.071297 6.388397 8.713541 21 6 0 -0.192614 6.308515 10.084377 22 6 0 0.700441 5.696632 10.942101 23 6 0 1.887092 5.154687 10.438787 24 6 0 2.164440 5.234503 9.071861 25 6 0 1.261926 5.846057 8.221783 26 6 0 0.183824 9.635112 2.804464 27 6 0 1.216996 9.191687 1.985622 28 6 0 1.306584 9.651795 0.684935 29 6 0 0.400621 10.547858 0.149012 30 6 0 -0.631534 11.001423 0.958259 31 6 0 -0.717785 10.539245 2.255871 32 1 0 4.028195 12.282091 5.038503 33 1 0 0.071210 12.800433 3.897941 34 1 0 1.026347 7.880738 5.322881 35 1 0 -2.084119 8.960774 4.117944 36 1 0 -2.727468 7.222394 8.973500 37 1 0 -1.096513 6.741248 10.489443 38 1 0 0.491341 5.641003 12.000442 39 1 0 3.082004 4.815901 8.684694 40 1 0 1.469499 5.903167 7.163704 41 1 0 1.944159 8.495990 2.372351 42 1 0 0.507729 10.883007 -0.871663 43 1 0 -1.364371 11.708345 0.598552 44 1 0 -0.909845 10.827900 5.198386 45 1 0 0.190858 9.913819 6.237838 46 1 0 -0.389502 6.452581 3.715188 47 1 0 -2.156714 6.498648 3.621135 48 1 0 -1.184109 7.378509 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832664 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654765 4.216151 4.778207 0.000000 5 N 5.378475 3.427793 5.617151 3.005365 0.000000 6 N 6.183180 4.702396 5.768822 3.121380 1.348293 7 N 7.488961 4.539803 5.745844 4.797324 2.185601 8 N 2.551584 5.223639 7.403764 2.809678 4.514962 9 N 9.329653 12.576974 13.252697 9.030310 10.427649 10 C 7.350920 5.169959 5.811391 4.230300 2.075077 11 C 6.306683 3.318795 5.600072 4.118772 1.344191 12 C 3.965692 2.910615 5.887942 2.415636 1.440378 13 C 3.993380 2.859263 4.867122 1.402851 2.493024 14 C 2.843004 3.063980 5.790595 2.436243 3.824204 15 C 3.753756 3.991423 5.469344 2.902188 5.033090 16 C 1.732902 4.200387 7.107850 2.962345 4.296560 17 C 1.712920 6.230986 9.481427 5.005279 5.942947 18 C 2.538949 6.268502 8.773741 4.115055 5.456196 19 C 8.173510 11.465288 12.342626 8.000889 9.421215 20 C 3.976223 7.543755 9.507666 4.791888 6.230377 21 C 4.690739 8.615632 10.867766 6.119034 7.231850 22 C 6.061743 9.834964 11.684938 6.998964 8.170458 23 C 6.750409 10.111243 11.286030 6.791762 8.238068 24 C 6.282670 9.220103 9.983564 5.626005 7.374759 25 C 4.970318 7.909927 9.023246 4.493798 6.325161 26 C 5.199226 2.365593 3.614185 2.346010 2.877618 27 C 6.351663 3.615239 2.342758 2.634352 3.660052 28 C 7.500382 4.068643 1.341868 4.015712 4.606812 29 C 7.731761 3.612035 2.345549 4.925011 4.941819 30 C 6.820835 2.344404 3.601030 4.776969 4.388183 31 C 5.519034 1.357241 4.053578 3.666246 3.354636 32 H 8.264949 6.219495 6.217041 4.910569 3.113061 33 H 6.230859 2.672158 5.813089 4.650970 2.126860 34 H 4.165306 4.757583 5.715419 0.970864 3.415602 35 H 2.839519 2.353317 6.087182 3.347200 4.019378 36 H 2.444967 7.120270 10.554793 6.062941 6.844432 37 H 4.413349 8.617958 11.381270 6.625859 7.456348 38 H 6.757347 10.687011 12.732295 8.021339 9.016938 39 H 7.105375 9.668270 9.838921 5.800266 7.709785 40 H 4.910270 7.307655 8.011572 3.629669 5.812590 41 H 6.505548 4.498513 2.585327 2.240093 3.916336 42 H 8.755668 4.498948 2.583951 5.964110 5.901731 43 H 7.252884 2.556210 4.497958 5.741225 5.043745 44 H 3.699678 2.319879 6.397018 3.345312 2.052568 45 H 3.617355 3.891600 6.706827 2.576927 2.053898 46 H 4.227839 4.804225 5.416264 2.555829 5.204298 47 H 3.541508 4.577818 6.406876 3.897636 5.934004 48 H 4.647212 3.726986 4.682562 3.260527 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829453 6.676369 0.000000 9 N 9.782964 11.997243 7.608337 0.000000 10 C 1.318605 1.356241 6.131498 10.833325 0.000000 11 C 2.202429 1.316531 5.757177 11.721502 2.080961 12 C 2.436013 3.585712 3.288411 9.918900 3.463417 13 C 3.210059 4.413993 2.959533 9.974448 4.227989 14 C 4.647660 5.820192 2.465141 10.012349 5.717898 15 C 5.698778 6.886925 3.135400 10.288343 6.730757 16 C 4.958183 6.459740 1.300751 8.866556 6.177234 17 C 6.433893 8.090478 2.300816 7.744267 7.690981 18 C 5.710584 7.604197 1.376174 6.844786 7.016979 19 C 8.855253 11.078799 6.466606 1.158954 9.960628 20 C 6.186064 8.270706 2.455429 5.378700 7.481500 21 C 7.164462 9.210845 3.726583 4.819529 8.417134 22 C 7.911326 10.037723 4.865509 3.500823 9.117719 23 C 7.799599 10.017769 5.071413 2.586639 8.976827 24 C 6.909244 9.159727 4.230093 3.503390 8.103180 25 C 6.047604 8.251992 2.851311 4.822609 7.313820 26 C 3.657738 4.167877 4.416629 11.330315 4.285453 27 C 4.038088 4.526800 5.178829 11.552564 4.491591 28 C 5.010341 4.954135 6.520974 12.879334 5.160713 29 C 5.603920 5.081533 7.184858 13.934193 5.624048 30 C 5.332522 4.753861 6.661154 13.758765 5.454134 31 C 4.410848 4.285666 5.338134 12.518344 4.806610 32 H 2.093596 2.144069 6.857722 10.847238 1.077169 33 H 3.225081 2.145468 6.092291 12.480891 3.138945 34 H 3.454138 5.367743 1.993138 8.157953 4.693494 35 H 5.072974 5.879989 3.315345 10.917313 6.017466 36 H 7.319909 8.950404 3.339854 7.701914 8.556361 37 H 7.536629 9.447294 4.069777 5.620788 8.769423 38 H 8.765264 10.843221 5.823346 3.479608 9.938168 39 H 7.111604 9.369557 4.865092 3.484920 8.239282 40 H 5.537541 7.720219 2.495052 5.635457 6.796192 41 H 3.975161 4.881325 4.934005 10.780680 4.541432 42 H 6.516878 5.768607 8.253554 14.943442 6.392973 43 H 6.087963 5.234859 7.413549 14.645048 6.117986 44 H 3.279278 3.905401 3.766891 10.645077 4.105478 45 H 2.600901 4.193049 2.688199 8.939041 3.801601 46 H 5.621108 7.058341 2.928455 9.534999 6.702689 47 H 6.657402 7.844357 3.442955 10.479431 7.722571 48 H 5.897773 6.796858 4.135540 11.231613 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429406 1.547585 0.000000 14 C 4.697746 2.530032 1.560956 0.000000 15 C 5.862133 3.896598 2.549210 1.529014 0.000000 16 C 5.368093 2.891600 2.505245 1.499285 2.477731 17 C 7.059208 4.642862 4.775089 3.904005 4.685350 18 C 6.701586 4.261763 4.243126 3.657467 4.328562 19 C 10.729613 8.843109 8.893747 8.885364 9.193394 20 C 7.539963 5.241850 5.256239 4.914153 5.440397 21 C 8.506346 6.291273 6.504453 6.129379 6.731579 22 C 9.463074 7.367375 7.566691 7.320527 7.834374 23 C 9.560893 7.552834 7.595333 7.511091 7.870412 24 C 8.712914 6.706065 6.560910 6.562504 6.804726 25 C 7.668772 5.506953 5.307251 5.204426 5.504056 26 C 3.275498 2.526999 1.516899 2.515760 3.005630 27 C 3.988722 3.631446 2.524607 3.556883 3.573071 28 C 4.572019 4.768037 3.792937 4.697689 4.577406 29 C 4.599158 5.104596 4.333169 5.071150 5.083525 30 C 3.985563 4.385384 3.832051 4.404261 4.703194 31 C 3.273610 3.084381 2.547410 3.131200 3.707731 32 H 3.120547 4.448941 5.126395 6.639660 7.570828 33 H 1.077346 2.826904 3.682263 4.707022 5.885210 34 H 4.664420 2.621639 1.920089 2.500081 3.033661 35 H 4.646699 2.757423 2.158267 1.090012 2.154975 36 H 7.928231 5.585036 5.825557 4.937369 5.690456 37 H 8.664111 6.453123 6.799854 6.301049 7.018424 38 H 10.278473 8.231831 8.528975 8.252406 8.813451 39 H 9.030582 7.162870 6.897988 7.032277 7.137765 40 H 7.144008 5.016832 4.583589 4.572008 4.725311 41 H 4.483913 3.885451 2.719273 3.784174 3.663070 42 H 5.422499 6.151551 5.412470 6.114832 6.040420 43 H 4.452459 5.044188 4.676144 5.091804 5.453719 44 H 2.650110 1.086790 2.180974 2.666814 4.136519 45 H 3.277786 1.087552 2.157063 2.841496 4.207097 46 H 6.166500 4.169161 2.767306 2.156224 1.088145 47 H 6.754913 4.688518 3.499408 2.165260 1.088569 48 H 5.812573 4.236035 2.803510 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222856 1.367183 0.000000 19 C 7.717003 6.598906 5.685835 0.000000 20 C 3.586123 2.530731 1.466171 4.219750 0.000000 21 C 4.712557 3.018461 2.496354 3.709270 1.398292 22 C 5.963312 4.394555 3.763943 2.447042 2.416783 23 C 6.305996 5.195792 4.258155 1.427686 2.792065 24 C 5.520991 4.935168 3.752755 2.447905 2.416840 25 C 4.140477 3.757805 2.478378 3.711030 1.397696 26 C 3.835238 6.192392 5.727616 10.276210 6.743220 27 C 4.831427 7.193730 6.540895 10.560142 7.378073 28 C 6.074134 8.471129 7.884690 11.904872 8.754097 29 C 6.521386 8.909133 8.511755 12.921316 9.526843 30 C 5.825333 8.127941 7.909875 12.698393 9.050877 31 C 4.495999 6.775083 6.558808 11.439553 7.717104 32 H 7.044172 8.467709 7.696384 10.057580 7.993659 33 H 5.482369 7.202652 7.028136 11.452124 8.018992 34 H 2.496704 4.242070 3.231411 7.103536 3.825674 35 H 2.116861 4.256749 4.325282 9.776737 5.690559 36 H 3.480042 1.076064 2.205937 6.596160 2.931930 37 H 4.821547 2.724484 2.720697 4.572128 2.154556 38 H 6.850721 5.055118 4.635666 2.665218 3.396874 39 H 6.158575 5.872358 4.619222 2.667328 3.396753 40 H 3.755203 4.025712 2.674453 4.583194 2.142992 41 H 4.854060 7.113360 6.283603 9.830541 6.939759 42 H 7.578838 9.968897 9.583970 13.944740 10.595666 43 H 6.468633 8.673108 8.597233 13.567616 9.808978 44 H 3.048899 4.665148 4.601957 9.545406 5.747012 45 H 2.623892 3.922023 3.447481 7.860536 4.309525 46 H 2.745586 4.788890 4.146504 8.476631 5.019959 47 H 2.699999 4.528807 4.396398 9.376502 5.559567 48 H 3.427345 5.714980 5.377466 10.154055 6.478014 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781078 2.419640 1.397061 0.000000 25 C 2.408072 2.781676 2.404980 1.382448 0.000000 26 C 8.012808 9.055366 9.014334 7.910023 6.698253 27 C 8.711459 9.628124 9.391613 8.171398 7.077074 28 C 10.088341 11.010003 10.756328 9.517820 8.443323 29 C 10.818292 11.837021 11.712188 10.533757 9.381813 30 C 10.271420 11.383851 11.419641 10.339506 9.106139 31 C 8.914056 10.045539 10.136022 9.105231 7.844576 32 H 8.885927 9.449586 9.194959 8.331270 7.694677 33 H 8.971433 10.023978 10.224360 9.401828 8.275069 34 H 5.160387 6.037563 5.860437 4.727861 3.549515 35 H 6.797838 8.060864 8.379133 7.515095 6.143206 36 H 2.914567 4.237204 5.264659 5.281302 4.286565 37 H 1.080912 2.127244 3.379592 3.861818 3.392032 38 H 2.141185 1.080233 2.150207 3.397218 3.861879 39 H 3.861364 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138017 1.079759 41 H 8.296155 9.100761 8.731262 7.454479 6.457820 42 H 11.893330 12.903514 12.753140 11.555257 10.422593 43 H 10.977799 12.140559 12.261838 11.232102 9.968827 44 H 6.694189 7.868494 8.214012 7.465998 6.219025 45 H 5.285937 6.338330 6.570732 5.815730 4.650797 46 H 6.373860 7.347633 7.216245 6.058076 4.837818 47 H 6.757762 7.899565 8.039837 7.069714 5.768790 48 H 7.786307 8.873278 8.855690 7.735956 6.465872 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174612 5.174313 5.768810 6.330401 6.324680 33 H 3.350766 4.241796 4.665134 4.386009 3.517387 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706202 3.936683 4.874416 4.944208 4.032103 36 H 7.235595 8.262406 9.532884 9.935555 9.105937 37 H 8.310994 9.147237 10.505928 11.120081 10.450300 38 H 10.030628 10.650379 12.032945 12.827387 12.325776 39 H 8.136421 8.216041 9.514942 10.625583 10.571133 40 H 5.880761 6.139272 7.486868 8.480658 8.301452 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452812 46 H 3.359558 3.615929 4.721664 5.487550 5.324585 47 H 3.997809 4.616198 5.527933 5.915379 5.449042 48 H 2.664454 3.042319 3.799657 4.217366 3.951504 31 32 33 34 35 31 C 0.000000 32 H 5.771038 0.000000 33 H 2.903769 4.150578 0.000000 34 H 4.417715 5.335154 5.210196 0.000000 35 H 2.797455 7.017048 4.408722 3.506188 0.000000 36 H 7.756731 9.312557 8.044155 5.277458 5.197335 37 H 9.075237 9.310012 9.029131 5.700731 6.818920 38 H 10.973214 10.250950 10.820559 7.063460 8.932394 39 H 9.408763 8.362653 9.784204 4.992067 8.045123 40 H 7.096777 7.194031 7.758396 2.737846 5.590511 41 H 3.357738 5.078004 4.935949 3.150641 4.414764 42 H 3.376615 7.020056 5.159089 6.903258 5.942124 43 H 2.128750 7.008718 3.760255 6.533407 4.522533 44 H 2.962871 5.150192 2.558225 3.528471 2.456102 45 H 4.131930 4.666077 3.717792 2.380883 3.252348 46 H 4.351804 7.433061 6.367172 2.574673 3.053681 47 H 4.501209 8.585467 6.689751 3.864970 2.512797 48 H 3.200021 7.614892 5.754176 3.670530 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.278068 0.000000 38 H 4.692963 2.452538 0.000000 39 H 6.294806 4.942074 4.287950 0.000000 40 H 4.757126 4.283380 4.941615 2.468953 0.000000 41 H 8.186654 8.843754 10.147008 7.394823 5.468555 42 H 10.990625 12.198463 13.898561 11.608645 9.502154 43 H 9.597998 11.071293 13.048349 11.517888 9.210436 44 H 5.527650 6.688113 8.668056 8.014570 5.811777 45 H 4.821228 5.458816 7.180171 6.350952 4.310160 46 H 5.805906 6.817164 8.371379 6.279018 3.956008 47 H 5.431149 6.953887 8.829527 7.477663 5.104294 48 H 6.719081 8.079154 9.864371 7.988344 5.618722 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380045 6.439946 6.187637 4.649091 4.322123 47 H 4.729270 6.819611 6.074928 4.773345 4.901186 48 H 3.322479 5.107255 4.707012 4.427713 4.772083 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392632 0.0703521 0.0656626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673845578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275559415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000027 -0.000028 0.000036 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 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 -0.000000292 0.000001562 -0.000000018 2 9 0.000001278 0.000001689 0.000000692 3 9 0.000000326 0.000000362 0.000000202 4 8 -0.000000005 -0.000000270 0.000000096 5 7 0.000001366 -0.000000396 0.000000739 6 7 0.000001338 -0.000000768 0.000000934 7 7 0.000002532 -0.000000484 0.000001403 8 7 -0.000000691 0.000000199 -0.000000293 9 7 -0.000002573 -0.000003274 -0.000001262 10 6 0.000001935 -0.000001481 0.000000464 11 6 0.000001971 -0.000000353 0.000000941 12 6 0.000001097 0.000000125 0.000000349 13 6 0.000000204 0.000000649 0.000000225 14 6 0.000000096 0.000001134 -0.000000120 15 6 -0.000000788 0.000001328 -0.000000278 16 6 -0.000000321 0.000000546 0.000000067 17 6 -0.000000686 0.000000647 -0.000000304 18 6 -0.000000700 0.000000131 -0.000000669 19 6 -0.000001692 -0.000003024 -0.000000654 20 6 -0.000001138 -0.000000653 -0.000000453 21 6 -0.000001186 -0.000000846 -0.000000609 22 6 -0.000001641 -0.000001434 -0.000000740 23 6 -0.000001903 -0.000002027 -0.000000787 24 6 -0.000001862 -0.000001830 -0.000001077 25 6 -0.000001414 -0.000001205 -0.000000770 26 6 0.000000713 0.000000607 0.000000256 27 6 0.000000439 0.000000310 0.000000161 28 6 0.000000511 0.000000754 0.000000217 29 6 0.000001213 0.000001223 0.000000478 30 6 0.000001337 0.000001609 0.000000604 31 6 0.000000951 0.000001486 0.000000441 32 1 0.000002010 -0.000001839 0.000000967 33 1 0.000002198 0.000000660 0.000000991 34 1 -0.000000364 -0.000000300 -0.000000265 35 1 0.000000158 0.000001669 0.000000070 36 1 -0.000000686 0.000000700 -0.000000288 37 1 -0.000000937 -0.000000453 -0.000000449 38 1 -0.000001510 -0.000001724 -0.000000654 39 1 -0.000001908 -0.000002314 -0.000000908 40 1 -0.000001424 -0.000001045 -0.000000600 41 1 -0.000000036 -0.000000023 0.000000023 42 1 0.000001268 0.000001482 0.000000613 43 1 0.000001664 0.000002132 0.000000807 44 1 0.000001160 0.000000753 0.000000543 45 1 0.000000745 -0.000000150 0.000000292 46 1 -0.000001116 0.000000832 -0.000000530 47 1 -0.000001090 0.000001777 -0.000000514 48 1 -0.000000545 0.000001529 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000074 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= 9.14D-11 DEPred=-3.73D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00228 0.00271 0.00351 0.00682 Eigenvalues --- 0.00851 0.01137 0.01335 0.01689 0.01739 Eigenvalues --- 0.01829 0.01870 0.01936 0.02113 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02268 0.02274 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02430 Eigenvalues --- 0.02518 0.02631 0.02903 0.03746 0.04573 Eigenvalues --- 0.04903 0.05010 0.05366 0.05453 0.05593 Eigenvalues --- 0.05701 0.05992 0.06470 0.06735 0.07234 Eigenvalues --- 0.07556 0.08181 0.08289 0.09540 0.12782 Eigenvalues --- 0.14765 0.15556 0.15799 0.15921 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16088 0.16179 0.16730 0.17190 Eigenvalues --- 0.19091 0.19572 0.20925 0.22041 0.22178 Eigenvalues --- 0.22805 0.22883 0.23027 0.23799 0.24116 Eigenvalues --- 0.24405 0.24609 0.24880 0.24988 0.25006 Eigenvalues --- 0.25480 0.25643 0.25932 0.26170 0.27539 Eigenvalues --- 0.29573 0.29762 0.30415 0.30918 0.32245 Eigenvalues --- 0.33553 0.34461 0.34758 0.34989 0.35039 Eigenvalues --- 0.35110 0.35162 0.35407 0.35852 0.35951 Eigenvalues --- 0.35990 0.36017 0.36025 0.36041 0.36194 Eigenvalues --- 0.36461 0.36473 0.36534 0.37257 0.38330 Eigenvalues --- 0.39170 0.40967 0.41570 0.42508 0.42923 Eigenvalues --- 0.43432 0.44121 0.46129 0.46353 0.47118 Eigenvalues --- 0.47271 0.47603 0.47917 0.48007 0.48336 Eigenvalues --- 0.48824 0.50046 0.50826 0.52222 0.52860 Eigenvalues --- 0.53163 0.53707 0.54846 0.56051 0.60884 Eigenvalues --- 0.63940 0.69413 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.38451005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40626 0.59374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.85974 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 0.00000 -0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89975 0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 -0.00000 0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 -0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 -0.00000 0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 0.00000 -0.00000 2.20818 A48 2.11615 -0.00000 -0.00000 0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 -0.00000 0.00000 -0.00000 2.09155 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 2.09711 -0.00000 -0.00000 0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 0.00000 2.07755 A54 2.09082 -0.00000 -0.00000 0.00000 -0.00000 2.09082 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.619549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900734 8.092277 6.695090 2 9 0 -1.721937 11.017719 3.033580 3 9 0 2.311665 9.208266 -0.085595 4 8 0 1.182231 8.320706 4.471584 5 7 0 1.081392 11.279524 4.988725 6 7 0 2.355811 11.068374 5.374945 7 7 0 2.181704 13.006222 4.224079 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565067 4.010568 12.040692 10 6 0 2.971535 12.130607 4.894045 11 6 0 0.999582 12.431907 4.301577 12 6 0 0.044978 10.310215 5.235655 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252584 8.310144 4.388833 15 6 0 -1.247093 7.079956 3.480819 16 6 0 -1.420931 7.886519 5.817138 17 6 0 -2.169451 7.369952 8.065333 18 6 0 -0.874241 7.027263 7.792966 19 6 0 2.814069 4.523596 11.322377 20 6 0 0.071301 6.388395 8.713539 21 6 0 -0.192575 6.308578 10.084385 22 6 0 0.700476 5.696684 10.942107 23 6 0 1.887085 5.154661 10.438778 24 6 0 2.164398 5.234412 9.071841 25 6 0 1.261890 5.845980 8.221767 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217009 9.191700 1.985629 28 6 0 1.306600 9.651805 0.684942 29 6 0 0.400629 10.547857 0.149011 30 6 0 -0.631536 11.001412 0.958252 31 6 0 -0.717788 10.539236 2.255865 32 1 0 4.028160 12.282138 5.038532 33 1 0 0.071182 12.800430 3.897920 34 1 0 1.026353 7.880748 5.322886 35 1 0 -2.084115 8.960754 4.117931 36 1 0 -2.727445 7.222439 8.973515 37 1 0 -1.096439 6.741375 10.489460 38 1 0 0.491404 5.641105 12.000456 39 1 0 3.081931 4.815751 8.684664 40 1 0 1.469435 5.903041 7.163679 41 1 0 1.944179 8.496012 2.372365 42 1 0 0.507739 10.883004 -0.871664 43 1 0 -1.364379 11.708324 0.598538 44 1 0 -0.909867 10.827897 5.198378 45 1 0 0.190839 9.913828 6.237838 46 1 0 -0.389472 6.452574 3.715207 47 1 0 -2.156683 6.498629 3.621130 48 1 0 -1.184067 7.378488 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832641 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654756 4.216150 4.778208 0.000000 5 N 5.378434 3.427797 5.617153 3.005363 0.000000 6 N 6.183139 4.702402 5.768834 3.121383 1.348293 7 N 7.488920 4.539807 5.745837 4.797318 2.185601 8 N 2.551584 5.223643 7.403763 2.809681 4.514974 9 N 9.329652 12.576989 13.252695 9.030315 10.427685 10 C 7.350879 5.169964 5.811395 4.230299 2.075077 11 C 6.306644 3.318797 5.600062 4.118766 1.344191 12 C 3.965655 2.910615 5.887942 2.415636 1.440378 13 C 3.993365 2.859263 4.867123 1.402851 2.493024 14 C 2.843006 3.063978 5.790596 2.436244 3.824204 15 C 3.753779 3.991426 5.469349 2.902187 5.033091 16 C 1.732902 4.200383 7.107851 2.962345 4.296555 17 C 1.712920 6.230972 9.481425 5.005270 5.942916 18 C 2.538949 6.268499 8.773739 4.115051 5.456188 19 C 8.173508 11.465301 12.342624 8.000893 9.421246 20 C 3.976222 7.543757 9.507663 4.791886 6.230383 21 C 4.690739 8.615614 10.867746 6.119010 7.231808 22 C 6.061743 9.834952 11.684920 6.998946 8.170432 23 C 6.750407 10.111253 11.286027 6.791764 8.238092 24 C 6.282667 9.220132 9.983579 5.626031 7.374830 25 C 4.970315 7.909955 9.023262 4.493827 6.325230 26 C 5.199215 2.365593 3.614185 2.346011 2.877621 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500377 4.068643 1.341868 4.015713 4.606814 29 C 7.731753 3.612035 2.345549 4.925012 4.941822 30 C 6.820823 2.344404 3.601030 4.776969 4.388187 31 C 5.519020 1.357241 4.053578 3.666246 3.354639 32 H 8.264907 6.219502 6.217051 4.910569 3.113062 33 H 6.230823 2.672156 5.813071 4.650962 2.126860 34 H 4.165297 4.757584 5.715418 0.970864 3.415608 35 H 2.839519 2.353315 6.087181 3.347200 4.019380 36 H 2.444968 7.120254 10.554791 6.062931 6.844394 37 H 4.413350 8.617918 11.381235 6.625817 7.456261 38 H 6.757348 10.686988 12.732267 8.021310 9.016886 39 H 7.105372 9.668314 9.838950 5.800311 7.709895 40 H 4.910265 7.307701 8.011606 3.629733 5.812708 41 H 6.505546 4.498513 2.585328 2.240094 3.916335 42 H 8.755662 4.498949 2.583950 5.964111 5.901734 43 H 7.252870 2.556210 4.497958 5.741225 5.043749 44 H 3.699637 2.319879 6.397018 3.345311 2.052568 45 H 3.617313 3.891601 6.706827 2.576926 2.053897 46 H 4.227855 4.804230 5.416279 2.555832 5.204301 47 H 3.541546 4.577815 6.406878 3.897638 5.934004 48 H 4.647235 3.726993 4.682560 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676380 0.000000 9 N 9.783002 11.997288 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833369 0.000000 11 C 2.202429 1.316531 5.757188 11.721542 2.080961 12 C 2.436013 3.585712 3.288423 9.918927 3.463417 13 C 3.210063 4.413990 2.959538 9.974457 4.227989 14 C 4.647663 5.820191 2.465138 10.012346 5.717898 15 C 5.698782 6.886923 3.135384 10.288316 6.730758 16 C 4.958178 6.459735 1.300751 8.866555 6.177228 17 C 6.433857 8.090446 2.300817 7.744265 7.690945 18 C 5.710573 7.604189 1.376174 6.844785 7.016969 19 C 8.855285 11.078838 6.466606 1.158954 9.960666 20 C 6.186066 8.270712 2.455429 5.378700 7.481503 21 C 7.164410 9.210799 3.726579 4.819529 8.417081 22 C 7.911289 10.037693 4.865506 3.500823 9.117683 23 C 7.799623 10.017798 5.071412 2.586639 8.976855 24 C 6.909327 9.159810 4.230095 3.503391 8.103268 25 C 6.047682 8.252068 2.851315 4.822609 7.313901 26 C 3.657747 4.167874 4.416632 11.330322 4.285457 27 C 4.038098 4.526795 5.178830 11.552567 4.491594 28 C 5.010353 4.954131 6.520974 12.879336 5.160718 29 C 5.603932 5.081532 7.184859 13.934198 5.624055 30 C 5.332532 4.753862 6.661156 13.758774 5.454142 31 C 4.410857 4.285667 5.338137 12.518355 4.806617 32 H 2.093596 2.144069 6.857732 10.847284 1.077169 33 H 3.225081 2.145468 6.092303 12.480932 3.138945 34 H 3.454147 5.367746 1.993140 8.157958 4.693500 35 H 5.072977 5.879990 3.315346 10.917315 6.017468 36 H 7.319865 8.950365 3.339854 7.701909 8.556317 37 H 7.536526 9.447196 4.069768 5.620789 8.769316 38 H 8.765197 10.843159 5.823341 3.479608 9.938097 39 H 7.111736 9.369687 4.865096 3.484920 8.239423 40 H 5.537680 7.720346 2.495060 5.635458 6.796331 41 H 3.975169 4.881317 4.934005 10.780679 4.541432 42 H 6.516890 5.768605 8.253554 14.943446 6.392980 43 H 6.087973 5.234863 7.413551 14.645060 6.117994 44 H 3.279278 3.905402 3.766902 10.645106 4.105479 45 H 2.600898 4.193050 2.688213 8.939072 3.801600 46 H 5.621114 7.058343 2.928432 9.534961 6.702693 47 H 6.657405 7.844355 3.442942 10.479404 7.722571 48 H 5.897775 6.796855 4.135525 11.231581 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891595 2.505243 1.499285 2.477731 17 C 7.059179 4.642836 4.775078 3.904005 4.685361 18 C 6.701580 4.261758 4.243122 3.657465 4.328557 19 C 10.729648 8.843133 8.893755 8.885361 9.193369 20 C 7.539970 5.241855 5.256240 4.914150 5.440384 21 C 8.506307 6.291242 6.504433 6.129372 6.731576 22 C 9.463050 7.367357 7.566677 7.320520 7.834365 23 C 9.560920 7.552853 7.595339 7.511087 7.870389 24 C 8.712987 6.706120 6.560937 6.562504 6.804692 25 C 7.668841 5.507008 5.307280 5.204427 5.504023 26 C 3.275492 2.526999 1.516899 2.515760 3.005633 27 C 3.988713 3.631446 2.524607 3.556884 3.573074 28 C 4.572010 4.768037 3.792937 4.697689 4.577411 29 C 4.599152 5.104596 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404260 4.703198 31 C 3.273607 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826905 3.682257 4.707018 5.885206 34 H 4.664422 2.621644 1.920090 2.500078 3.033651 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928196 5.585006 5.825545 4.937371 5.690470 37 H 8.664026 6.453055 6.799813 6.301037 7.018431 38 H 10.278422 8.231794 8.528950 8.252398 8.813448 39 H 9.030695 7.162952 6.898032 7.032280 7.137722 40 H 7.144121 5.016925 4.583644 4.572013 4.725263 41 H 4.483903 3.885451 2.719273 3.784176 3.663074 42 H 5.422493 6.151551 5.412470 6.114833 6.040425 43 H 4.452458 5.044189 4.676144 5.091803 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841495 4.207093 46 H 6.166500 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496353 3.709270 1.398292 22 C 5.963309 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276216 6.743220 27 C 4.831427 7.193725 6.540892 10.560144 7.378071 28 C 6.074134 8.471125 7.884687 11.904873 8.754095 29 C 6.521385 8.909127 8.511752 12.921320 9.526842 30 C 5.825331 8.127932 7.909872 12.698400 9.050877 31 C 4.495997 6.775072 6.558805 11.439562 7.717104 32 H 7.044167 8.467672 7.696372 10.057618 7.993660 33 H 5.482365 7.202629 7.028134 11.452160 8.019001 34 H 2.496701 4.242061 3.231406 7.103540 3.825672 35 H 2.116861 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635665 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674452 4.583195 2.142991 41 H 4.854062 7.113357 6.283600 9.830539 6.939756 42 H 7.578837 9.968892 9.583967 13.944743 10.595665 43 H 6.468630 8.673098 8.597229 13.567625 9.808978 44 H 3.048894 4.665122 4.601953 9.545431 5.747019 45 H 2.623885 3.921991 3.447473 7.860564 4.309531 46 H 2.745582 4.788893 4.146491 8.476595 5.019935 47 H 2.700003 4.528830 4.396399 9.376477 5.559559 48 H 3.427346 5.714990 5.377460 10.154026 6.478000 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014338 7.910047 6.698277 27 C 8.711439 9.628107 9.391614 8.171418 7.077094 28 C 10.088321 11.009986 10.756328 9.517839 8.443342 29 C 10.818273 11.837005 11.712191 10.533777 9.381833 30 C 10.271401 11.383837 11.419646 10.339529 9.106162 31 C 8.914037 10.045526 10.136029 9.105256 7.844601 32 H 8.885868 9.449544 9.194987 8.331364 7.694762 33 H 8.971403 10.023961 10.224388 9.401896 8.275132 34 H 5.160366 6.037547 5.860440 4.727885 3.549544 35 H 6.797834 8.060861 8.379134 7.515100 6.143211 36 H 2.914574 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296134 9.100742 8.731260 7.454496 6.457839 42 H 11.893310 12.903498 12.753141 11.555276 10.422612 43 H 10.977781 12.140546 12.261845 11.232126 9.968850 44 H 6.694163 7.868480 8.214033 7.466049 6.219075 45 H 5.285902 6.338311 6.570755 5.815792 4.650861 46 H 6.373848 7.347614 7.216211 6.058028 4.837771 47 H 6.757774 7.899568 8.039816 7.069670 5.768747 48 H 7.786301 8.873265 8.855665 7.735920 6.465839 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174320 5.768820 6.330413 6.324691 33 H 3.350754 4.241781 4.665118 4.385993 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936682 4.874414 4.944206 4.032101 36 H 7.235586 8.262400 9.532879 9.935548 9.105928 37 H 8.310955 9.147200 10.505892 11.120045 10.450262 38 H 10.030602 10.650351 12.032918 12.827361 12.325752 39 H 8.136462 8.216077 9.514976 10.625619 10.571172 40 H 5.880808 6.139315 7.486907 8.480697 8.301493 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721679 5.487564 5.324596 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771046 0.000000 33 H 2.903759 4.150578 0.000000 34 H 4.417715 5.335160 5.210197 0.000000 35 H 2.797453 7.017051 4.408721 3.506187 0.000000 36 H 7.756719 9.312510 8.044126 5.277448 5.197337 37 H 9.075198 9.309897 9.029058 5.700693 6.818910 38 H 10.973190 10.250870 10.820519 7.063435 8.932390 39 H 9.408805 8.362808 9.784305 4.992109 8.045131 40 H 7.096822 7.194178 7.758496 2.737912 5.590520 41 H 3.357738 5.078008 4.935934 3.150640 4.414764 42 H 3.376615 7.020068 5.159073 6.903257 5.942122 43 H 2.128750 7.008729 3.760246 6.533407 4.522530 44 H 2.962871 5.150192 2.558229 3.528475 2.456104 45 H 4.131931 4.666075 3.717796 2.380889 3.252349 46 H 4.351813 7.433067 6.367171 2.574660 3.053682 47 H 4.501208 8.585469 6.689745 3.864964 2.512795 48 H 3.200026 7.614892 5.754171 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843718 10.146979 7.394858 5.468598 42 H 10.990619 12.198427 13.898534 11.608679 9.502191 43 H 9.597987 11.071256 13.048326 11.517928 9.210477 44 H 5.527619 6.688050 8.668024 8.014645 5.811857 45 H 4.821191 5.458739 7.180130 6.351044 4.310267 46 H 5.805912 6.817163 8.371366 6.278959 3.955942 47 H 5.431178 6.953920 8.829542 7.477602 5.104225 48 H 6.719096 8.079157 9.864364 7.988298 5.618677 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439961 6.187647 4.649092 4.322118 47 H 4.729273 6.819611 6.074926 4.773344 4.901184 48 H 3.322473 5.107259 4.707020 4.427716 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675373676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277087443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000010 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2409 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3331 2864. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000351 0.000001441 -0.000000089 2 9 0.000001268 0.000001715 0.000000655 3 9 0.000000314 0.000000363 0.000000222 4 8 -0.000000117 -0.000000207 -0.000000018 5 7 0.000001616 -0.000000435 0.000000834 6 7 0.000001225 -0.000000964 0.000000539 7 7 0.000002548 -0.000000556 0.000001121 8 7 -0.000000701 0.000000179 -0.000000262 9 7 -0.000002466 -0.000003300 -0.000001187 10 6 0.000001853 -0.000001348 0.000000931 11 6 0.000001990 -0.000000142 0.000000979 12 6 0.000001050 0.000000283 0.000000442 13 6 0.000000335 0.000000398 0.000000195 14 6 -0.000000111 0.000001131 -0.000000103 15 6 -0.000000771 0.000001327 -0.000000349 16 6 -0.000000145 0.000000709 0.000000000 17 6 -0.000000662 0.000000672 -0.000000239 18 6 -0.000000699 0.000000127 -0.000000679 19 6 -0.000001923 -0.000002924 -0.000000802 20 6 -0.000001154 -0.000000683 -0.000000487 21 6 -0.000001203 -0.000000866 -0.000000539 22 6 -0.000001602 -0.000001519 -0.000000678 23 6 -0.000001850 -0.000002032 -0.000000869 24 6 -0.000001731 -0.000001861 -0.000000923 25 6 -0.000001436 -0.000001160 -0.000000754 26 6 0.000000643 0.000000679 0.000000328 27 6 0.000000407 0.000000386 0.000000107 28 6 0.000000633 0.000000673 0.000000245 29 6 0.000001110 0.000001265 0.000000525 30 6 0.000001341 0.000001653 0.000000531 31 6 0.000001034 0.000001396 0.000000482 32 1 0.000001992 -0.000001842 0.000000939 33 1 0.000002178 0.000000585 0.000001025 34 1 -0.000000348 -0.000000316 -0.000000191 35 1 0.000000210 0.000001634 0.000000088 36 1 -0.000000707 0.000000739 -0.000000314 37 1 -0.000000944 -0.000000503 -0.000000453 38 1 -0.000001531 -0.000001729 -0.000000691 39 1 -0.000001937 -0.000002271 -0.000000919 40 1 -0.000001399 -0.000001023 -0.000000612 41 1 -0.000000026 -0.000000073 0.000000003 42 1 0.000001257 0.000001489 0.000000601 43 1 0.000001686 0.000002122 0.000000798 44 1 0.000001165 0.000000739 0.000000571 45 1 0.000000717 -0.000000120 0.000000324 46 1 -0.000001093 0.000000821 -0.000000514 47 1 -0.000001067 0.000001788 -0.000000510 48 1 -0.000000596 0.000001563 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001115 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 0.000000036 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= -3.05D-11 DEPred=-4.62D-11 R= 6.60D-01 Trust test= 6.60D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00183 0.00279 0.00352 0.00689 Eigenvalues --- 0.00853 0.01136 0.01331 0.01690 0.01741 Eigenvalues --- 0.01832 0.01872 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02429 Eigenvalues --- 0.02518 0.02633 0.02902 0.03750 0.04573 Eigenvalues --- 0.04938 0.05016 0.05368 0.05466 0.05592 Eigenvalues --- 0.05701 0.05989 0.06475 0.06740 0.07337 Eigenvalues --- 0.07601 0.08186 0.08332 0.09544 0.12783 Eigenvalues --- 0.14794 0.15596 0.15794 0.15922 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16027 0.16088 0.16190 0.16743 0.17198 Eigenvalues --- 0.19092 0.19557 0.20887 0.22042 0.22214 Eigenvalues --- 0.22805 0.22905 0.23028 0.23792 0.24124 Eigenvalues --- 0.24400 0.24610 0.24881 0.24989 0.25006 Eigenvalues --- 0.25529 0.25657 0.25936 0.26163 0.27549 Eigenvalues --- 0.29614 0.29777 0.30410 0.30913 0.32255 Eigenvalues --- 0.33556 0.34459 0.34772 0.34990 0.35039 Eigenvalues --- 0.35112 0.35166 0.35410 0.35853 0.35952 Eigenvalues --- 0.35991 0.36020 0.36025 0.36041 0.36195 Eigenvalues --- 0.36464 0.36475 0.36539 0.37248 0.38366 Eigenvalues --- 0.39164 0.41021 0.41669 0.42527 0.42924 Eigenvalues --- 0.43459 0.44130 0.46123 0.46296 0.47119 Eigenvalues --- 0.47272 0.47597 0.47910 0.48012 0.48333 Eigenvalues --- 0.48823 0.50122 0.50791 0.52195 0.52832 Eigenvalues --- 0.53157 0.53711 0.54858 0.56061 0.60895 Eigenvalues --- 0.63993 0.69494 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.31506780D-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: 0.90637 0.09363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 -0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 -0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.045230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900737 8.092271 6.695088 2 9 0 -1.721937 11.017721 3.033582 3 9 0 2.311663 9.208266 -0.085595 4 8 0 1.182229 8.320703 4.471583 5 7 0 1.081395 11.279521 4.988725 6 7 0 2.355814 11.068368 5.374942 7 7 0 2.181708 13.006218 4.224081 8 7 0 -0.474765 7.323560 6.509813 9 7 0 3.565071 4.010578 12.040694 10 6 0 2.971539 12.130600 4.894043 11 6 0 0.999586 12.431905 4.301580 12 6 0 0.044979 10.310214 5.235655 13 6 0 0.064275 9.133269 4.230943 14 6 0 -1.252586 8.310144 4.388833 15 6 0 -1.247098 7.079957 3.480818 16 6 0 -1.420933 7.886518 5.817138 17 6 0 -2.169453 7.369947 8.065331 18 6 0 -0.874242 7.027261 7.792965 19 6 0 2.814072 4.523604 11.322378 20 6 0 0.071301 6.388395 8.713538 21 6 0 -0.192578 6.308573 10.084384 22 6 0 0.700473 5.696681 10.942106 23 6 0 1.887087 5.154666 10.438779 24 6 0 2.164403 5.234422 9.071843 25 6 0 1.261893 5.845987 8.221768 26 6 0 0.183827 9.635114 2.804465 27 6 0 1.217008 9.191699 1.985629 28 6 0 1.306599 9.651805 0.684942 29 6 0 0.400629 10.547858 0.149012 30 6 0 -0.631535 11.001414 0.958253 31 6 0 -0.717788 10.539237 2.255865 32 1 0 4.028164 12.282129 5.038529 33 1 0 0.071186 12.800431 3.897924 34 1 0 1.026351 7.880746 5.322886 35 1 0 -2.084117 8.960756 4.117932 36 1 0 -2.727448 7.222432 8.973513 37 1 0 -1.096446 6.741365 10.489458 38 1 0 0.491399 5.641098 12.000455 39 1 0 3.081939 4.815767 8.684667 40 1 0 1.469440 5.903052 7.163681 41 1 0 1.944177 8.496010 2.372364 42 1 0 0.507740 10.883007 -0.871663 43 1 0 -1.364378 11.708327 0.598540 44 1 0 -0.909865 10.827897 5.198378 45 1 0 0.190840 9.913826 6.237838 46 1 0 -0.389477 6.452574 3.715205 47 1 0 -2.156688 6.498632 3.621129 48 1 0 -1.184072 7.378491 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832645 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654757 4.216151 4.778207 0.000000 5 N 5.378439 3.427797 5.617151 3.005363 0.000000 6 N 6.183144 4.702402 5.768830 3.121382 1.348293 7 N 7.488925 4.539807 5.745836 4.797319 2.185601 8 N 2.551584 5.223642 7.403763 2.809680 4.514972 9 N 9.329652 12.576986 13.252694 9.030314 10.427677 10 C 7.350884 5.169964 5.811392 4.230298 2.075077 11 C 6.306649 3.318798 5.600063 4.118767 1.344191 12 C 3.965660 2.910616 5.887941 2.415636 1.440378 13 C 3.993367 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753776 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200383 7.107851 2.962345 4.296555 17 C 1.712920 6.230974 9.481425 5.005271 5.942919 18 C 2.538949 6.268499 8.773738 4.115050 5.456188 19 C 8.173509 11.465299 12.342623 8.000892 9.421239 20 C 3.976222 7.543757 9.507663 4.791885 6.230380 21 C 4.690739 8.615615 10.867747 6.119011 7.231809 22 C 6.061743 9.834953 11.684920 6.998946 8.170431 23 C 6.750408 10.111252 11.286026 6.791763 8.238087 24 C 6.282667 9.220129 9.983576 5.626027 7.374820 25 C 4.970315 7.909952 9.023259 4.493823 6.325222 26 C 5.199217 2.365593 3.614185 2.346011 2.877620 27 C 6.351659 3.615239 2.342758 2.634352 3.660052 28 C 7.500379 4.068644 1.341868 4.015713 4.606813 29 C 7.731755 3.612035 2.345549 4.925011 4.941821 30 C 6.820826 2.344404 3.601030 4.776969 4.388186 31 C 5.519022 1.357241 4.053578 3.666246 3.354639 32 H 8.264912 6.219502 6.217046 4.910567 3.113062 33 H 6.230828 2.672158 5.813073 4.650963 2.126861 34 H 4.165297 4.757584 5.715418 0.970864 3.415607 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444968 7.120257 10.554791 6.062932 6.844398 37 H 4.413350 8.617920 11.381237 6.625820 7.456267 38 H 6.757348 10.686989 12.732268 8.021311 9.016887 39 H 7.105372 9.668310 9.838947 5.800306 7.709882 40 H 4.910266 7.307697 8.011603 3.629727 5.812695 41 H 6.505547 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901733 43 H 7.252872 2.556211 4.497958 5.741225 5.043749 44 H 3.699643 2.319879 6.397017 3.345311 2.052568 45 H 3.617317 3.891601 6.706826 2.576926 2.053898 46 H 4.227853 4.804230 5.416279 2.555832 5.204300 47 H 3.541542 4.577815 6.406878 3.897638 5.934004 48 H 4.647233 3.726992 4.682561 3.260520 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829461 6.676378 0.000000 9 N 9.782993 11.997278 7.608337 0.000000 10 C 1.318605 1.356241 6.131506 10.833359 0.000000 11 C 2.202429 1.316532 5.757186 11.721534 2.080961 12 C 2.436013 3.585712 3.288421 9.918923 3.463417 13 C 3.210062 4.413990 2.959537 9.974455 4.227988 14 C 4.647662 5.820191 2.465139 10.012346 5.717898 15 C 5.698781 6.886924 3.135386 10.288321 6.730758 16 C 4.958178 6.459736 1.300751 8.866555 6.177229 17 C 6.433860 8.090449 2.300817 7.744265 7.690949 18 C 5.710573 7.604189 1.376174 6.844785 7.016968 19 C 8.855277 11.078829 6.466606 1.158954 9.960657 20 C 6.186063 8.270709 2.455429 5.378700 7.481500 21 C 7.164412 9.210800 3.726579 4.819529 8.417082 22 C 7.911289 10.037692 4.865506 3.500823 9.117682 23 C 7.799617 10.017791 5.071412 2.586639 8.976847 24 C 6.909315 9.159798 4.230095 3.503391 8.103256 25 C 6.047672 8.252058 2.851314 4.822609 7.313891 26 C 3.657745 4.167875 4.416631 11.330320 4.285455 27 C 4.038095 4.526795 5.178830 11.552565 4.491592 28 C 5.010350 4.954130 6.520974 12.879334 5.160715 29 C 5.603929 5.081531 7.184859 13.934197 5.624053 30 C 5.332530 4.753862 6.661156 13.758772 5.454141 31 C 4.410856 4.285667 5.338137 12.518353 4.806616 32 H 2.093596 2.144069 6.857729 10.847273 1.077169 33 H 3.225082 2.145468 6.092301 12.480924 3.138945 34 H 3.454145 5.367745 1.993139 8.157957 4.693499 35 H 5.072976 5.879990 3.315346 10.917315 6.017467 36 H 7.319870 8.950369 3.339854 7.701909 8.556322 37 H 7.536533 9.447202 4.069769 5.620790 8.769323 38 H 8.765199 10.843160 5.823341 3.479609 9.938099 39 H 7.111720 9.369671 4.865096 3.484920 8.239406 40 H 5.537665 7.720333 2.495059 5.635458 6.796316 41 H 3.975166 4.881317 4.934004 10.780678 4.541430 42 H 6.516887 5.768605 8.253554 14.943444 6.392978 43 H 6.087971 5.234863 7.413551 14.645057 6.117993 44 H 3.279278 3.905402 3.766901 10.645101 4.105479 45 H 2.600898 4.193050 2.688210 8.939067 3.801600 46 H 5.621113 7.058343 2.928434 9.534966 6.702692 47 H 6.657404 7.844356 3.442944 10.479410 7.722571 48 H 5.897773 6.796855 4.135526 11.231586 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505244 1.499285 2.477731 17 C 7.059182 4.642838 4.775079 3.904005 4.685360 18 C 6.701580 4.261758 4.243122 3.657465 4.328557 19 C 10.729641 8.843129 8.893754 8.885362 9.193373 20 C 7.539967 5.241854 5.256239 4.914150 5.440385 21 C 8.506308 6.291243 6.504433 6.129373 6.731577 22 C 9.463049 7.367357 7.566677 7.320521 7.834367 23 C 9.560914 7.552849 7.595338 7.511088 7.870392 24 C 8.712977 6.706113 6.560934 6.562504 6.804696 25 C 7.668832 5.507002 5.307277 5.204427 5.504027 26 C 3.275493 2.526999 1.516899 2.515761 3.005633 27 C 3.988714 3.631446 2.524607 3.556884 3.573074 28 C 4.572011 4.768037 3.792937 4.697690 4.577411 29 C 4.599152 5.104596 4.333169 5.071150 5.083530 30 C 3.985560 4.385384 3.832051 4.404261 4.703198 31 C 3.273608 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448940 5.126396 6.639660 7.570828 33 H 1.077347 2.826905 3.682258 4.707020 5.885207 34 H 4.664422 2.621644 1.920089 2.500078 3.033652 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928200 5.585010 5.825546 4.937371 5.690469 37 H 8.664031 6.453060 6.799815 6.301038 7.018431 38 H 10.278423 8.231795 8.528951 8.252399 8.813450 39 H 9.030681 7.162943 6.898027 7.032280 7.137727 40 H 7.144109 5.016916 4.583638 4.572013 4.725268 41 H 4.483904 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151550 5.412470 6.114833 6.040425 43 H 4.452459 5.044189 4.676144 5.091804 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166501 4.169162 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496353 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192385 5.727612 10.276214 6.743219 27 C 4.831428 7.193725 6.540892 10.560143 7.378071 28 C 6.074134 8.471125 7.884687 11.904872 8.754094 29 C 6.521386 8.909128 8.511751 12.921318 9.526841 30 C 5.825332 8.127934 7.909872 12.698398 9.050877 31 C 4.495998 6.775074 6.558805 11.439560 7.717104 32 H 7.044167 8.467675 7.696371 10.057609 7.993657 33 H 5.482366 7.202632 7.028134 11.452153 8.018999 34 H 2.496701 4.242062 3.231405 7.103539 3.825671 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724491 2.720696 4.572130 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755206 4.025705 2.674452 4.583195 2.142991 41 H 4.854061 7.113357 6.283599 9.830538 6.939755 42 H 7.578838 9.968893 9.583967 13.944742 10.595664 43 H 6.468631 8.673100 8.597230 13.567623 9.808978 44 H 3.048896 4.665126 4.601954 9.545428 5.747018 45 H 2.623886 3.921994 3.447473 7.860559 4.309529 46 H 2.745582 4.788892 4.146492 8.476600 5.019938 47 H 2.700003 4.528828 4.396400 9.376483 5.559561 48 H 3.427346 5.714989 5.377460 10.154030 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055351 9.014337 7.910044 6.698274 27 C 8.711440 9.628107 9.391613 8.171415 7.077092 28 C 10.088322 11.009987 10.756326 9.517836 8.443340 29 C 10.818274 11.837006 11.712189 10.533774 9.381831 30 C 10.271402 11.383838 11.419645 10.339526 9.106159 31 C 8.914038 10.045526 10.136027 9.105253 7.844598 32 H 8.885870 9.449543 9.194979 8.331350 7.694750 33 H 8.971403 10.023960 10.224383 9.401887 8.275125 34 H 5.160366 6.037547 5.860439 4.727882 3.549540 35 H 6.797834 8.060861 8.379134 7.515099 6.143211 36 H 2.914573 4.237206 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296135 9.100743 8.731259 7.454493 6.457836 42 H 11.893311 12.903498 12.753140 11.555273 10.422609 43 H 10.977782 12.140546 12.261843 11.232123 9.968848 44 H 6.694164 7.868480 8.214030 7.466044 6.219070 45 H 5.285903 6.338310 6.570750 5.815785 4.650854 46 H 6.373849 7.347617 7.216215 6.058033 4.837777 47 H 6.757775 7.899570 8.039820 7.069677 5.768754 48 H 7.786302 8.873267 8.855668 7.735924 6.465843 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174317 5.768816 6.330409 6.324688 33 H 3.350757 4.241784 4.665120 4.385996 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235587 8.262401 9.532880 9.935550 9.105929 37 H 8.310957 9.147203 10.505894 11.120047 10.450264 38 H 10.030603 10.650353 12.032919 12.827362 12.325753 39 H 8.136457 8.216073 9.514972 10.625615 10.571168 40 H 5.880804 6.139311 7.486903 8.480693 8.301489 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359567 3.615941 4.721678 5.487563 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417715 5.335159 5.210198 0.000000 35 H 2.797453 7.017050 4.408722 3.506187 0.000000 36 H 7.756721 9.312514 8.044130 5.277449 5.197338 37 H 9.075200 9.309904 9.029062 5.700695 6.818910 38 H 10.973191 10.250873 10.820519 7.063436 8.932390 39 H 9.408800 8.362788 9.784293 4.992105 8.045131 40 H 7.096818 7.194161 7.758486 2.737905 5.590520 41 H 3.357738 5.078005 4.935936 3.150640 4.414764 42 H 3.376615 7.020064 5.159075 6.903257 5.942123 43 H 2.128750 7.008727 3.760248 6.533407 4.522531 44 H 2.962870 5.150192 2.558229 3.528475 2.456103 45 H 4.131930 4.666076 3.717796 2.380889 3.252348 46 H 4.351813 7.433065 6.367172 2.574662 3.053682 47 H 4.501208 8.585468 6.689747 3.864965 2.512795 48 H 3.200026 7.614890 5.754173 3.670516 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278087 0.000000 38 H 4.692970 2.452540 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186651 8.843720 10.146981 7.394853 5.468594 42 H 10.990621 12.198429 13.898535 11.608675 9.502187 43 H 9.597989 11.071258 13.048327 11.517923 9.210473 44 H 5.527624 6.688055 8.668025 8.014637 5.811850 45 H 4.821195 5.458744 7.180132 6.351034 4.310256 46 H 5.805911 6.817163 8.371368 6.278967 3.955949 47 H 5.431176 6.953918 8.829543 7.477611 5.104233 48 H 6.719095 8.079157 9.864365 7.988304 5.618682 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380058 6.439960 6.187647 4.649092 4.322119 47 H 4.729274 6.819612 6.074926 4.773345 4.901184 48 H 3.322474 5.107259 4.707019 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675846305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277560075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2727 403. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 0.000001423 -0.000000119 2 9 0.000001327 0.000001697 0.000000618 3 9 0.000000363 0.000000342 0.000000180 4 8 -0.000000115 -0.000000208 -0.000000032 5 7 0.000001527 -0.000000303 0.000000710 6 7 0.000001296 -0.000001001 0.000000645 7 7 0.000002411 -0.000000658 0.000001096 8 7 -0.000000714 0.000000169 -0.000000265 9 7 -0.000002390 -0.000003375 -0.000001109 10 6 0.000001921 -0.000001287 0.000000922 11 6 0.000001989 -0.000000087 0.000000980 12 6 0.000000957 0.000000239 0.000000433 13 6 0.000000307 0.000000444 0.000000152 14 6 -0.000000110 0.000001119 -0.000000081 15 6 -0.000000755 0.000001326 -0.000000360 16 6 -0.000000270 0.000000828 -0.000000168 17 6 -0.000000607 0.000000683 -0.000000248 18 6 -0.000000752 0.000000061 -0.000000458 19 6 -0.000002230 -0.000002698 -0.000001099 20 6 -0.000001140 -0.000000680 -0.000000498 21 6 -0.000001153 -0.000000877 -0.000000536 22 6 -0.000001435 -0.000001580 -0.000000724 23 6 -0.000001779 -0.000002077 -0.000000822 24 6 -0.000001769 -0.000001888 -0.000000759 25 6 -0.000001403 -0.000001208 -0.000000646 26 6 0.000000596 0.000000736 0.000000271 27 6 0.000000356 0.000000412 0.000000170 28 6 0.000000613 0.000000681 0.000000267 29 6 0.000001084 0.000001285 0.000000517 30 6 0.000001317 0.000001636 0.000000617 31 6 0.000001072 0.000001349 0.000000487 32 1 0.000001993 -0.000001845 0.000000946 33 1 0.000002284 0.000000533 0.000001071 34 1 -0.000000337 -0.000000333 -0.000000167 35 1 0.000000235 0.000001613 0.000000112 36 1 -0.000000694 0.000000740 -0.000000325 37 1 -0.000000948 -0.000000481 -0.000000446 38 1 -0.000001532 -0.000001702 -0.000000739 39 1 -0.000001996 -0.000002268 -0.000000919 40 1 -0.000001398 -0.000001041 -0.000000654 41 1 -0.000000014 -0.000000078 0.000000000 42 1 0.000001258 0.000001490 0.000000588 43 1 0.000001691 0.000002111 0.000000794 44 1 0.000001232 0.000000717 0.000000575 45 1 0.000000731 -0.000000116 0.000000342 46 1 -0.000001098 0.000000819 -0.000000521 47 1 -0.000001073 0.000001781 -0.000000509 48 1 -0.000000598 0.000001558 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003375 RMS 0.000001113 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 0.000000028 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= -1.41D-11 DEPred=-1.05D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00196 0.00276 0.00347 0.00686 Eigenvalues --- 0.00855 0.01137 0.01335 0.01690 0.01734 Eigenvalues --- 0.01830 0.01870 0.01935 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02428 Eigenvalues --- 0.02518 0.02632 0.02902 0.03746 0.04573 Eigenvalues --- 0.04895 0.05008 0.05367 0.05454 0.05592 Eigenvalues --- 0.05701 0.05993 0.06469 0.06735 0.07244 Eigenvalues --- 0.07569 0.08178 0.08308 0.09543 0.12783 Eigenvalues --- 0.14741 0.15580 0.15787 0.15922 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16088 0.16184 0.16734 0.17197 Eigenvalues --- 0.19086 0.19566 0.20907 0.22039 0.22177 Eigenvalues --- 0.22801 0.22882 0.23039 0.23789 0.24126 Eigenvalues --- 0.24399 0.24610 0.24875 0.24989 0.25006 Eigenvalues --- 0.25484 0.25653 0.25933 0.26174 0.27535 Eigenvalues --- 0.29587 0.29774 0.30441 0.30912 0.32256 Eigenvalues --- 0.33570 0.34465 0.34766 0.34991 0.35038 Eigenvalues --- 0.35111 0.35169 0.35408 0.35852 0.35951 Eigenvalues --- 0.35991 0.36020 0.36026 0.36039 0.36196 Eigenvalues --- 0.36467 0.36473 0.36539 0.37250 0.38370 Eigenvalues --- 0.39169 0.40983 0.41622 0.42523 0.42923 Eigenvalues --- 0.43446 0.44129 0.46125 0.46294 0.47114 Eigenvalues --- 0.47272 0.47598 0.47920 0.48020 0.48333 Eigenvalues --- 0.48822 0.50088 0.50779 0.52169 0.52825 Eigenvalues --- 0.53143 0.53712 0.54857 0.56044 0.60880 Eigenvalues --- 0.63983 0.69455 1.29110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.96785601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62220038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 -0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 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-0.01326 0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.588544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092298 6.695095 2 9 0 -1.721949 11.017702 3.033568 3 9 0 2.311687 9.208285 -0.085583 4 8 0 1.182237 8.320720 4.471592 5 7 0 1.081372 11.279537 4.988729 6 7 0 2.355789 11.068400 5.374962 7 7 0 2.181675 13.006239 4.224084 8 7 0 -0.474761 7.323550 6.509808 9 7 0 3.565053 4.010528 12.040681 10 6 0 2.971508 12.130635 4.894061 11 6 0 0.999558 12.431915 4.301575 12 6 0 0.044963 10.310220 5.235653 13 6 0 0.064276 9.133273 4.230944 14 6 0 -1.252578 8.310136 4.388829 15 6 0 -1.247071 7.079945 3.480820 16 6 0 -1.420926 7.886515 5.817136 17 6 0 -2.169437 7.369974 8.065339 18 6 0 -0.874233 7.027268 7.792965 19 6 0 2.814059 4.523566 11.322368 20 6 0 0.071306 6.388393 8.713537 21 6 0 -0.192538 6.308638 10.084393 22 6 0 0.700508 5.696734 10.942113 23 6 0 1.887080 5.154641 10.438771 24 6 0 2.164361 5.234332 9.071824 25 6 0 1.261858 5.845910 8.221752 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217021 9.191711 1.985636 28 6 0 1.306614 9.651815 0.684948 29 6 0 0.400637 10.547857 0.149011 30 6 0 -0.631537 11.001403 0.958246 31 6 0 -0.717791 10.539228 2.255859 32 1 0 4.028130 12.282175 5.038558 33 1 0 0.071158 12.800428 3.897906 34 1 0 1.026357 7.880756 5.322891 35 1 0 -2.084113 8.960739 4.117921 36 1 0 -2.727427 7.222469 8.973526 37 1 0 -1.096371 6.741493 10.489475 38 1 0 0.491462 5.641203 12.000470 39 1 0 3.081865 4.815616 8.684638 40 1 0 1.469377 5.902925 7.163657 41 1 0 1.944196 8.496031 2.372377 42 1 0 0.507750 10.883004 -0.871664 43 1 0 -1.364385 11.708307 0.598527 44 1 0 -0.909886 10.827894 5.198370 45 1 0 0.190821 9.913835 6.237838 46 1 0 -0.389448 6.452569 3.715218 47 1 0 -2.156659 6.498613 3.621125 48 1 0 -1.184037 7.378473 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378404 3.427801 5.617152 3.005362 0.000000 6 N 6.183108 4.702408 5.768840 3.121385 1.348293 7 N 7.488889 4.539812 5.745832 4.797315 2.185601 8 N 2.551585 5.223646 7.403762 2.809682 4.514982 9 N 9.329650 12.577002 13.252693 9.030320 10.427712 10 C 7.350847 5.169970 5.811398 4.230298 2.075077 11 C 6.306615 3.318801 5.600055 4.118762 1.344191 12 C 3.965628 2.910617 5.887941 2.415635 1.440378 13 C 3.993354 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790597 2.436244 3.824204 15 C 3.753795 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200380 7.107852 2.962344 4.296550 17 C 1.712920 6.230962 9.481423 5.005263 5.942892 18 C 2.538949 6.268497 8.773736 4.115046 5.456181 19 C 8.173506 11.465312 12.342622 8.000897 9.421270 20 C 3.976222 7.543760 9.507660 4.791884 6.230386 21 C 4.690739 8.615597 10.867727 6.118988 7.231768 22 C 6.061743 9.834942 11.684903 6.998928 8.170405 23 C 6.750406 10.111262 11.286025 6.791766 8.238111 24 C 6.282664 9.220158 9.983592 5.626055 7.374892 25 C 4.970312 7.909981 9.023276 4.493854 6.325291 26 C 5.199207 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606815 29 C 7.731749 3.612035 2.345548 4.925012 4.941824 30 C 6.820816 2.344404 3.601030 4.776970 4.388190 31 C 5.519010 1.357241 4.053578 3.666246 3.354643 32 H 8.264875 6.219509 6.217057 4.910569 3.113062 33 H 6.230796 2.672157 5.813058 4.650957 2.126861 34 H 4.165290 4.757586 5.715417 0.970864 3.415611 35 H 2.839519 2.353313 6.087182 3.347201 4.019381 36 H 2.444970 7.120244 10.554790 6.062923 6.844366 37 H 4.413351 8.617880 11.381203 6.625778 7.456179 38 H 6.757349 10.686967 12.732241 8.021283 9.016834 39 H 7.105369 9.668356 9.838978 5.800353 7.709993 40 H 4.910260 7.307745 8.011639 3.629792 5.812814 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901736 43 H 7.252861 2.556210 4.497958 5.741225 5.043753 44 H 3.699607 2.319879 6.397016 3.345311 2.052568 45 H 3.617279 3.891601 6.706827 2.576926 2.053897 46 H 4.227868 4.804233 5.416290 2.555833 5.204302 47 H 3.541575 4.577812 6.406881 3.897639 5.934005 48 H 4.647251 3.726996 4.682561 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676387 0.000000 9 N 9.783030 11.997322 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833402 0.000000 11 C 2.202429 1.316532 5.757196 11.721573 2.080961 12 C 2.436013 3.585712 3.288432 9.918949 3.463417 13 C 3.210066 4.413988 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886923 3.135374 10.288298 6.730760 16 C 4.958173 6.459731 1.300751 8.866554 6.177224 17 C 6.433829 8.090420 2.300817 7.744262 7.690917 18 C 5.710563 7.604182 1.376174 6.844784 7.016959 19 C 8.855309 11.078867 6.466605 1.158954 9.960693 20 C 6.186065 8.270715 2.455428 5.378699 7.481504 21 C 7.164359 9.210753 3.726574 4.819529 8.417029 22 C 7.911252 10.037660 4.865502 3.500823 9.117644 23 C 7.799641 10.017820 5.071412 2.586639 8.976875 24 C 6.909398 9.159881 4.230098 3.503390 8.103344 25 C 6.047752 8.252135 2.851319 4.822609 7.313972 26 C 3.657753 4.167874 4.416633 11.330329 4.285460 27 C 4.038104 4.526791 5.178831 11.552569 4.491596 28 C 5.010360 4.954127 6.520974 12.879337 5.160722 29 C 5.603940 5.081531 7.184860 13.934202 5.624061 30 C 5.332540 4.753865 6.661158 13.758781 5.454149 31 C 4.410864 4.285670 5.338139 12.518364 4.806623 32 H 2.093596 2.144069 6.857738 10.847318 1.077169 33 H 3.225082 2.145468 6.092311 12.480962 3.138945 34 H 3.454152 5.367747 1.993140 8.157962 4.693503 35 H 5.072979 5.879991 3.315347 10.917316 6.017469 36 H 7.319831 8.950334 3.339854 7.701903 8.556283 37 H 7.536430 9.447103 4.069759 5.620791 8.769216 38 H 8.765132 10.843097 5.823336 3.479609 9.938027 39 H 7.111853 9.369802 4.865102 3.484919 8.239548 40 H 5.537805 7.720461 2.495068 5.635459 6.796457 41 H 3.975173 4.881310 4.934005 10.780678 4.541432 42 H 6.516897 5.768605 8.253555 14.943449 6.392986 43 H 6.087980 5.234868 7.413553 14.645069 6.118002 44 H 3.279277 3.905403 3.766912 10.645129 4.105479 45 H 2.600896 4.193050 2.688223 8.939097 3.801599 46 H 5.621118 7.058344 2.928416 9.534935 6.702696 47 H 6.657407 7.844355 3.442933 10.479383 7.722572 48 H 5.897776 6.796854 4.135515 11.231560 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059157 4.642816 4.775069 3.904006 4.685370 18 C 6.701575 4.261753 4.243118 3.657463 4.328554 19 C 10.729675 8.843153 8.893762 8.885359 9.193351 20 C 7.539974 5.241860 5.256240 4.914149 5.440375 21 C 8.506268 6.291211 6.504413 6.129366 6.731576 22 C 9.463025 7.367338 7.566662 7.320515 7.834361 23 C 9.560941 7.552869 7.595344 7.511085 7.870373 24 C 8.713050 6.706169 6.560962 6.562506 6.804666 25 C 7.668901 5.507058 5.307307 5.204430 5.503998 26 C 3.275489 2.527000 1.516899 2.515761 3.005635 27 C 3.988707 3.631446 2.524608 3.556885 3.573078 28 C 4.572004 4.768037 3.792937 4.697691 4.577415 29 C 4.599148 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084383 2.547410 3.131199 3.707736 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826904 3.682253 4.707016 5.885203 34 H 4.664424 2.621648 1.920090 2.500077 3.033645 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928169 5.584984 5.825535 4.937372 5.690481 37 H 8.663944 6.452992 6.799774 6.301025 7.018440 38 H 10.278371 8.231757 8.528926 8.252390 8.813450 39 H 9.030795 7.163026 6.898072 7.032286 7.137688 40 H 7.144225 5.017011 4.583695 4.572020 4.725224 41 H 4.483896 3.885449 2.719273 3.784177 3.663077 42 H 5.422490 6.151551 5.412470 6.114834 6.040428 43 H 4.452460 5.044190 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166500 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276221 6.743219 27 C 4.831428 7.193721 6.540889 10.560146 7.378069 28 C 6.074134 8.471121 7.884684 11.904874 8.754093 29 C 6.521385 8.909123 8.511749 12.921323 9.526840 30 C 5.825330 8.127926 7.909870 12.698406 9.050877 31 C 4.495996 6.775065 6.558802 11.439569 7.717105 32 H 7.044162 8.467642 7.696361 10.057646 7.993659 33 H 5.482362 7.202610 7.028131 11.452187 8.019008 34 H 2.496700 4.242054 3.231401 7.103543 3.825670 35 H 2.116862 4.256751 4.325283 9.776740 5.690561 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821532 2.724499 2.720694 4.572130 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755210 4.025696 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283596 9.830538 6.939752 42 H 7.578837 9.968888 9.583964 13.944745 10.595663 43 H 6.468629 8.673092 8.597227 13.567633 9.808979 44 H 3.048892 4.665104 4.601951 9.545453 5.747025 45 H 2.623880 3.921964 3.447467 7.860587 4.309537 46 H 2.745580 4.788898 4.146483 8.476570 5.019921 47 H 2.700007 4.528849 4.396401 9.376459 5.559553 48 H 3.427346 5.714999 5.377456 10.154007 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012769 9.055337 9.014342 7.910069 6.698300 27 C 8.711420 9.628090 9.391614 8.171436 7.077114 28 C 10.088302 11.009970 10.756327 9.517855 8.443360 29 C 10.818255 11.836991 11.712192 10.533796 9.381852 30 C 10.271384 11.383824 11.419651 10.339551 9.106183 31 C 8.914019 10.045513 10.136034 9.105279 7.844624 32 H 8.885810 9.449500 9.195006 8.331444 7.694835 33 H 8.971371 10.023941 10.224410 9.401954 8.275188 34 H 5.160345 6.037531 5.860442 4.727908 3.549571 35 H 6.797830 8.060858 8.379135 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281283 4.286546 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296114 9.100725 8.731258 7.454512 6.457857 42 H 11.893292 12.903483 12.753142 11.555294 10.422629 43 H 10.977764 12.140533 12.261850 11.232149 9.968872 44 H 6.694138 7.868466 8.214050 7.466095 6.219122 45 H 5.285867 6.338290 6.570774 5.815848 4.650919 46 H 6.373843 7.347605 7.216188 6.057993 4.837736 47 H 6.757787 7.899573 8.039800 7.069635 5.768712 48 H 7.786298 8.873258 8.855647 7.735895 6.465815 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768827 6.330421 6.324699 33 H 3.350747 4.241771 4.665106 4.385983 3.517368 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235579 8.262396 9.532876 9.935544 9.105922 37 H 8.310918 9.147165 10.505858 11.120010 10.450226 38 H 10.030578 10.650326 12.032892 12.827336 12.325728 39 H 8.136500 8.216111 9.515008 10.625652 10.571209 40 H 5.880853 6.139356 7.486944 8.480733 8.301532 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359573 3.615950 4.721688 5.487572 5.324603 47 H 3.997809 4.616202 5.527936 5.915379 5.449040 48 H 2.664453 3.042316 3.799658 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335164 5.210197 0.000000 35 H 2.797452 7.017053 4.408720 3.506186 0.000000 36 H 7.756712 9.312472 8.044105 5.277440 5.197339 37 H 9.075161 9.309789 9.028987 5.700657 6.818900 38 H 10.973167 10.250792 10.820476 7.063410 8.932384 39 H 9.408843 8.362943 9.784395 4.992148 8.045140 40 H 7.096865 7.194309 7.758588 2.737974 5.590530 41 H 3.357738 5.078010 4.935923 3.150639 4.414765 42 H 3.376615 7.020077 5.159062 6.903257 5.942122 43 H 2.128750 7.008739 3.760241 6.533407 4.522529 44 H 2.962870 5.150192 2.558231 3.528479 2.456104 45 H 4.131931 4.666074 3.717798 2.380894 3.252348 46 H 4.351818 7.433070 6.367170 2.574653 3.053682 47 H 4.501206 8.585471 6.689742 3.864960 2.512793 48 H 3.200028 7.614893 5.754168 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278109 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294782 4.942075 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843683 10.146953 7.394889 5.468639 42 H 10.990616 12.198393 13.898509 11.608711 9.502225 43 H 9.597980 11.071220 13.048303 11.517965 9.210515 44 H 5.527598 6.687992 8.667993 8.014713 5.811932 45 H 4.821162 5.458666 7.180090 6.351126 4.310365 46 H 5.805919 6.817168 8.371362 6.278915 3.955890 47 H 5.431200 6.953950 8.829559 7.477551 5.104165 48 H 6.719108 8.079161 9.864361 7.988265 5.618643 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439969 6.187653 4.649092 4.322116 47 H 4.729277 6.819612 6.074924 4.773344 4.901182 48 H 3.322472 5.107262 4.707024 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675702109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277415860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000016 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3560 3311. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000275 0.000001394 -0.000000120 2 9 0.000001341 0.000001695 0.000000602 3 9 0.000000418 0.000000319 0.000000141 4 8 -0.000000098 -0.000000185 -0.000000071 5 7 0.000001528 -0.000000235 0.000000706 6 7 0.000001295 -0.000001093 0.000000508 7 7 0.000002421 -0.000000653 0.000001083 8 7 -0.000000704 0.000000173 -0.000000295 9 7 -0.000002376 -0.000003351 -0.000001102 10 6 0.000001925 -0.000001229 0.000001023 11 6 0.000002049 -0.000000111 0.000000994 12 6 0.000000898 0.000000184 0.000000465 13 6 0.000000317 0.000000444 0.000000106 14 6 -0.000000153 0.000001094 -0.000000055 15 6 -0.000000745 0.000001357 -0.000000361 16 6 -0.000000204 0.000000823 -0.000000145 17 6 -0.000000613 0.000000652 -0.000000297 18 6 -0.000000749 0.000000076 -0.000000374 19 6 -0.000002170 -0.000002770 -0.000001024 20 6 -0.000001126 -0.000000688 -0.000000554 21 6 -0.000001193 -0.000000878 -0.000000585 22 6 -0.000001487 -0.000001597 -0.000000703 23 6 -0.000001777 -0.000002066 -0.000000854 24 6 -0.000001713 -0.000001875 -0.000000763 25 6 -0.000001483 -0.000001135 -0.000000661 26 6 0.000000566 0.000000761 0.000000312 27 6 0.000000369 0.000000406 0.000000148 28 6 0.000000557 0.000000678 0.000000377 29 6 0.000001087 0.000001297 0.000000478 30 6 0.000001329 0.000001639 0.000000602 31 6 0.000001071 0.000001350 0.000000549 32 1 0.000001991 -0.000001840 0.000000928 33 1 0.000002263 0.000000521 0.000001072 34 1 -0.000000338 -0.000000355 -0.000000130 35 1 0.000000233 0.000001619 0.000000106 36 1 -0.000000707 0.000000770 -0.000000337 37 1 -0.000000957 -0.000000523 -0.000000442 38 1 -0.000001546 -0.000001718 -0.000000724 39 1 -0.000001976 -0.000002242 -0.000000925 40 1 -0.000001381 -0.000001014 -0.000000650 41 1 -0.000000009 -0.000000092 -0.000000025 42 1 0.000001250 0.000001492 0.000000591 43 1 0.000001697 0.000002113 0.000000791 44 1 0.000001208 0.000000735 0.000000577 45 1 0.000000750 -0.000000109 0.000000345 46 1 -0.000001095 0.000000823 -0.000000515 47 1 -0.000001071 0.000001772 -0.000000508 48 1 -0.000000619 0.000001571 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003351 RMS 0.000001113 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 0.000000027 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= -1.73D-11 DEPred=-1.59D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00162 0.00176 0.00276 0.00352 0.00687 Eigenvalues --- 0.00857 0.01136 0.01335 0.01691 0.01739 Eigenvalues --- 0.01832 0.01873 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02234 Eigenvalues --- 0.02244 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02334 0.02430 Eigenvalues --- 0.02518 0.02633 0.02901 0.03749 0.04572 Eigenvalues --- 0.04933 0.05012 0.05365 0.05466 0.05591 Eigenvalues --- 0.05701 0.05988 0.06472 0.06739 0.07283 Eigenvalues --- 0.07603 0.08184 0.08337 0.09545 0.12784 Eigenvalues --- 0.14769 0.15598 0.15791 0.15922 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16027 0.16088 0.16187 0.16742 0.17197 Eigenvalues --- 0.19092 0.19552 0.20897 0.22040 0.22223 Eigenvalues --- 0.22811 0.22905 0.23032 0.23786 0.24130 Eigenvalues --- 0.24395 0.24610 0.24886 0.24989 0.25007 Eigenvalues --- 0.25548 0.25659 0.25936 0.26177 0.27547 Eigenvalues --- 0.29624 0.29781 0.30425 0.30910 0.32264 Eigenvalues --- 0.33570 0.34473 0.34774 0.34991 0.35039 Eigenvalues --- 0.35112 0.35167 0.35410 0.35853 0.35952 Eigenvalues --- 0.35991 0.36020 0.36026 0.36041 0.36197 Eigenvalues --- 0.36469 0.36476 0.36543 0.37249 0.38385 Eigenvalues --- 0.39170 0.41022 0.41625 0.42512 0.42924 Eigenvalues --- 0.43480 0.44142 0.46128 0.46310 0.47117 Eigenvalues --- 0.47274 0.47597 0.47907 0.48022 0.48333 Eigenvalues --- 0.48826 0.50138 0.50786 0.52189 0.52813 Eigenvalues --- 0.53141 0.53712 0.54866 0.56063 0.60893 Eigenvalues --- 0.64019 0.69535 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=-1.99217394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61779922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 -0.00000 0.00000 -0.00001 -0.00001 -0.89369 D7 -2.97416 0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.953018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900741 8.092264 6.695086 2 9 0 -1.721934 11.017724 3.033584 3 9 0 2.311659 9.208263 -0.085597 4 8 0 1.182226 8.320699 4.471581 5 7 0 1.081400 11.279517 4.988725 6 7 0 2.355819 11.068360 5.374937 7 7 0 2.181715 13.006214 4.224082 8 7 0 -0.474766 7.323562 6.509813 9 7 0 3.565076 4.010590 12.040697 10 6 0 2.971545 12.130593 4.894041 11 6 0 0.999591 12.431903 4.301582 12 6 0 0.044982 10.310212 5.235655 13 6 0 0.064274 9.133267 4.230942 14 6 0 -1.252589 8.310146 4.388833 15 6 0 -1.247105 7.079960 3.480816 16 6 0 -1.420935 7.886517 5.817138 17 6 0 -2.169457 7.369940 8.065329 18 6 0 -0.874244 7.027259 7.792964 19 6 0 2.814075 4.523613 11.322381 20 6 0 0.071300 6.388395 8.713539 21 6 0 -0.192585 6.308562 10.084383 22 6 0 0.700467 5.696673 10.942105 23 6 0 1.887089 5.154672 10.438781 24 6 0 2.164411 5.234439 9.071846 25 6 0 1.261900 5.846002 8.221770 26 6 0 0.183826 9.635113 2.804465 27 6 0 1.217005 9.191696 1.985628 28 6 0 1.306597 9.651803 0.684941 29 6 0 0.400629 10.547859 0.149013 30 6 0 -0.631534 11.001416 0.958255 31 6 0 -0.717787 10.539239 2.255867 32 1 0 4.028171 12.282119 5.038525 33 1 0 0.071191 12.800432 3.897930 34 1 0 1.026349 7.880743 5.322884 35 1 0 -2.084118 8.960760 4.117935 36 1 0 -2.727452 7.222423 8.973510 37 1 0 -1.096459 6.741342 10.489455 38 1 0 0.491389 5.641081 12.000452 39 1 0 3.081952 4.815795 8.684672 40 1 0 1.469452 5.903075 7.163685 41 1 0 1.944173 8.496005 2.372362 42 1 0 0.507739 10.883008 -0.871662 43 1 0 -1.364375 11.708332 0.598543 44 1 0 -0.909861 10.827897 5.198380 45 1 0 0.190843 9.913823 6.237838 46 1 0 -0.389484 6.452576 3.715198 47 1 0 -2.156696 6.498635 3.621129 48 1 0 -1.184083 7.378496 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832650 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654759 4.216151 4.778207 0.000000 5 N 5.378447 3.427797 5.617150 3.005364 0.000000 6 N 6.183152 4.702401 5.768825 3.121381 1.348293 7 N 7.488933 4.539807 5.745838 4.797321 2.185601 8 N 2.551584 5.223642 7.403763 2.809679 4.514969 9 N 9.329652 12.576983 13.252693 9.030312 10.427668 10 C 7.350892 5.169964 5.811390 4.230299 2.075077 11 C 6.306657 3.318798 5.600065 4.118769 1.344191 12 C 3.965667 2.910616 5.887941 2.415636 1.440378 13 C 3.993370 2.859263 4.867122 1.402851 2.493024 14 C 2.843005 3.063979 5.790596 2.436243 3.824204 15 C 3.753772 3.991424 5.469349 2.902188 5.033090 16 C 1.732903 4.200385 7.107851 2.962344 4.296556 17 C 1.712920 6.230977 9.481426 5.005272 5.942925 18 C 2.538949 6.268500 8.773738 4.115051 5.456189 19 C 8.173509 11.465296 12.342622 8.000890 9.421231 20 C 3.976222 7.543756 9.507663 4.791885 6.230378 21 C 4.690739 8.615618 10.867750 6.119015 7.231816 22 C 6.061743 9.834954 11.684923 6.998949 8.170434 23 C 6.750408 10.111249 11.286026 6.791762 8.238080 24 C 6.282668 9.220123 9.983573 5.626022 7.374806 25 C 4.970315 7.909947 9.023256 4.493817 6.325208 26 C 5.199219 2.365593 3.614185 2.346010 2.877619 27 C 6.351660 3.615239 2.342758 2.634352 3.660051 28 C 7.500380 4.068644 1.341868 4.015713 4.606812 29 C 7.731757 3.612035 2.345549 4.925011 4.941820 30 C 6.820829 2.344404 3.601030 4.776969 4.388185 31 C 5.519025 1.357241 4.053578 3.666246 3.354638 32 H 8.264920 6.219501 6.217043 4.910568 3.113061 33 H 6.230835 2.672159 5.813077 4.650966 2.126861 34 H 4.165299 4.757584 5.715418 0.970864 3.415605 35 H 2.839519 2.353316 6.087183 3.347200 4.019380 36 H 2.444968 7.120260 10.554792 6.062933 6.844405 37 H 4.413350 8.617928 11.381243 6.625827 7.456282 38 H 6.757348 10.686993 12.732272 8.021316 9.016895 39 H 7.105373 9.668301 9.838940 5.800297 7.709860 40 H 4.910267 7.307689 8.011596 3.629715 5.812673 41 H 6.505547 4.498513 2.585328 2.240093 3.916334 42 H 8.755665 4.498949 2.583950 5.964110 5.901732 43 H 7.252876 2.556211 4.497958 5.741225 5.043748 44 H 3.699651 2.319879 6.397017 3.345311 2.052568 45 H 3.617326 3.891601 6.706826 2.576927 2.053898 46 H 4.227850 4.804228 5.416275 2.555831 5.204299 47 H 3.541534 4.577815 6.406879 3.897638 5.934004 48 H 4.647228 3.726989 4.682563 3.260522 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829459 6.676376 0.000000 9 N 9.782984 11.997266 7.608336 0.000000 10 C 1.318605 1.356241 6.131503 10.833347 0.000000 11 C 2.202429 1.316532 5.757184 11.721524 2.080961 12 C 2.436012 3.585712 3.288419 9.918916 3.463417 13 C 3.210061 4.413991 2.959535 9.974453 4.227989 14 C 4.647661 5.820192 2.465139 10.012347 5.717898 15 C 5.698780 6.886924 3.135390 10.288327 6.730758 16 C 4.958179 6.459737 1.300751 8.866555 6.177230 17 C 6.433867 8.090454 2.300816 7.744265 7.690955 18 C 5.710574 7.604189 1.376174 6.844785 7.016969 19 C 8.855269 11.078819 6.466606 1.158954 9.960647 20 C 6.186062 8.270707 2.455429 5.378700 7.481498 21 C 7.164420 9.210806 3.726580 4.819529 8.417090 22 C 7.911294 10.037695 4.865506 3.500823 9.117686 23 C 7.799610 10.017783 5.071412 2.586639 8.976840 24 C 6.909298 9.159781 4.230095 3.503391 8.103237 25 C 6.047656 8.252043 2.851314 4.822609 7.313874 26 C 3.657742 4.167876 4.416630 11.330318 4.285455 27 C 4.038091 4.526796 5.178829 11.552563 4.491591 28 C 5.010345 4.954131 6.520974 12.879332 5.160714 29 C 5.603925 5.081532 7.184859 13.934194 5.624051 30 C 5.332527 4.753863 6.661156 13.758769 5.454139 31 C 4.410853 4.285668 5.338136 12.518350 4.806615 32 H 2.093596 2.144069 6.857727 10.847260 1.077169 33 H 3.225081 2.145468 6.092299 12.480913 3.138945 34 H 3.454143 5.367745 1.993138 8.157955 4.693497 35 H 5.072975 5.879991 3.315346 10.917314 6.017467 36 H 7.319878 8.950376 3.339854 7.701910 8.556329 37 H 7.536551 9.447218 4.069770 5.620789 8.769341 38 H 8.765210 10.843169 5.823342 3.479608 9.938109 39 H 7.111694 9.369645 4.865095 3.484920 8.239378 40 H 5.537638 7.720309 2.495058 5.635458 6.796289 41 H 3.975163 4.881319 4.934004 10.780677 4.541430 42 H 6.516883 5.768605 8.253554 14.943442 6.392976 43 H 6.087968 5.234863 7.413551 14.645054 6.117991 44 H 3.279278 3.905402 3.766899 10.645095 4.105478 45 H 2.600899 4.193049 2.688208 8.939060 3.801600 46 H 5.621111 7.058343 2.928440 9.534976 6.702691 47 H 6.657403 7.844357 3.442947 10.479416 7.722571 48 H 5.897773 6.796857 4.135530 11.231594 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862132 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505244 1.499285 2.477731 17 C 7.059187 4.642843 4.775081 3.904005 4.685358 18 C 6.701580 4.261758 4.243122 3.657465 4.328559 19 C 10.729632 8.843123 8.893751 8.885362 9.193379 20 C 7.539965 5.241852 5.256238 4.914151 5.440389 21 C 8.506313 6.291248 6.504437 6.129374 6.731579 22 C 9.463051 7.367359 7.566679 7.320522 7.834370 23 C 9.560907 7.552845 7.595336 7.511088 7.870398 24 C 8.712962 6.706102 6.560929 6.562505 6.804704 25 C 7.668818 5.506991 5.307271 5.204427 5.504035 26 C 3.275495 2.526999 1.516899 2.515761 3.005632 27 C 3.988716 3.631445 2.524607 3.556884 3.573074 28 C 4.572013 4.768036 3.792937 4.697690 4.577410 29 C 4.599154 5.104595 4.333169 5.071151 5.083529 30 C 3.985562 4.385384 3.832051 4.404261 4.703197 31 C 3.273609 3.084382 2.547410 3.131200 3.707733 32 H 3.120547 4.448940 5.126396 6.639660 7.570828 33 H 1.077347 2.826904 3.682260 4.707021 5.885209 34 H 4.664422 2.621643 1.920089 2.500079 3.033655 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928206 5.585015 5.825548 4.937370 5.690467 37 H 8.664045 6.453072 6.799822 6.301040 7.018431 38 H 10.278430 8.231801 8.528955 8.252400 8.813452 39 H 9.030659 7.162927 6.898018 7.032280 7.137737 40 H 7.144088 5.016898 4.583628 4.572012 4.725279 41 H 4.483906 3.885450 2.719273 3.784176 3.663074 42 H 5.422495 6.151550 5.412470 6.114834 6.040424 43 H 4.452460 5.044189 4.676144 5.091804 5.453721 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207094 46 H 6.166501 4.169162 2.767308 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712554 3.018463 2.496354 3.709270 1.398292 22 C 5.963309 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757801 2.478377 3.711030 1.397696 26 C 3.835238 6.192386 5.727613 10.276212 6.743219 27 C 4.831427 7.193726 6.540892 10.560141 7.378071 28 C 6.074134 8.471126 7.884687 11.904870 8.754094 29 C 6.521386 8.909129 8.511752 12.921316 9.526841 30 C 5.825332 8.127936 7.909873 12.698396 9.050877 31 C 4.495998 6.775076 6.558805 11.439557 7.717104 32 H 7.044168 8.467682 7.696373 10.057598 7.993656 33 H 5.482367 7.202635 7.028133 11.452144 8.018996 34 H 2.496701 4.242063 3.231406 7.103537 3.825671 35 H 2.116861 4.256749 4.325282 9.776738 5.690559 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821541 2.724489 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158577 5.872354 4.619221 2.667327 3.396753 40 H 3.755205 4.025706 2.674452 4.583195 2.142991 41 H 4.854061 7.113357 6.283599 9.830538 6.939755 42 H 7.578838 9.968894 9.583967 13.944740 10.595664 43 H 6.468632 8.673102 8.597230 13.567621 9.808978 44 H 3.048897 4.665131 4.601954 9.545422 5.747016 45 H 2.623887 3.921999 3.447474 7.860553 4.309527 46 H 2.745583 4.788893 4.146496 8.476609 5.019945 47 H 2.700003 4.528824 4.396400 9.376489 5.559564 48 H 3.427346 5.714988 5.377462 10.154038 6.478006 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012792 9.055354 9.014335 7.910039 6.698269 27 C 8.711443 9.628109 9.391612 8.171411 7.077087 28 C 10.088325 11.009989 10.756326 9.517832 8.443336 29 C 10.818277 11.837008 11.712188 10.533770 9.381827 30 C 10.271405 11.383840 11.419643 10.339521 9.106155 31 C 8.914041 10.045528 10.136026 9.105248 7.844593 32 H 8.885879 9.449549 9.194971 8.331331 7.694733 33 H 8.971407 10.023960 10.224375 9.401873 8.275112 34 H 5.160370 6.037549 5.860437 4.727877 3.549535 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914572 4.237206 5.264655 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296138 9.100746 8.731259 7.454489 6.457832 42 H 11.893314 12.903500 12.753139 11.555269 10.422606 43 H 10.977785 12.140548 12.261841 11.232119 9.968843 44 H 6.694169 7.868481 8.214025 7.466034 6.219061 45 H 5.285909 6.338313 6.570745 5.815772 4.650841 46 H 6.373854 7.347623 7.216224 6.058045 4.837788 47 H 6.757773 7.899570 8.039826 7.069686 5.768763 48 H 7.786304 8.873271 8.855675 7.735933 6.465851 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174316 5.768814 6.330407 6.324686 33 H 3.350760 4.241788 4.665124 4.386000 3.517381 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235589 8.262402 9.532881 9.935551 9.105931 37 H 8.310964 9.147209 10.505901 11.120054 10.450271 38 H 10.030607 10.650357 12.032923 12.827367 12.325757 39 H 8.136449 8.216066 9.514965 10.625608 10.571160 40 H 5.880795 6.139303 7.486896 8.480686 8.301481 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444674 4.433483 5.669940 6.125341 5.452812 46 H 3.359564 3.615938 4.721674 5.487559 5.324592 47 H 3.997809 4.616200 5.527935 5.915380 5.449042 48 H 2.664453 3.042318 3.799658 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417715 5.335157 5.210197 0.000000 35 H 2.797455 7.017050 4.408722 3.506187 0.000000 36 H 7.756723 9.312523 8.044134 5.277450 5.197337 37 H 9.075207 9.309924 9.029074 5.700702 6.818912 38 H 10.973195 10.250885 10.820524 7.063440 8.932390 39 H 9.408792 8.362757 9.784273 4.992096 8.045130 40 H 7.096810 7.194133 7.758467 2.737893 5.590518 41 H 3.357738 5.078004 4.935940 3.150640 4.414765 42 H 3.376615 7.020061 5.159079 6.903257 5.942124 43 H 2.128750 7.008725 3.760251 6.533407 4.522532 44 H 2.962870 5.150192 2.558227 3.528474 2.456103 45 H 4.131930 4.666076 3.717794 2.380888 3.252348 46 H 4.351810 7.433064 6.367173 2.574665 3.053682 47 H 4.501208 8.585468 6.689748 3.864967 2.512796 48 H 3.200024 7.614891 5.754174 3.670521 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278083 0.000000 38 H 4.692969 2.452539 0.000000 39 H 6.294797 4.942074 4.287950 0.000000 40 H 4.757116 4.283379 4.941616 2.468955 0.000000 41 H 8.186651 8.843726 10.146985 7.394846 5.468586 42 H 10.990622 12.198436 13.898540 11.608668 9.502180 43 H 9.597991 11.071265 13.048331 11.517916 9.210466 44 H 5.527630 6.688066 8.668030 8.014623 5.811835 45 H 4.821201 5.458757 7.180138 6.351016 4.310236 46 H 5.805911 6.817166 8.371373 6.278980 3.955964 47 H 5.431170 6.953913 8.829542 7.477623 5.104247 48 H 6.719092 8.079157 9.864368 7.988315 5.618692 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380055 6.439956 6.187643 4.649092 4.322120 47 H 4.729274 6.819612 6.074927 4.773345 4.901184 48 H 3.322477 5.107258 4.707017 4.427714 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676018277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277732063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000015 -0.000020 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2730 375. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 0.000001481 -0.000000114 2 9 0.000001322 0.000001689 0.000000644 3 9 0.000000364 0.000000339 0.000000173 4 8 -0.000000063 -0.000000240 0.000000010 5 7 0.000001337 -0.000000228 0.000000554 6 7 0.000001450 -0.000000945 0.000000933 7 7 0.000002249 -0.000000647 0.000001208 8 7 -0.000000657 0.000000182 -0.000000221 9 7 -0.000002415 -0.000003385 -0.000001120 10 6 0.000001983 -0.000001380 0.000000676 11 6 0.000002034 -0.000000086 0.000000976 12 6 0.000000921 0.000000129 0.000000407 13 6 0.000000278 0.000000588 0.000000194 14 6 0.000000003 0.000001109 -0.000000060 15 6 -0.000000770 0.000001303 -0.000000358 16 6 -0.000000464 0.000000812 -0.000000200 17 6 -0.000000514 0.000000647 -0.000000300 18 6 -0.000000813 0.000000021 -0.000000351 19 6 -0.000002138 -0.000002731 -0.000001039 20 6 -0.000001161 -0.000000628 -0.000000568 21 6 -0.000001127 -0.000000883 -0.000000546 22 6 -0.000001459 -0.000001536 -0.000000745 23 6 -0.000001816 -0.000002063 -0.000000806 24 6 -0.000001849 -0.000001857 -0.000000852 25 6 -0.000001354 -0.000001255 -0.000000611 26 6 0.000000618 0.000000713 0.000000215 27 6 0.000000353 0.000000377 0.000000207 28 6 0.000000550 0.000000733 0.000000224 29 6 0.000001124 0.000001263 0.000000508 30 6 0.000001321 0.000001609 0.000000667 31 6 0.000001074 0.000001369 0.000000442 32 1 0.000002016 -0.000001851 0.000000962 33 1 0.000002341 0.000000541 0.000001076 34 1 -0.000000351 -0.000000318 -0.000000207 35 1 0.000000214 0.000001631 0.000000105 36 1 -0.000000695 0.000000719 -0.000000311 37 1 -0.000000961 -0.000000456 -0.000000440 38 1 -0.000001528 -0.000001701 -0.000000732 39 1 -0.000001984 -0.000002281 -0.000000915 40 1 -0.000001405 -0.000001051 -0.000000655 41 1 -0.000000013 -0.000000059 0.000000013 42 1 0.000001266 0.000001485 0.000000600 43 1 0.000001684 0.000002117 0.000000797 44 1 0.000001270 0.000000715 0.000000566 45 1 0.000000744 -0.000000131 0.000000327 46 1 -0.000001107 0.000000827 -0.000000526 47 1 -0.000001083 0.000001774 -0.000000509 48 1 -0.000000578 0.000001539 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001114 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 0.000000047 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 3.50D-11 DEPred=-1.95D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00157 0.00253 0.00272 0.00354 0.00679 Eigenvalues --- 0.00853 0.01137 0.01335 0.01689 0.01731 Eigenvalues --- 0.01831 0.01871 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02243 0.02256 0.02268 0.02275 0.02282 Eigenvalues --- 0.02299 0.02315 0.02316 0.02335 0.02430 Eigenvalues --- 0.02518 0.02633 0.02905 0.03744 0.04573 Eigenvalues --- 0.04885 0.05009 0.05355 0.05452 0.05591 Eigenvalues --- 0.05701 0.05991 0.06466 0.06732 0.07195 Eigenvalues --- 0.07560 0.08179 0.08292 0.09541 0.12781 Eigenvalues --- 0.14687 0.15558 0.15793 0.15921 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16027 0.16092 0.16182 0.16737 0.17184 Eigenvalues --- 0.19094 0.19559 0.20873 0.22037 0.22170 Eigenvalues --- 0.22797 0.22874 0.23041 0.23782 0.24111 Eigenvalues --- 0.24375 0.24611 0.24875 0.24988 0.25005 Eigenvalues --- 0.25470 0.25661 0.25933 0.26181 0.27539 Eigenvalues --- 0.29570 0.29763 0.30414 0.30894 0.32264 Eigenvalues --- 0.33563 0.34450 0.34766 0.34989 0.35039 Eigenvalues --- 0.35112 0.35163 0.35408 0.35852 0.35951 Eigenvalues --- 0.35991 0.36019 0.36027 0.36038 0.36195 Eigenvalues --- 0.36468 0.36472 0.36536 0.37255 0.38365 Eigenvalues --- 0.39164 0.40997 0.41553 0.42510 0.42921 Eigenvalues --- 0.43439 0.44131 0.46128 0.46317 0.47098 Eigenvalues --- 0.47267 0.47603 0.47924 0.48033 0.48330 Eigenvalues --- 0.48824 0.50074 0.50807 0.52171 0.52800 Eigenvalues --- 0.53112 0.53708 0.54856 0.56045 0.60883 Eigenvalues --- 0.63982 0.69425 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.82800177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57290852D-03 Quartic linear search produced a step of -0.81324. Iteration 1 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 0.00000 1.56144 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.307739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092290 6.695092 2 9 0 -1.721946 11.017708 3.033572 3 9 0 2.311680 9.208281 -0.085586 4 8 0 1.182235 8.320716 4.471589 5 7 0 1.081378 11.279532 4.988729 6 7 0 2.355795 11.068391 5.374958 7 7 0 2.181685 13.006233 4.224085 8 7 0 -0.474762 7.323552 6.509809 9 7 0 3.565058 4.010544 12.040685 10 6 0 2.971516 12.130625 4.894059 11 6 0 0.999566 12.431911 4.301576 12 6 0 0.044967 10.310218 5.235654 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247076 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169442 7.369965 8.065336 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814062 4.523577 11.322371 20 6 0 0.071304 6.388393 8.713537 21 6 0 -0.192547 6.308624 10.084391 22 6 0 0.700500 5.696724 10.942111 23 6 0 1.887082 5.154648 10.438774 24 6 0 2.164371 5.234353 9.071829 25 6 0 1.261865 5.845927 8.221755 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217017 9.191708 1.985634 28 6 0 1.306609 9.651813 0.684946 29 6 0 0.400634 10.547858 0.149012 30 6 0 -0.631537 11.001406 0.958248 31 6 0 -0.717791 10.539231 2.255861 32 1 0 4.028139 12.282162 5.038554 33 1 0 0.071167 12.800428 3.897910 34 1 0 1.026356 7.880753 5.322889 35 1 0 -2.084114 8.960742 4.117923 36 1 0 -2.727433 7.222457 8.973521 37 1 0 -1.096388 6.741465 10.489471 38 1 0 0.491448 5.641182 12.000466 39 1 0 3.081882 4.815651 8.684645 40 1 0 1.469391 5.902953 7.163662 41 1 0 1.944190 8.496026 2.372373 42 1 0 0.507746 10.883006 -0.871664 43 1 0 -1.364384 11.708313 0.598531 44 1 0 -0.909881 10.827894 5.198372 45 1 0 0.190826 9.913832 6.237838 46 1 0 -0.389455 6.452570 3.715215 47 1 0 -2.156665 6.498617 3.621125 48 1 0 -1.184043 7.378478 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378414 3.427800 5.617152 3.005362 0.000000 6 N 6.183117 4.702407 5.768839 3.121384 1.348293 7 N 7.488899 4.539812 5.745833 4.797315 2.185601 8 N 2.551585 5.223646 7.403763 2.809682 4.514979 9 N 9.329650 12.576997 13.252694 9.030318 10.427701 10 C 7.350857 5.169970 5.811398 4.230297 2.075077 11 C 6.306624 3.318800 5.600056 4.118762 1.344191 12 C 3.965636 2.910616 5.887941 2.415635 1.440378 13 C 3.993358 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824205 15 C 3.753790 3.991427 5.469351 2.902186 5.033091 16 C 1.732902 4.200381 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942899 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465308 12.342623 8.000896 9.421260 20 C 3.976222 7.543759 9.507661 4.791884 6.230384 21 C 4.690739 8.615600 10.867732 6.118993 7.231775 22 C 6.061743 9.834943 11.684907 6.998933 8.170409 23 C 6.750406 10.111259 11.286026 6.791766 8.238103 24 C 6.282665 9.220151 9.983590 5.626049 7.374874 25 C 4.970313 7.909974 9.023274 4.493848 6.325275 26 C 5.199209 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606815 29 C 7.731750 3.612035 2.345549 4.925012 4.941824 30 C 6.820818 2.344404 3.601030 4.776970 4.388190 31 C 5.519013 1.357241 4.053578 3.666246 3.354642 32 H 8.264884 6.219508 6.217056 4.910568 3.113062 33 H 6.230805 2.672158 5.813060 4.650957 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415609 35 H 2.839519 2.353314 6.087181 3.347201 4.019382 36 H 2.444970 7.120247 10.554790 6.062926 6.844375 37 H 4.413351 8.617888 11.381210 6.625787 7.456197 38 H 6.757349 10.686970 12.732247 8.021289 9.016844 39 H 7.105369 9.668345 9.838972 5.800343 7.709966 40 H 4.910261 7.307735 8.011632 3.629778 5.812787 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901736 43 H 7.252863 2.556210 4.497958 5.741225 5.043753 44 H 3.699617 2.319879 6.397017 3.345311 2.052568 45 H 3.617290 3.891601 6.706827 2.576926 2.053897 46 H 4.227864 4.804233 5.416287 2.555833 5.204301 47 H 3.541567 4.577813 6.406878 3.897639 5.934004 48 H 4.647247 3.726996 4.682559 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783018 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833387 0.000000 11 C 2.202429 1.316532 5.757193 11.721561 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210065 4.413989 2.959540 9.974462 4.227989 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886923 3.135377 10.288303 6.730759 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433836 8.090428 2.300817 7.744263 7.690925 18 C 5.710564 7.604183 1.376174 6.844784 7.016961 19 C 8.855298 11.078854 6.466605 1.158954 9.960681 20 C 6.186063 8.270713 2.455428 5.378699 7.481502 21 C 7.164369 9.210761 3.726575 4.819529 8.417038 22 C 7.911258 10.037665 4.865503 3.500823 9.117650 23 C 7.799632 10.017811 5.071412 2.586639 8.976865 24 C 6.909377 9.159860 4.230097 3.503390 8.103321 25 C 6.047732 8.252116 2.851318 4.822609 7.313952 26 C 3.657751 4.167874 4.416633 11.330326 4.285460 27 C 4.038103 4.526792 5.178831 11.552568 4.491596 28 C 5.010358 4.954128 6.520974 12.879337 5.160722 29 C 5.603938 5.081532 7.184860 13.934201 5.624061 30 C 5.332539 4.753865 6.661157 13.758779 5.454148 31 C 4.410863 4.285670 5.338139 12.518360 4.806622 32 H 2.093596 2.144069 6.857735 10.847302 1.077169 33 H 3.225082 2.145468 6.092308 12.480951 3.138945 34 H 3.454150 5.367746 1.993140 8.157961 4.693501 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319841 8.950343 3.339854 7.701905 8.556293 37 H 7.536451 9.447123 4.069761 5.620790 8.769237 38 H 8.765144 10.843108 5.823337 3.479609 9.938040 39 H 7.111820 9.369770 4.865100 3.484919 8.239513 40 H 5.537772 7.720432 2.495066 5.635459 6.796424 41 H 3.975172 4.881312 4.934005 10.780679 4.541432 42 H 6.516896 5.768606 8.253555 14.943448 6.392986 43 H 6.087979 5.234868 7.413552 14.645066 6.118001 44 H 3.279277 3.905403 3.766910 10.645121 4.105479 45 H 2.600896 4.193050 2.688220 8.939088 3.801599 46 H 5.621116 7.058343 2.928419 9.534942 6.702694 47 H 6.657406 7.844355 3.442936 10.479391 7.722572 48 H 5.897774 6.796854 4.135517 11.231566 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059164 4.642822 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243119 3.657464 4.328554 19 C 10.729665 8.843146 8.893760 8.885359 9.193357 20 C 7.539972 5.241858 5.256240 4.914149 5.440377 21 C 8.506275 6.291217 6.504417 6.129367 6.731577 22 C 9.463028 7.367341 7.566665 7.320516 7.834363 23 C 9.560933 7.552863 7.595342 7.511086 7.870378 24 C 8.713032 6.706155 6.560956 6.562506 6.804673 25 C 7.668885 5.507045 5.307301 5.204430 5.504005 26 C 3.275489 2.526999 1.516899 2.515761 3.005634 27 C 3.988708 3.631446 2.524607 3.556884 3.573076 28 C 4.572005 4.768037 3.792937 4.697690 4.577413 29 C 4.599149 5.104596 4.333169 5.071150 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570830 33 H 1.077347 2.826905 3.682254 4.707018 5.885204 34 H 4.664423 2.621647 1.920090 2.500077 3.033645 35 H 4.646701 2.757426 2.158268 1.090012 2.154976 36 H 7.928178 5.584991 5.825538 4.937371 5.690478 37 H 8.663962 6.453005 6.799783 6.301028 7.018438 38 H 10.278380 8.231764 8.528931 8.252392 8.813450 39 H 9.030767 7.163007 6.898062 7.032285 7.137697 40 H 7.144198 5.016990 4.583683 4.572019 4.725234 41 H 4.483897 3.885450 2.719273 3.784176 3.663075 42 H 5.422491 6.151551 5.412470 6.114833 6.040427 43 H 4.452460 5.044190 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166500 4.169162 2.767311 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831427 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909124 8.511750 12.921322 9.526841 30 C 5.825330 8.127928 7.909870 12.698404 9.050877 31 C 4.495996 6.775067 6.558803 11.439567 7.717105 32 H 7.044163 8.467650 7.696362 10.057633 7.993657 33 H 5.482364 7.202617 7.028132 11.452177 8.019005 34 H 2.496700 4.242057 3.231403 7.103542 3.825671 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724497 2.720695 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583195 2.142991 41 H 4.854062 7.113355 6.283597 9.830539 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468630 8.673094 8.597228 13.567630 9.808979 44 H 3.048893 4.665110 4.601952 9.545445 5.747023 45 H 2.623881 3.921972 3.447468 7.860578 4.309534 46 H 2.745579 4.788896 4.146484 8.476577 5.019924 47 H 2.700006 4.528844 4.396401 9.376466 5.559556 48 H 3.427346 5.714996 5.377457 10.154012 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012773 9.055340 9.014340 7.910064 6.698295 27 C 8.711424 9.628094 9.391614 8.171432 7.077110 28 C 10.088307 11.009974 10.756328 9.517852 8.443356 29 C 10.818259 11.836994 11.712192 10.533792 9.381848 30 C 10.271387 11.383826 11.419649 10.339545 9.106178 31 C 8.914022 10.045515 10.136032 9.105274 7.844619 32 H 8.885821 9.449506 9.194996 8.331420 7.694814 33 H 8.971377 10.023943 10.224401 9.401937 8.275173 34 H 5.160350 6.037535 5.860441 4.727903 3.549565 35 H 6.797830 8.060859 8.379135 7.515104 6.143215 36 H 2.914579 4.237209 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100729 8.731259 7.454509 6.457853 42 H 11.893296 12.903486 12.753142 11.555290 10.422626 43 H 10.977767 12.140535 12.261848 11.232143 9.968867 44 H 6.694143 7.868467 8.214044 7.466083 6.219110 45 H 5.285874 6.338293 6.570766 5.815832 4.650904 46 H 6.373844 7.347607 7.216194 6.058002 4.837745 47 H 6.757786 7.899574 8.039806 7.069646 5.768722 48 H 7.786299 8.873260 8.855652 7.735901 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768826 6.330420 6.324699 33 H 3.350748 4.241772 4.665108 4.385985 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874414 4.944205 4.032101 36 H 7.235581 8.262397 9.532877 9.935545 9.105923 37 H 8.310926 9.147173 10.505866 11.120018 10.450234 38 H 10.030583 10.650332 12.032898 12.827342 12.325733 39 H 8.136491 8.216104 9.515001 10.625645 10.571200 40 H 5.880843 6.139347 7.486936 8.480725 8.301523 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615949 4.721686 5.487571 5.324602 47 H 3.997809 4.616200 5.527934 5.915378 5.449040 48 H 2.664452 3.042314 3.799656 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335162 5.210197 0.000000 35 H 2.797453 7.017053 4.408722 3.506187 0.000000 36 H 7.756714 9.312483 8.044112 5.277443 5.197339 37 H 9.075169 9.309812 9.029002 5.700666 6.818901 38 H 10.973171 10.250806 10.820483 7.063416 8.932385 39 H 9.408834 8.362905 9.784370 4.992138 8.045139 40 H 7.096855 7.194275 7.758565 2.737959 5.590528 41 H 3.357738 5.078010 4.935925 3.150639 4.414764 42 H 3.376615 7.020077 5.159064 6.903257 5.942121 43 H 2.128750 7.008738 3.760243 6.533407 4.522530 44 H 2.962870 5.150192 2.558231 3.528478 2.456106 45 H 4.131931 4.666074 3.717797 2.380893 3.252349 46 H 4.351818 7.433068 6.367170 2.574654 3.053682 47 H 4.501207 8.585470 6.689743 3.864961 2.512793 48 H 3.200028 7.614891 5.754169 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278105 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757101 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843692 10.146959 7.394883 5.468630 42 H 10.990617 12.198401 13.898515 11.608704 9.502218 43 H 9.597982 11.071228 13.048307 11.517956 9.210507 44 H 5.527605 6.688005 8.667998 8.014695 5.811914 45 H 4.821171 5.458682 7.180097 6.351104 4.310340 46 H 5.805915 6.817166 8.371364 6.278926 3.955903 47 H 5.431194 6.953944 8.829557 7.477566 5.104181 48 H 6.719104 8.079160 9.864362 7.988274 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380065 6.439968 6.187653 4.649093 4.322116 47 H 4.729274 6.819611 6.074925 4.773345 4.901183 48 H 3.322469 5.107260 4.707023 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675968885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277682644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000012 0.000016 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3139 1778. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 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 -0.000000125 0.000001303 -0.000000047 2 9 0.000001375 0.000001674 0.000000584 3 9 0.000000438 0.000000314 0.000000121 4 8 -0.000000115 -0.000000210 -0.000000092 5 7 0.000001393 -0.000000255 0.000000609 6 7 0.000001295 -0.000001097 0.000000657 7 7 0.000002332 -0.000000705 0.000001115 8 7 -0.000000453 0.000000115 -0.000000311 9 7 -0.000002378 -0.000003384 -0.000001092 10 6 0.000001973 -0.000001165 0.000000863 11 6 0.000002089 -0.000000081 0.000001068 12 6 0.000000942 0.000000227 0.000000438 13 6 0.000000354 0.000000519 0.000000087 14 6 -0.000000055 0.000001111 -0.000000101 15 6 -0.000000789 0.000001318 -0.000000396 16 6 -0.000000594 0.000000974 -0.000000318 17 6 -0.000000524 0.000000706 -0.000000340 18 6 -0.000001068 0.000000021 -0.000000074 19 6 -0.000002087 -0.000002792 -0.000000971 20 6 -0.000001167 -0.000000636 -0.000000519 21 6 -0.000001168 -0.000000923 -0.000000573 22 6 -0.000001603 -0.000001503 -0.000000720 23 6 -0.000001840 -0.000002046 -0.000000813 24 6 -0.000001707 -0.000001883 -0.000000874 25 6 -0.000001421 -0.000001130 -0.000000645 26 6 0.000000521 0.000000812 0.000000210 27 6 0.000000262 0.000000423 0.000000295 28 6 0.000000622 0.000000655 0.000000300 29 6 0.000001018 0.000001347 0.000000478 30 6 0.000001269 0.000001622 0.000000742 31 6 0.000001173 0.000001267 0.000000514 32 1 0.000002002 -0.000001856 0.000000950 33 1 0.000002307 0.000000516 0.000001087 34 1 -0.000000331 -0.000000335 -0.000000116 35 1 0.000000258 0.000001625 0.000000134 36 1 -0.000000638 0.000000769 -0.000000407 37 1 -0.000000929 -0.000000525 -0.000000461 38 1 -0.000001528 -0.000001727 -0.000000731 39 1 -0.000001942 -0.000002271 -0.000000931 40 1 -0.000001370 -0.000001031 -0.000000700 41 1 0.000000014 -0.000000093 -0.000000013 42 1 0.000001271 0.000001494 0.000000563 43 1 0.000001704 0.000002111 0.000000780 44 1 0.000001263 0.000000701 0.000000574 45 1 0.000000731 -0.000000117 0.000000366 46 1 -0.000001085 0.000000818 -0.000000524 47 1 -0.000001077 0.000001766 -0.000000498 48 1 -0.000000613 0.000001555 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000037 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= -1.82D-12 DEPred=-3.31D-11 R= 5.50D-02 Trust test= 5.50D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00164 0.00186 0.00276 0.00353 0.00689 Eigenvalues --- 0.00853 0.01136 0.01331 0.01691 0.01737 Eigenvalues --- 0.01833 0.01872 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02244 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02430 Eigenvalues --- 0.02518 0.02635 0.02903 0.03750 0.04576 Eigenvalues --- 0.04943 0.05014 0.05363 0.05467 0.05590 Eigenvalues --- 0.05701 0.05988 0.06471 0.06738 0.07319 Eigenvalues --- 0.07607 0.08187 0.08341 0.09544 0.12782 Eigenvalues --- 0.14756 0.15594 0.15796 0.15922 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16027 0.16091 0.16194 0.16748 0.17195 Eigenvalues --- 0.19091 0.19556 0.20862 0.22040 0.22224 Eigenvalues --- 0.22808 0.22909 0.23040 0.23786 0.24132 Eigenvalues --- 0.24389 0.24613 0.24895 0.24990 0.25007 Eigenvalues --- 0.25559 0.25668 0.25936 0.26178 0.27558 Eigenvalues --- 0.29617 0.29779 0.30428 0.30897 0.32276 Eigenvalues --- 0.33566 0.34429 0.34776 0.34991 0.35038 Eigenvalues --- 0.35113 0.35173 0.35411 0.35852 0.35951 Eigenvalues --- 0.35991 0.36019 0.36025 0.36044 0.36195 Eigenvalues --- 0.36469 0.36478 0.36535 0.37251 0.38372 Eigenvalues --- 0.39158 0.41062 0.41693 0.42525 0.42934 Eigenvalues --- 0.43466 0.44109 0.46131 0.46329 0.47096 Eigenvalues --- 0.47272 0.47596 0.47898 0.48022 0.48334 Eigenvalues --- 0.48831 0.50112 0.50895 0.52227 0.52803 Eigenvalues --- 0.53124 0.53713 0.54867 0.56077 0.60891 Eigenvalues --- 0.63954 0.69540 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.34567264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71593 0.28407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 -0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 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0.00062 D98 -3.13372 0.00000 -0.00000 0.00000 0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 0.00000 -3.13590 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=-5.422713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092288 6.695092 2 9 0 -1.721942 11.017710 3.033576 3 9 0 2.311676 9.208278 -0.085590 4 8 0 1.182234 8.320711 4.471587 5 7 0 1.081382 11.279530 4.988726 6 7 0 2.355802 11.068386 5.374946 7 7 0 2.181686 13.006233 4.224082 8 7 0 -0.474763 7.323554 6.509810 9 7 0 3.565058 4.010548 12.040689 10 6 0 2.971521 12.130621 4.894047 11 6 0 0.999567 12.431912 4.301579 12 6 0 0.044972 10.310216 5.235654 13 6 0 0.064277 9.133270 4.230943 14 6 0 -1.252580 8.310139 4.388831 15 6 0 -1.247082 7.079949 3.480819 16 6 0 -1.420928 7.886516 5.817137 17 6 0 -2.169443 7.369964 8.065336 18 6 0 -0.874237 7.027266 7.792966 19 6 0 2.814062 4.523581 11.322374 20 6 0 0.071303 6.388394 8.713538 21 6 0 -0.192557 6.308608 10.084389 22 6 0 0.700490 5.696708 10.942110 23 6 0 1.887082 5.154651 10.438776 24 6 0 2.164380 5.234373 9.071834 25 6 0 1.261874 5.845946 8.221760 26 6 0 0.183830 9.635115 2.804464 27 6 0 1.217016 9.191705 1.985632 28 6 0 1.306607 9.651811 0.684945 29 6 0 0.400634 10.547858 0.149012 30 6 0 -0.631536 11.001408 0.958250 31 6 0 -0.717789 10.539232 2.255862 32 1 0 4.028145 12.282157 5.038535 33 1 0 0.071165 12.800431 3.897921 34 1 0 1.026356 7.880750 5.322887 35 1 0 -2.084113 8.960746 4.117925 36 1 0 -2.727435 7.222457 8.973521 37 1 0 -1.096407 6.741433 10.489468 38 1 0 0.491431 5.641153 12.000463 39 1 0 3.081898 4.815685 8.684653 40 1 0 1.469407 5.902984 7.163669 41 1 0 1.944188 8.496021 2.372369 42 1 0 0.507744 10.883007 -0.871663 43 1 0 -1.364382 11.708317 0.598535 44 1 0 -0.909875 10.827892 5.198376 45 1 0 0.190834 9.913829 6.237838 46 1 0 -0.389461 6.452570 3.715212 47 1 0 -2.156671 6.498621 3.621127 48 1 0 -1.184052 7.378480 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832632 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216150 4.778208 0.000000 5 N 5.378419 3.427797 5.617151 3.005364 0.000000 6 N 6.183125 4.702402 5.768830 3.121384 1.348293 7 N 7.488903 4.539806 5.745836 4.797320 2.185601 8 N 2.551584 5.223644 7.403764 2.809682 4.514978 9 N 9.329651 12.576994 13.252698 9.030319 10.427699 10 C 7.350863 5.169963 5.811391 4.230300 2.075077 11 C 6.306626 3.318796 5.600063 4.118768 1.344191 12 C 3.965641 2.910616 5.887941 2.415635 1.440378 13 C 3.993360 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753787 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200381 7.107852 2.962345 4.296552 17 C 1.712920 6.230965 9.481425 5.005267 5.942903 18 C 2.538949 6.268496 8.773739 4.115049 5.456185 19 C 8.173507 11.465305 12.342626 8.000896 9.421259 20 C 3.976222 7.543757 9.507664 4.791886 6.230384 21 C 4.690739 8.615604 10.867739 6.119000 7.231789 22 C 6.061743 9.834946 11.684914 6.998938 8.170419 23 C 6.750406 10.111256 11.286029 6.791766 8.238102 24 C 6.282665 9.220144 9.983588 5.626044 7.374861 25 C 4.970313 7.909966 9.023271 4.493841 6.325260 26 C 5.199210 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660052 28 C 7.500376 4.068643 1.341868 4.015713 4.606813 29 C 7.731751 3.612035 2.345549 4.925012 4.941821 30 C 6.820818 2.344404 3.601030 4.776969 4.388186 31 C 5.519014 1.357241 4.053578 3.666246 3.354639 32 H 8.264892 6.219501 6.217046 4.910570 3.113062 33 H 6.230804 2.672157 5.813073 4.650964 2.126861 34 H 4.165294 4.757585 5.715418 0.970864 3.415610 35 H 2.839518 2.353314 6.087181 3.347200 4.019380 36 H 2.444969 7.120247 10.554791 6.062927 6.844379 37 H 4.413351 8.617898 11.381221 6.625799 7.456222 38 H 6.757349 10.686976 12.732256 8.021298 9.016862 39 H 7.105370 9.668334 9.838967 5.800332 7.709943 40 H 4.910263 7.307722 8.011625 3.629762 5.812760 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901733 43 H 7.252864 2.556210 4.497958 5.741225 5.043749 44 H 3.699619 2.319880 6.397018 3.345311 2.052568 45 H 3.617297 3.891601 6.706825 2.576925 2.053897 46 H 4.227862 4.804232 5.416287 2.555832 5.204302 47 H 3.541561 4.577814 6.406881 3.897638 5.934004 48 H 4.647243 3.726995 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676384 0.000000 9 N 9.783021 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833391 0.000000 11 C 2.202429 1.316532 5.757191 11.721559 2.080961 12 C 2.436013 3.585712 3.288426 9.918937 3.463417 13 C 3.210063 4.413990 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698782 6.886924 3.135380 10.288308 6.730759 16 C 4.958177 6.459733 1.300751 8.866555 6.177227 17 C 6.433845 8.090431 2.300817 7.744263 7.690933 18 C 5.710571 7.604186 1.376174 6.844785 7.016966 19 C 8.855302 11.078855 6.466606 1.158954 9.960685 20 C 6.186069 8.270715 2.455428 5.378699 7.481507 21 C 7.164389 9.210777 3.726576 4.819529 8.417059 22 C 7.911276 10.037679 4.865504 3.500823 9.117669 23 C 7.799636 10.017811 5.071412 2.586639 8.976869 24 C 6.909365 9.159848 4.230096 3.503391 8.103309 25 C 6.047719 8.252103 2.851316 4.822609 7.313940 26 C 3.657746 4.167874 4.416633 11.330326 4.285455 27 C 4.038096 4.526794 5.178831 11.552570 4.491592 28 C 5.010350 4.954129 6.520975 12.879339 5.160715 29 C 5.603929 5.081530 7.184860 13.934202 5.624052 30 C 5.332530 4.753861 6.661157 13.758778 5.454140 31 C 4.410856 4.285666 5.338138 12.518359 4.806615 32 H 2.093596 2.144069 6.857738 10.847309 1.077169 33 H 3.225081 2.145468 6.092305 12.480945 3.138945 34 H 3.454151 5.367750 1.993141 8.157961 4.693504 35 H 5.072977 5.879990 3.315346 10.917316 6.017468 36 H 7.319851 8.950347 3.339854 7.701906 8.556301 37 H 7.536484 9.447151 4.069764 5.620790 8.769271 38 H 8.765170 10.843130 5.823339 3.479609 9.938068 39 H 7.111796 9.369747 4.865099 3.484920 8.239489 40 H 5.537743 7.720405 2.495064 5.635459 6.796396 41 H 3.975167 4.881317 4.934006 10.780681 4.541430 42 H 6.516886 5.768603 8.253555 14.943450 6.392977 43 H 6.087971 5.234861 7.413552 14.645065 6.117992 44 H 3.279278 3.905402 3.766905 10.645114 4.105479 45 H 2.600898 4.193050 2.688217 8.939083 3.801600 46 H 5.621116 7.058346 2.928425 9.534949 6.702695 47 H 6.657406 7.844356 3.442938 10.479394 7.722572 48 H 5.897773 6.796856 4.135520 11.231572 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896598 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505243 1.499285 2.477731 17 C 7.059165 4.642824 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328556 19 C 10.729662 8.843142 8.893759 8.885360 9.193361 20 C 7.539971 5.241856 5.256240 4.914150 5.440380 21 C 8.506286 6.291226 6.504423 6.129369 6.731577 22 C 9.463037 7.367346 7.566670 7.320518 7.834364 23 C 9.560930 7.552860 7.595342 7.511086 7.870382 24 C 8.713018 6.706142 6.560950 6.562505 6.804680 25 C 7.668871 5.507031 5.307294 5.204429 5.504012 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988714 3.631446 2.524607 3.556885 3.573077 28 C 4.572011 4.768037 3.792937 4.697690 4.577414 29 C 4.599152 5.104596 4.333169 5.071150 5.083533 30 C 3.985560 4.385384 3.832051 4.404260 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120547 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826904 3.682258 4.707018 5.885207 34 H 4.664425 2.621646 1.920090 2.500077 3.033648 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928178 5.584993 5.825540 4.937371 5.690476 37 H 8.663984 6.453023 6.799794 6.301032 7.018436 38 H 10.278396 8.231775 8.528939 8.252394 8.813450 39 H 9.030745 7.162987 6.898052 7.032283 7.137706 40 H 7.144173 5.016965 4.583669 4.572016 4.725245 41 H 4.483904 3.885450 2.719273 3.784177 3.663076 42 H 5.422493 6.151550 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166503 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586122 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935161 3.752754 2.447906 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727611 10.276219 6.743220 27 C 4.831428 7.193723 6.540892 10.560147 7.378071 28 C 6.074134 8.471123 7.884686 11.904876 8.754095 29 C 6.521385 8.909124 8.511751 12.921323 9.526842 30 C 5.825330 8.127928 7.909871 12.698404 9.050877 31 C 4.495996 6.775068 6.558803 11.439566 7.717104 32 H 7.044166 8.467660 7.696370 10.057640 7.993665 33 H 5.482362 7.202614 7.028129 11.452172 8.019002 34 H 2.496701 4.242058 3.231404 7.103543 3.825672 35 H 2.116861 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596153 2.931926 37 H 4.821536 2.724495 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854063 7.113356 6.283600 9.830541 6.939756 42 H 7.578837 9.968890 9.583966 13.944746 10.595665 43 H 6.468629 8.673094 8.597227 13.567629 9.808978 44 H 3.048891 4.665109 4.601948 9.545439 5.747018 45 H 2.623883 3.921977 3.447469 7.860573 4.309532 46 H 2.745581 4.788897 4.146488 8.476584 5.019929 47 H 2.700005 4.528840 4.396401 9.376469 5.559557 48 H 3.427346 5.714995 5.377459 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012779 9.055344 9.014340 7.910059 6.698289 27 C 8.711431 9.628100 9.391616 8.171428 7.077105 28 C 10.088313 11.009980 10.756329 9.517849 8.443352 29 C 10.818265 11.836999 11.712193 10.533788 9.381843 30 C 10.271392 11.383831 11.419649 10.339540 9.106172 31 C 8.914027 10.045519 10.136032 9.105267 7.844612 32 H 8.885846 9.449530 9.195003 8.331409 7.694803 33 H 8.971383 10.023948 10.224397 9.401923 8.275158 34 H 5.160357 6.037540 5.860442 4.727897 3.549558 35 H 6.797832 8.060860 8.379135 7.515102 6.143214 36 H 2.914577 4.237207 5.264652 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296126 9.100736 8.731262 7.454506 6.457850 42 H 11.893302 12.903491 12.753143 11.555286 10.422622 43 H 10.977772 12.140539 12.261847 11.232138 9.968861 44 H 6.694147 7.868469 8.214038 7.466069 6.219095 45 H 5.285884 6.338299 6.570762 5.815817 4.650887 46 H 6.373846 7.347610 7.216201 6.058012 4.837755 47 H 6.757781 7.899571 8.039809 7.069654 5.768731 48 H 7.786300 8.873262 8.855657 7.735909 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174317 5.768816 6.330409 6.324687 33 H 3.350756 4.241783 4.665120 4.385995 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235582 8.262398 9.532878 9.935546 9.105923 37 H 8.310937 9.147184 10.505877 11.120028 10.450244 38 H 10.030590 10.650340 12.032907 12.827350 12.325740 39 H 8.136481 8.216096 9.514994 10.625637 10.571191 40 H 5.880831 6.139337 7.486927 8.480716 8.301513 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359571 3.615948 4.721685 5.487570 5.324601 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417716 5.335164 5.210200 0.000000 35 H 2.797452 7.017051 4.408720 3.506187 0.000000 36 H 7.756714 9.312494 8.044108 5.277445 5.197338 37 H 9.075179 9.309850 9.029018 5.700677 6.818905 38 H 10.973178 10.250840 10.820493 7.063424 8.932387 39 H 9.408824 8.362880 9.784349 4.992129 8.045136 40 H 7.096843 7.194246 7.758541 2.737942 5.590525 41 H 3.357738 5.078006 4.935936 3.150640 4.414764 42 H 3.376615 7.020063 5.159075 6.903257 5.942121 43 H 2.128750 7.008726 3.760247 6.533407 4.522529 44 H 2.962872 5.150192 2.558228 3.528476 2.456104 45 H 4.131931 4.666076 3.717795 2.380891 3.252350 46 H 4.351817 7.433069 6.367174 2.574656 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512794 48 H 3.200029 7.614890 5.754174 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278098 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294788 4.942074 4.287950 0.000000 40 H 4.757106 4.283379 4.941616 2.468956 0.000000 41 H 8.186649 8.843703 10.146968 7.394876 5.468620 42 H 10.990617 12.198411 13.898523 11.608697 9.502209 43 H 9.597981 11.071237 13.048314 11.517947 9.210496 44 H 5.527604 6.688019 8.668005 8.014675 5.811891 45 H 4.821176 5.458703 7.180110 6.351081 4.310312 46 H 5.805916 6.817166 8.371365 6.278939 3.955918 47 H 5.431190 6.953935 8.829551 7.477578 5.104197 48 H 6.719102 8.079159 9.864363 7.988283 5.618661 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380065 6.439967 6.187651 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773343 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675977229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277690980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000006 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1636 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3331 2864. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000266 0.000001432 -0.000000137 2 9 0.000001274 0.000001707 0.000000658 3 9 0.000000312 0.000000359 0.000000223 4 8 -0.000000076 -0.000000216 -0.000000045 5 7 0.000001507 -0.000000269 0.000000752 6 7 0.000001397 -0.000001033 0.000000603 7 7 0.000002415 -0.000000633 0.000001156 8 7 -0.000000680 0.000000181 -0.000000385 9 7 -0.000002462 -0.000003304 -0.000001188 10 6 0.000001874 -0.000001322 0.000000937 11 6 0.000002048 -0.000000079 0.000000886 12 6 0.000000944 0.000000224 0.000000465 13 6 0.000000290 0.000000388 0.000000215 14 6 -0.000000143 0.000001090 -0.000000030 15 6 -0.000000759 0.000001348 -0.000000346 16 6 -0.000000235 0.000000791 -0.000000040 17 6 -0.000000731 0.000000700 -0.000000297 18 6 -0.000000673 0.000000095 -0.000000517 19 6 -0.000002055 -0.000002837 -0.000000912 20 6 -0.000001095 -0.000000703 -0.000000550 21 6 -0.000001210 -0.000000858 -0.000000513 22 6 -0.000001467 -0.000001589 -0.000000683 23 6 -0.000001784 -0.000002064 -0.000000883 24 6 -0.000001767 -0.000001870 -0.000000805 25 6 -0.000001392 -0.000001206 -0.000000699 26 6 0.000000676 0.000000671 0.000000337 27 6 0.000000442 0.000000374 0.000000061 28 6 0.000000593 0.000000694 0.000000270 29 6 0.000001137 0.000001240 0.000000523 30 6 0.000001355 0.000001652 0.000000509 31 6 0.000000986 0.000001449 0.000000505 32 1 0.000001980 -0.000001851 0.000000942 33 1 0.000002233 0.000000544 0.000001043 34 1 -0.000000344 -0.000000325 -0.000000178 35 1 0.000000227 0.000001631 0.000000086 36 1 -0.000000734 0.000000734 -0.000000269 37 1 -0.000000973 -0.000000478 -0.000000437 38 1 -0.000001539 -0.000001707 -0.000000697 39 1 -0.000001982 -0.000002259 -0.000000918 40 1 -0.000001405 -0.000001023 -0.000000632 41 1 -0.000000025 -0.000000073 0.000000000 42 1 0.000001251 0.000001484 0.000000612 43 1 0.000001687 0.000002117 0.000000800 44 1 0.000001189 0.000000743 0.000000570 45 1 0.000000733 -0.000000127 0.000000341 46 1 -0.000001092 0.000000823 -0.000000514 47 1 -0.000001062 0.000001788 -0.000000509 48 1 -0.000000602 0.000001565 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001114 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 0.000000028 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= -3.00D-11 DEPred=-5.42D-12 R= 5.53D+00 Trust test= 5.53D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00165 0.00193 0.00278 0.00347 0.00687 Eigenvalues --- 0.00856 0.01137 0.01335 0.01690 0.01734 Eigenvalues --- 0.01830 0.01871 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02430 Eigenvalues --- 0.02518 0.02633 0.02901 0.03746 0.04575 Eigenvalues --- 0.04900 0.05008 0.05365 0.05461 0.05591 Eigenvalues --- 0.05702 0.05992 0.06469 0.06735 0.07245 Eigenvalues --- 0.07581 0.08179 0.08308 0.09544 0.12784 Eigenvalues --- 0.14728 0.15588 0.15790 0.15922 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16027 0.16092 0.16189 0.16738 0.17200 Eigenvalues --- 0.19086 0.19563 0.20907 0.22039 0.22199 Eigenvalues --- 0.22805 0.22898 0.23040 0.23791 0.24147 Eigenvalues --- 0.24402 0.24610 0.24881 0.24989 0.25008 Eigenvalues --- 0.25501 0.25667 0.25933 0.26176 0.27538 Eigenvalues --- 0.29603 0.29781 0.30458 0.30904 0.32261 Eigenvalues --- 0.33571 0.34469 0.34775 0.34992 0.35037 Eigenvalues --- 0.35112 0.35175 0.35409 0.35853 0.35952 Eigenvalues --- 0.35991 0.36020 0.36026 0.36044 0.36197 Eigenvalues --- 0.36467 0.36474 0.36540 0.37261 0.38377 Eigenvalues --- 0.39175 0.41013 0.41688 0.42530 0.42923 Eigenvalues --- 0.43467 0.44136 0.46127 0.46283 0.47111 Eigenvalues --- 0.47273 0.47597 0.47902 0.48019 0.48336 Eigenvalues --- 0.48825 0.50130 0.50825 0.52173 0.52812 Eigenvalues --- 0.53134 0.53706 0.54864 0.56052 0.60889 Eigenvalues --- 0.63987 0.69499 1.29157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.81626466D-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= 1.64881433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 -0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 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-3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000015 0.000004 NO Predicted change in Energy=-2.328499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092293 6.695093 2 9 0 -1.721947 11.017705 3.033571 3 9 0 2.311684 9.208283 -0.085584 4 8 0 1.182236 8.320717 4.471590 5 7 0 1.081375 11.279534 4.988729 6 7 0 2.355793 11.068394 5.374959 7 7 0 2.181680 13.006236 4.224085 8 7 0 -0.474762 7.323551 6.509808 9 7 0 3.565057 4.010538 12.040683 10 6 0 2.971513 12.130629 4.894060 11 6 0 0.999562 12.431913 4.301576 12 6 0 0.044965 10.310219 5.235654 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252579 8.310137 4.388829 15 6 0 -1.247075 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817135 17 6 0 -2.169440 7.369969 8.065337 18 6 0 -0.874235 7.027267 7.792965 19 6 0 2.814061 4.523573 11.322369 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192543 6.308630 10.084392 22 6 0 0.700504 5.696728 10.942112 23 6 0 1.887081 5.154646 10.438772 24 6 0 2.164367 5.234345 9.071827 25 6 0 1.261862 5.845920 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191709 1.985635 28 6 0 1.306612 9.651814 0.684948 29 6 0 0.400636 10.547857 0.149012 30 6 0 -0.631536 11.001405 0.958247 31 6 0 -0.717791 10.539229 2.255860 32 1 0 4.028135 12.282167 5.038555 33 1 0 0.071163 12.800428 3.897910 34 1 0 1.026356 7.880754 5.322890 35 1 0 -2.084114 8.960741 4.117922 36 1 0 -2.727431 7.222463 8.973523 37 1 0 -1.096381 6.741477 10.489473 38 1 0 0.491455 5.641191 12.000468 39 1 0 3.081875 4.815637 8.684642 40 1 0 1.469385 5.902942 7.163659 41 1 0 1.944193 8.496028 2.372375 42 1 0 0.507748 10.883005 -0.871663 43 1 0 -1.364384 11.708311 0.598530 44 1 0 -0.909883 10.827894 5.198371 45 1 0 0.190824 9.913833 6.237838 46 1 0 -0.389452 6.452570 3.715215 47 1 0 -2.156663 6.498615 3.621126 48 1 0 -1.184043 7.378477 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378410 3.427800 5.617152 3.005362 0.000000 6 N 6.183114 4.702407 5.768838 3.121384 1.348293 7 N 7.488895 4.539811 5.745833 4.797316 2.185601 8 N 2.551585 5.223646 7.403762 2.809682 4.514980 9 N 9.329650 12.576998 13.252692 9.030318 10.427705 10 C 7.350853 5.169969 5.811397 4.230298 2.075077 11 C 6.306620 3.318800 5.600056 4.118763 1.344191 12 C 3.965633 2.910616 5.887941 2.415635 1.440378 13 C 3.993356 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753792 3.991426 5.469352 2.902187 5.033091 16 C 1.732902 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230963 9.481424 5.005264 5.942896 18 C 2.538949 6.268497 8.773736 4.115047 5.456182 19 C 8.173507 11.465309 12.342621 8.000895 9.421264 20 C 3.976222 7.543759 9.507660 4.791884 6.230384 21 C 4.690740 8.615599 10.867730 6.118991 7.231772 22 C 6.061743 9.834942 11.684905 6.998930 8.170407 23 C 6.750406 10.111259 11.286024 6.791765 8.238106 24 C 6.282664 9.220154 9.983590 5.626051 7.374881 25 C 4.970312 7.909976 9.023274 4.493849 6.325281 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634352 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345548 4.925012 4.941823 30 C 6.820817 2.344404 3.601030 4.776969 4.388189 31 C 5.519012 1.357241 4.053578 3.666246 3.354642 32 H 8.264881 6.219508 6.217055 4.910569 3.113062 33 H 6.230801 2.672157 5.813060 4.650958 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353313 6.087182 3.347201 4.019381 36 H 2.444970 7.120246 10.554790 6.062924 6.844371 37 H 4.413351 8.617885 11.381207 6.625783 7.456190 38 H 6.757350 10.686969 12.732244 8.021286 9.016839 39 H 7.105369 9.668349 9.838974 5.800346 7.709976 40 H 4.910261 7.307738 8.011634 3.629783 5.812797 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901735 43 H 7.252862 2.556211 4.497958 5.741225 5.043752 44 H 3.699613 2.319879 6.397016 3.345311 2.052568 45 H 3.617286 3.891601 6.706826 2.576926 2.053897 46 H 4.227866 4.804232 5.416287 2.555833 5.204301 47 H 3.541569 4.577813 6.406881 3.897639 5.934004 48 H 4.647248 3.726995 4.682562 3.260516 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676386 0.000000 9 N 9.783023 11.997313 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833393 0.000000 11 C 2.202429 1.316532 5.757194 11.721565 2.080961 12 C 2.436013 3.585712 3.288430 9.918944 3.463417 13 C 3.210065 4.413989 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886923 3.135376 10.288302 6.730760 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433833 8.090424 2.300817 7.744263 7.690922 18 C 5.710564 7.604182 1.376174 6.844784 7.016960 19 C 8.855303 11.078859 6.466605 1.158954 9.960685 20 C 6.186064 8.270713 2.455428 5.378699 7.481502 21 C 7.164365 9.210757 3.726575 4.819529 8.417034 22 C 7.911256 10.037662 4.865503 3.500823 9.117647 23 C 7.799636 10.017814 5.071412 2.586639 8.976869 24 C 6.909385 9.159868 4.230097 3.503390 8.103330 25 C 6.047740 8.252123 2.851318 4.822609 7.313960 26 C 3.657751 4.167874 4.416633 11.330326 4.285459 27 C 4.038102 4.526792 5.178830 11.552567 4.491596 28 C 5.010358 4.954128 6.520974 12.879336 5.160721 29 C 5.603937 5.081532 7.184859 13.934201 5.624060 30 C 5.332538 4.753865 6.661157 13.758779 5.454148 31 C 4.410862 4.285670 5.338139 12.518361 4.806621 32 H 2.093596 2.144069 6.857736 10.847308 1.077169 33 H 3.225082 2.145468 6.092309 12.480955 3.138945 34 H 3.454151 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315347 10.917316 6.017469 36 H 7.319837 8.950339 3.339854 7.701905 8.556288 37 H 7.536443 9.447115 4.069760 5.620791 8.769228 38 H 8.765139 10.843103 5.823337 3.479609 9.938034 39 H 7.111833 9.369783 4.865101 3.484919 8.239526 40 H 5.537785 7.720443 2.495067 5.635459 6.796437 41 H 3.975172 4.881312 4.934004 10.780677 4.541432 42 H 6.516895 5.768606 8.253554 14.943448 6.392985 43 H 6.087978 5.234867 7.413552 14.645066 6.118000 44 H 3.279277 3.905403 3.766910 10.645123 4.105479 45 H 2.600897 4.193050 2.688221 8.939091 3.801599 46 H 5.621117 7.058343 2.928419 9.534941 6.702695 47 H 6.657406 7.844355 3.442934 10.479387 7.722572 48 H 5.897776 6.796855 4.135517 11.231565 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059160 4.642819 4.775071 3.904006 4.685368 18 C 6.701575 4.261753 4.243119 3.657464 4.328555 19 C 10.729668 8.843148 8.893760 8.885359 9.193355 20 C 7.539972 5.241858 5.256239 4.914149 5.440377 21 C 8.506272 6.291215 6.504415 6.129367 6.731577 22 C 9.463026 7.367339 7.566663 7.320515 7.834363 23 C 9.560935 7.552865 7.595342 7.511085 7.870377 24 C 8.713039 6.706160 6.560958 6.562506 6.804671 25 C 7.668891 5.507049 5.307303 5.204430 5.504003 26 C 3.275489 2.526999 1.516899 2.515761 3.005634 27 C 3.988708 3.631446 2.524607 3.556885 3.573077 28 C 4.572005 4.768037 3.792937 4.697691 4.577414 29 C 4.599148 5.104596 4.333169 5.071150 5.083532 30 C 3.985559 4.385385 3.832051 4.404261 4.703200 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682254 4.707017 5.885204 34 H 4.664423 2.621648 1.920090 2.500077 3.033646 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928173 5.584987 5.825537 4.937372 5.690480 37 H 8.663954 6.453000 6.799779 6.301027 7.018439 38 H 10.278376 8.231760 8.528928 8.252391 8.813451 39 H 9.030778 7.163014 6.898065 7.032285 7.137694 40 H 7.144208 5.016998 4.583687 4.572019 4.725231 41 H 4.483897 3.885450 2.719273 3.784177 3.663076 42 H 5.422490 6.151551 5.412470 6.114833 6.040428 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166500 4.169162 2.767311 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276219 6.743219 27 C 4.831428 7.193721 6.540890 10.560144 7.378069 28 C 6.074134 8.471122 7.884684 11.904873 8.754093 29 C 6.521385 8.909123 8.511749 12.921321 9.526840 30 C 5.825330 8.127927 7.909870 12.698404 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044163 8.467647 7.696362 10.057638 7.993658 33 H 5.482363 7.202613 7.028131 11.452180 8.019006 34 H 2.496700 4.242055 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724498 2.720695 4.572130 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619221 2.667327 3.396753 40 H 3.755209 4.025697 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830538 6.939753 42 H 7.578837 9.968889 9.583965 13.944744 10.595663 43 H 6.468629 8.673093 8.597227 13.567631 9.808979 44 H 3.048892 4.665107 4.601951 9.545448 5.747023 45 H 2.623881 3.921969 3.447467 7.860581 4.309535 46 H 2.745580 4.788898 4.146485 8.476576 5.019924 47 H 2.700006 4.528845 4.396401 9.376463 5.559554 48 H 3.427346 5.714997 5.377457 10.154011 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012771 9.055338 9.014340 7.910065 6.698296 27 C 8.711422 9.628092 9.391613 8.171433 7.077110 28 C 10.088305 11.009972 10.756327 9.517852 8.443357 29 C 10.818257 11.836992 11.712191 10.533793 9.381849 30 C 10.271386 11.383825 11.419649 10.339547 9.106179 31 C 8.914021 10.045514 10.136033 9.105275 7.844620 32 H 8.885817 9.449504 9.195000 8.331429 7.694823 33 H 8.971374 10.023942 10.224404 9.401943 8.275178 34 H 5.160348 6.037533 5.860441 4.727904 3.549567 35 H 6.797830 8.060858 8.379135 7.515104 6.143216 36 H 2.914580 4.237209 5.264651 5.281284 4.286547 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100727 8.731258 7.454509 6.457854 42 H 11.893294 12.903484 12.753141 11.555291 10.422626 43 H 10.977766 12.140534 12.261848 11.232145 9.968868 44 H 6.694140 7.868466 8.214046 7.466087 6.219114 45 H 5.285871 6.338291 6.570769 5.815838 4.650909 46 H 6.373846 7.347608 7.216193 6.058000 4.837743 47 H 6.757786 7.899574 8.039803 7.069641 5.768718 48 H 7.786299 8.873261 8.855651 7.735900 6.465820 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768825 6.330420 6.324698 33 H 3.350748 4.241773 4.665108 4.385985 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032101 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310923 9.147170 10.505863 11.120015 10.450231 38 H 10.030580 10.650329 12.032895 12.827339 12.325731 39 H 8.136493 8.216106 9.515002 10.625647 10.571202 40 H 5.880846 6.139350 7.486938 8.480728 8.301526 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615948 4.721685 5.487570 5.324601 47 H 3.997809 4.616201 5.527936 5.915379 5.449041 48 H 2.664453 3.042316 3.799658 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335163 5.210197 0.000000 35 H 2.797452 7.017052 4.408721 3.506187 0.000000 36 H 7.756713 9.312479 8.044108 5.277441 5.197339 37 H 9.075166 9.309803 9.028995 5.700662 6.818901 38 H 10.973169 10.250800 10.820479 7.063413 8.932385 39 H 9.408837 8.362920 9.784380 4.992141 8.045139 40 H 7.096858 7.194289 7.758574 2.737964 5.590528 41 H 3.357738 5.078010 4.935925 3.150639 4.414765 42 H 3.376615 7.020075 5.159064 6.903257 5.942122 43 H 2.128750 7.008737 3.760242 6.533407 4.522529 44 H 2.962870 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666074 3.717797 2.380894 3.252348 46 H 4.351817 7.433069 6.367169 2.574654 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512794 48 H 3.200028 7.614893 5.754169 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278107 0.000000 38 H 4.692978 2.452541 0.000000 39 H 6.294784 4.942075 4.287950 0.000000 40 H 4.757100 4.283378 4.941617 2.468956 0.000000 41 H 8.186647 8.843688 10.146956 7.394884 5.468633 42 H 10.990616 12.198397 13.898512 11.608706 9.502220 43 H 9.597981 11.071225 13.048305 11.517959 9.210509 44 H 5.527602 6.688000 8.667996 8.014702 5.811921 45 H 4.821167 5.458675 7.180094 6.351112 4.310349 46 H 5.805918 6.817169 8.371365 6.278923 3.955899 47 H 5.431196 6.953946 8.829557 7.477560 5.104174 48 H 6.719106 8.079161 9.864363 7.988272 5.618649 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380065 6.439967 6.187651 4.649092 4.322116 47 H 4.729276 6.819612 6.074925 4.773344 4.901182 48 H 3.322472 5.107261 4.707023 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676222020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277935767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000008 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2931 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3146 1762. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 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 -0.000000422 0.000001464 -0.000000156 2 9 0.000001366 0.000001699 0.000000586 3 9 0.000000422 0.000000314 0.000000129 4 8 -0.000000137 -0.000000199 -0.000000020 5 7 0.000001469 -0.000000291 0.000000638 6 7 0.000001325 -0.000001062 0.000000630 7 7 0.000002378 -0.000000712 0.000001060 8 7 -0.000000824 0.000000172 -0.000000049 9 7 -0.000002320 -0.000003405 -0.000001044 10 6 0.000001893 -0.000001207 0.000000930 11 6 0.000002113 -0.000000009 0.000001072 12 6 0.000000926 0.000000160 0.000000456 13 6 0.000000345 0.000000464 0.000000089 14 6 -0.000000138 0.000001109 -0.000000099 15 6 -0.000000740 0.000001335 -0.000000369 16 6 -0.000000083 0.000000752 -0.000000108 17 6 -0.000000413 0.000000592 -0.000000223 18 6 -0.000000623 0.000000030 -0.000000554 19 6 -0.000002190 -0.000002741 -0.000001052 20 6 -0.000001187 -0.000000656 -0.000000521 21 6 -0.000001165 -0.000000859 -0.000000753 22 6 -0.000001607 -0.000001527 -0.000000689 23 6 -0.000001760 -0.000002082 -0.000000812 24 6 -0.000001733 -0.000001841 -0.000000914 25 6 -0.000001599 -0.000001083 -0.000000635 26 6 0.000000542 0.000000793 0.000000251 27 6 0.000000311 0.000000416 0.000000235 28 6 0.000000607 0.000000657 0.000000328 29 6 0.000001041 0.000001332 0.000000483 30 6 0.000001294 0.000001635 0.000000680 31 6 0.000001119 0.000001296 0.000000504 32 1 0.000001994 -0.000001851 0.000000934 33 1 0.000002280 0.000000518 0.000001088 34 1 -0.000000344 -0.000000330 -0.000000162 35 1 0.000000228 0.000001622 0.000000108 36 1 -0.000000713 0.000000762 -0.000000340 37 1 -0.000000930 -0.000000541 -0.000000440 38 1 -0.000001539 -0.000001739 -0.000000703 39 1 -0.000001941 -0.000002259 -0.000000915 40 1 -0.000001372 -0.000001030 -0.000000589 41 1 -0.000000009 -0.000000086 -0.000000019 42 1 0.000001262 0.000001495 0.000000570 43 1 0.000001703 0.000002112 0.000000788 44 1 0.000001229 0.000000721 0.000000577 45 1 0.000000745 -0.000000099 0.000000339 46 1 -0.000001109 0.000000828 -0.000000521 47 1 -0.000001080 0.000001768 -0.000000510 48 1 -0.000000612 0.000001561 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001114 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 0.000000044 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= -2.27D-12 DEPred=-2.33D-12 R= 9.76D-01 Trust test= 9.76D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00176 0.00277 0.00353 0.00688 Eigenvalues --- 0.00856 0.01137 0.01335 0.01691 0.01739 Eigenvalues --- 0.01832 0.01873 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02430 Eigenvalues --- 0.02518 0.02636 0.02906 0.03750 0.04577 Eigenvalues --- 0.04946 0.05012 0.05365 0.05470 0.05590 Eigenvalues --- 0.05701 0.05988 0.06473 0.06740 0.07298 Eigenvalues --- 0.07603 0.08184 0.08351 0.09546 0.12785 Eigenvalues --- 0.14760 0.15599 0.15792 0.15923 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16027 0.16092 0.16190 0.16745 0.17195 Eigenvalues --- 0.19094 0.19559 0.20896 0.22041 0.22237 Eigenvalues --- 0.22810 0.22912 0.23037 0.23786 0.24138 Eigenvalues --- 0.24388 0.24611 0.24883 0.24989 0.25007 Eigenvalues --- 0.25565 0.25681 0.25942 0.26177 0.27549 Eigenvalues --- 0.29621 0.29784 0.30448 0.30913 0.32264 Eigenvalues --- 0.33572 0.34475 0.34783 0.34992 0.35038 Eigenvalues --- 0.35113 0.35175 0.35412 0.35853 0.35952 Eigenvalues --- 0.35991 0.36022 0.36027 0.36040 0.36198 Eigenvalues --- 0.36471 0.36482 0.36548 0.37253 0.38416 Eigenvalues --- 0.39172 0.41044 0.41691 0.42568 0.42924 Eigenvalues --- 0.43471 0.44117 0.46130 0.46323 0.47128 Eigenvalues --- 0.47273 0.47593 0.47885 0.48047 0.48332 Eigenvalues --- 0.48831 0.50175 0.50828 0.52216 0.52811 Eigenvalues --- 0.53140 0.53704 0.54872 0.56082 0.60907 Eigenvalues --- 0.64029 0.69556 1.29142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.86259824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57255418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.226529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900743 8.092257 6.695084 2 9 0 -1.721930 11.017729 3.033589 3 9 0 2.311652 9.208259 -0.085602 4 8 0 1.182226 8.320694 4.471578 5 7 0 1.081405 11.279514 4.988723 6 7 0 2.355827 11.068354 5.374927 7 7 0 2.181718 13.006212 4.224080 8 7 0 -0.474765 7.323564 6.509815 9 7 0 3.565076 4.010598 12.040704 10 6 0 2.971551 12.130588 4.894031 11 6 0 0.999594 12.431903 4.301586 12 6 0 0.044988 10.310210 5.235656 13 6 0 0.064275 9.133265 4.230942 14 6 0 -1.252589 8.310147 4.388834 15 6 0 -1.247109 7.079962 3.480816 16 6 0 -1.420934 7.886517 5.817138 17 6 0 -2.169459 7.369933 8.065327 18 6 0 -0.874244 7.027258 7.792964 19 6 0 2.814075 4.523620 11.322386 20 6 0 0.071299 6.388395 8.713540 21 6 0 -0.192594 6.308549 10.084381 22 6 0 0.700458 5.696662 10.942105 23 6 0 1.887088 5.154677 10.438784 24 6 0 2.164419 5.234457 9.071852 25 6 0 1.261907 5.846017 8.221775 26 6 0 0.183826 9.635113 2.804464 27 6 0 1.217002 9.191694 1.985625 28 6 0 1.306593 9.651802 0.684939 29 6 0 0.400626 10.547860 0.149013 30 6 0 -0.631534 11.001420 0.958257 31 6 0 -0.717786 10.539241 2.255869 32 1 0 4.028178 12.282112 5.038509 33 1 0 0.071192 12.800435 3.897941 34 1 0 1.026350 7.880740 5.322882 35 1 0 -2.084117 8.960764 4.117937 36 1 0 -2.727456 7.222414 8.973507 37 1 0 -1.096476 6.741315 10.489450 38 1 0 0.491372 5.641059 12.000450 39 1 0 3.081967 4.815825 8.684681 40 1 0 1.469467 5.903100 7.163692 41 1 0 1.944169 8.496000 2.372357 42 1 0 0.507735 10.883010 -0.871662 43 1 0 -1.364374 11.708338 0.598547 44 1 0 -0.909855 10.827895 5.198384 45 1 0 0.190851 9.913820 6.237838 46 1 0 -0.389489 6.452576 3.715195 47 1 0 -2.156701 6.498639 3.621130 48 1 0 -1.184090 7.378499 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832653 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654761 4.216151 4.778207 0.000000 5 N 5.378455 3.427793 5.617151 3.005365 0.000000 6 N 6.183162 4.702396 5.768820 3.121380 1.348293 7 N 7.488940 4.539802 5.745842 4.797324 2.185601 8 N 2.551584 5.223641 7.403764 2.809679 4.514967 9 N 9.329652 12.576980 13.252699 9.030314 10.427665 10 C 7.350901 5.169958 5.811387 4.230301 2.075077 11 C 6.306662 3.318795 5.600071 4.118773 1.344191 12 C 3.965674 2.910615 5.887941 2.415636 1.440378 13 C 3.993373 2.859263 4.867122 1.402851 2.493024 14 C 2.843005 3.063979 5.790596 2.436243 3.824204 15 C 3.753767 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107851 2.962344 4.296557 17 C 1.712920 6.230978 9.481426 5.005274 5.942931 18 C 2.538949 6.268500 8.773740 4.115052 5.456191 19 C 8.173509 11.465293 12.342628 8.000892 9.421228 20 C 3.976222 7.543755 9.507666 4.791887 6.230379 21 C 4.690738 8.615620 10.867756 6.119021 7.231826 22 C 6.061742 9.834956 11.684930 6.998955 8.170442 23 C 6.750408 10.111247 11.286031 6.791764 8.238078 24 C 6.282668 9.220118 9.983574 5.626019 7.374794 25 C 4.970316 7.909941 9.023257 4.493813 6.325196 26 C 5.199221 2.365593 3.614185 2.346011 2.877619 27 C 6.351661 3.615239 2.342758 2.634352 3.660052 28 C 7.500380 4.068644 1.341868 4.015713 4.606812 29 C 7.731758 3.612035 2.345549 4.925011 4.941819 30 C 6.820830 2.344404 3.601030 4.776969 4.388183 31 C 5.519027 1.357241 4.053578 3.666246 3.354636 32 H 8.264930 6.219494 6.217037 4.910569 3.113061 33 H 6.230838 2.672158 5.813089 4.650971 2.126860 34 H 4.165301 4.757584 5.715419 0.970864 3.415605 35 H 2.839519 2.353316 6.087182 3.347200 4.019379 36 H 2.444968 7.120262 10.554793 6.062936 6.844413 37 H 4.413348 8.617934 11.381252 6.625837 7.456301 38 H 6.757347 10.686996 12.732282 8.021324 9.016908 39 H 7.105373 9.668293 9.838940 5.800290 7.709840 40 H 4.910268 7.307680 8.011593 3.629703 5.812651 41 H 6.505548 4.498513 2.585327 2.240093 3.916335 42 H 8.755665 4.498949 2.583950 5.964110 5.901731 43 H 7.252877 2.556211 4.497958 5.741225 5.043745 44 H 3.699657 2.319880 6.397018 3.345311 2.052568 45 H 3.617336 3.891601 6.706826 2.576926 2.053898 46 H 4.227847 4.804228 5.416273 2.555830 5.204300 47 H 3.541526 4.577817 6.406878 3.897637 5.934004 48 H 4.647223 3.726990 4.682563 3.260523 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829459 6.676375 0.000000 9 N 9.782984 11.997264 7.608337 0.000000 10 C 1.318605 1.356241 6.131503 10.833348 0.000000 11 C 2.202429 1.316532 5.757182 11.721519 2.080961 12 C 2.436013 3.585712 3.288416 9.918911 3.463417 13 C 3.210059 4.413992 2.959535 9.974453 4.227988 14 C 4.647661 5.820192 2.465140 10.012349 5.717897 15 C 5.698779 6.886925 3.135394 10.288334 6.730757 16 C 4.958181 6.459738 1.300751 8.866556 6.177232 17 C 6.433877 8.090461 2.300816 7.744265 7.690965 18 C 5.710580 7.604192 1.376174 6.844785 7.016975 19 C 8.855270 11.078817 6.466606 1.158954 9.960648 20 C 6.186066 8.270708 2.455429 5.378700 7.481503 21 C 7.164437 9.210819 3.726580 4.819529 8.417107 22 C 7.911308 10.037705 4.865507 3.500823 9.117701 23 C 7.799612 10.017783 5.071413 2.586639 8.976842 24 C 6.909287 9.159769 4.230094 3.503391 8.103226 25 C 6.047645 8.252031 2.851313 4.822609 7.313863 26 C 3.657738 4.167876 4.416631 11.330319 4.285452 27 C 4.038087 4.526799 5.178830 11.552567 4.491588 28 C 5.010340 4.954133 6.520975 12.879337 5.160710 29 C 5.603919 5.081531 7.184859 13.934197 5.624045 30 C 5.332521 4.753859 6.661156 13.758770 5.454132 31 C 4.410848 4.285665 5.338136 12.518349 4.806609 32 H 2.093596 2.144069 6.857728 10.847264 1.077169 33 H 3.225081 2.145468 6.092296 12.480907 3.138945 34 H 3.454142 5.367747 1.993138 8.157957 4.693498 35 H 5.072974 5.879989 3.315345 10.917314 6.017466 36 H 7.319890 8.950383 3.339854 7.701910 8.556341 37 H 7.536578 9.447241 4.069771 5.620789 8.769368 38 H 8.765231 10.843186 5.823343 3.479609 9.938132 39 H 7.111672 9.369624 4.865095 3.484920 8.239356 40 H 5.537613 7.720286 2.495057 5.635458 6.796265 41 H 3.975160 4.881324 4.934005 10.780682 4.541430 42 H 6.516876 5.768605 8.253555 14.943446 6.392970 43 H 6.087962 5.234858 7.413550 14.645054 6.117984 44 H 3.279278 3.905401 3.766894 10.645087 4.105478 45 H 2.600901 4.193049 2.688204 8.939053 3.801601 46 H 5.621110 7.058344 2.928445 9.534985 6.702691 47 H 6.657402 7.844357 3.442950 10.479422 7.722570 48 H 5.897771 6.796858 4.135533 11.231601 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429406 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862134 3.896598 2.549210 1.529013 0.000000 16 C 5.368090 2.891597 2.505244 1.499285 2.477731 17 C 7.059191 4.642848 4.775083 3.904005 4.685356 18 C 6.701581 4.261759 4.243123 3.657465 4.328560 19 C 10.729628 8.843119 8.893751 8.885364 9.193385 20 C 7.539964 5.241850 5.256239 4.914152 5.440392 21 C 8.506321 6.291253 6.504441 6.129375 6.731579 22 C 9.463057 7.367362 7.566683 7.320523 7.834372 23 C 9.560903 7.552841 7.595336 7.511090 7.870404 24 C 8.712949 6.706091 6.560924 6.562505 6.804712 25 C 7.668806 5.506979 5.307267 5.204428 5.504043 26 C 3.275498 2.526999 1.516899 2.515761 3.005632 27 C 3.988721 3.631446 2.524607 3.556884 3.573073 28 C 4.572018 4.768037 3.792937 4.697690 4.577410 29 C 4.599157 5.104596 4.333169 5.071150 5.083528 30 C 3.985562 4.385384 3.832051 4.404261 4.703197 31 C 3.273610 3.084381 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126395 6.639660 7.570827 33 H 1.077347 2.826904 3.682264 4.707022 5.885211 34 H 4.664423 2.621641 1.920089 2.500080 3.033656 35 H 4.646699 2.757424 2.158267 1.090012 2.154976 36 H 7.928210 5.585021 5.825550 4.937370 5.690463 37 H 8.664062 6.453085 6.799831 6.301042 7.018428 38 H 10.278441 8.231808 8.528961 8.252402 8.813452 39 H 9.030640 7.162910 6.898011 7.032280 7.137748 40 H 7.144067 5.016879 4.583618 4.572012 4.725290 41 H 4.483913 3.885451 2.719273 3.784175 3.663073 42 H 5.422499 6.151550 5.412470 6.114833 6.040423 43 H 4.452458 5.044188 4.676144 5.091804 5.453722 44 H 2.650110 1.086790 2.180973 2.666813 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207095 46 H 6.166503 4.169161 2.767308 2.156224 1.088145 47 H 6.754912 4.688517 3.499409 2.165260 1.088569 48 H 5.812574 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425180 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598904 5.685835 0.000000 20 C 3.586122 2.530729 1.466170 4.219750 0.000000 21 C 4.712554 3.018461 2.496353 3.709270 1.398292 22 C 5.963309 4.394555 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757801 2.478377 3.711030 1.397696 26 C 3.835238 6.192388 5.727614 10.276213 6.743220 27 C 4.831428 7.193727 6.540894 10.560145 7.378073 28 C 6.074134 8.471127 7.884688 11.904875 8.754096 29 C 6.521386 8.909130 8.511753 12.921319 9.526843 30 C 5.825333 8.127936 7.909873 12.698397 9.050877 31 C 4.495999 6.775077 6.558806 11.439557 7.717103 32 H 7.044171 8.467693 7.696380 10.057602 7.993662 33 H 5.482367 7.202636 7.028131 11.452138 8.018992 34 H 2.496702 4.242065 3.231408 7.103539 3.825673 35 H 2.116861 4.256749 4.325282 9.776738 5.690559 36 H 3.480042 1.076064 2.205937 6.596157 2.931927 37 H 4.821541 2.724487 2.720696 4.572129 2.154556 38 H 6.850718 5.055118 4.635665 2.665218 3.396874 39 H 6.158577 5.872354 4.619221 2.667328 3.396753 40 H 3.755205 4.025708 2.674452 4.583195 2.142991 41 H 4.854061 7.113359 6.283601 9.830543 6.939758 42 H 7.578838 9.968894 9.583968 13.944743 10.595666 43 H 6.468632 8.673103 8.597231 13.567620 9.808978 44 H 3.048896 4.665133 4.601952 9.545415 5.747011 45 H 2.623889 3.922007 3.447476 7.860546 4.309525 46 H 2.745584 4.788892 4.146499 8.476618 5.019950 47 H 2.700002 4.528819 4.396400 9.376494 5.559565 48 H 3.427346 5.714985 5.377464 10.154045 6.478009 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012797 9.055358 9.014336 7.910036 6.698266 27 C 8.711449 9.628115 9.391615 8.171410 7.077086 28 C 10.088331 11.009995 10.756329 9.517832 8.443335 29 C 10.818282 11.837013 11.712191 10.533769 9.381825 30 C 10.271409 11.383843 11.419644 10.339519 9.106152 31 C 8.914044 10.045531 10.136025 9.105244 7.844589 32 H 8.885899 9.449567 9.194975 8.331320 7.694722 33 H 8.971410 10.023962 10.224369 9.401860 8.275100 34 H 5.160376 6.037555 5.860439 4.727874 3.549531 35 H 6.797834 8.060861 8.379134 7.515098 6.143209 36 H 2.914569 4.237203 5.264655 5.281295 4.286559 37 H 1.080912 2.127245 3.379593 3.861818 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138018 1.079759 41 H 8.296145 9.100753 8.731263 7.454490 6.457832 42 H 11.893319 12.903505 12.753142 11.555269 10.422604 43 H 10.977788 12.140550 12.261841 11.232115 9.968840 44 H 6.694171 7.868481 8.214018 7.466021 6.219048 45 H 5.285916 6.338316 6.570739 5.815758 4.650827 46 H 6.373856 7.347627 7.216232 6.058056 4.837799 47 H 6.757770 7.899569 8.039830 7.069696 5.768772 48 H 7.786305 8.873274 8.855681 7.735942 6.465859 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174611 5.174311 5.768807 6.330398 6.324677 33 H 3.350767 4.241797 4.665135 4.386009 3.517388 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235590 8.262403 9.532882 9.935552 9.105932 37 H 8.310972 9.147218 10.505909 11.120061 10.450278 38 H 10.030614 10.650365 12.032932 12.827373 12.325762 39 H 8.136444 8.216062 9.514962 10.625604 10.571155 40 H 5.880787 6.139297 7.486891 8.480681 8.301475 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185989 5.164013 5.224168 4.252793 45 H 3.444674 4.433483 5.669940 6.125341 5.452812 46 H 3.359563 3.615936 4.721672 5.487558 5.324591 47 H 3.997809 4.616199 5.527934 5.915380 5.449043 48 H 2.664454 3.042318 3.799658 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771036 0.000000 33 H 2.903770 4.150578 0.000000 34 H 4.417715 5.335158 5.210199 0.000000 35 H 2.797455 7.017048 4.408722 3.506187 0.000000 36 H 7.756725 9.312537 8.044135 5.277453 5.197336 37 H 9.075214 9.309955 9.029085 5.700711 6.818912 38 H 10.973200 10.250912 10.820530 7.063447 8.932390 39 H 9.408786 8.362734 9.784255 4.992090 8.045129 40 H 7.096802 7.194108 7.758448 2.737881 5.590517 41 H 3.357738 5.078002 4.935950 3.150641 4.414765 42 H 3.376615 7.020052 5.159089 6.903258 5.942124 43 H 2.128750 7.008716 3.760255 6.533407 4.522532 44 H 2.962871 5.150192 2.558225 3.528472 2.456102 45 H 4.131930 4.666077 3.717793 2.380885 3.252349 46 H 4.351809 7.433063 6.367176 2.574667 3.053681 47 H 4.501209 8.585467 6.689750 3.864967 2.512796 48 H 3.200024 7.614889 5.754178 3.670523 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278077 0.000000 38 H 4.692965 2.452539 0.000000 39 H 6.294798 4.942074 4.287950 0.000000 40 H 4.757118 4.283379 4.941616 2.468954 0.000000 41 H 8.186653 8.843735 10.146994 7.394844 5.468580 42 H 10.990622 12.198443 13.898547 11.608665 9.502176 43 H 9.597992 11.071271 13.048335 11.517910 9.210459 44 H 5.527632 6.688075 8.668034 8.014606 5.811817 45 H 4.821210 5.458773 7.180146 6.350996 4.310213 46 H 5.805909 6.817165 8.371376 6.278994 3.955980 47 H 5.431164 6.953905 8.829538 7.477637 5.104263 48 H 6.719089 8.079156 9.864369 7.988325 5.618703 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644310 6.233624 4.705344 0.000000 45 H 4.475073 7.182251 6.118874 1.768489 0.000000 46 H 3.380053 6.439954 6.187643 4.649091 4.322121 47 H 4.729273 6.819613 6.074928 4.773344 4.901185 48 H 3.322477 5.107258 4.707017 4.427714 4.772081 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675102710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276816518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000018 -0.000021 0.000027 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2401 2193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2409 1385. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000112 0.000001464 -0.000000079 2 9 0.000001276 0.000001682 0.000000687 3 9 0.000000317 0.000000359 0.000000215 4 8 -0.000000025 -0.000000241 0.000000013 5 7 0.000001307 -0.000000224 0.000000691 6 7 0.000001455 -0.000000929 0.000000863 7 7 0.000002322 -0.000000578 0.000001338 8 7 -0.000000643 0.000000210 -0.000000406 9 7 -0.000002506 -0.000003315 -0.000001209 10 6 0.000002002 -0.000001415 0.000000636 11 6 0.000001996 -0.000000220 0.000000826 12 6 0.000000975 0.000000166 0.000000390 13 6 0.000000243 0.000000595 0.000000233 14 6 0.000000002 0.000001125 -0.000000048 15 6 -0.000000790 0.000001318 -0.000000327 16 6 -0.000000498 0.000000800 -0.000000246 17 6 -0.000000728 0.000000678 -0.000000264 18 6 -0.000000836 0.000000088 -0.000000355 19 6 -0.000001980 -0.000002842 -0.000000893 20 6 -0.000001125 -0.000000663 -0.000000557 21 6 -0.000001160 -0.000000893 -0.000000425 22 6 -0.000001440 -0.000001557 -0.000000725 23 6 -0.000001856 -0.000002040 -0.000000855 24 6 -0.000001844 -0.000001864 -0.000000844 25 6 -0.000001263 -0.000001293 -0.000000640 26 6 0.000000671 0.000000652 0.000000270 27 6 0.000000414 0.000000351 0.000000124 28 6 0.000000525 0.000000763 0.000000196 29 6 0.000001184 0.000001211 0.000000523 30 6 0.000001356 0.000001606 0.000000592 31 6 0.000001015 0.000001450 0.000000445 32 1 0.000002007 -0.000001849 0.000000970 33 1 0.000002299 0.000000572 0.000001044 34 1 -0.000000334 -0.000000334 -0.000000216 35 1 0.000000204 0.000001634 0.000000101 36 1 -0.000000687 0.000000707 -0.000000312 37 1 -0.000000977 -0.000000430 -0.000000432 38 1 -0.000001521 -0.000001698 -0.000000725 39 1 -0.000001987 -0.000002282 -0.000000904 40 1 -0.000001410 -0.000001040 -0.000000697 41 1 -0.000000016 -0.000000055 0.000000028 42 1 0.000001261 0.000001479 0.000000624 43 1 0.000001674 0.000002123 0.000000806 44 1 0.000001229 0.000000736 0.000000556 45 1 0.000000738 -0.000000151 0.000000332 46 1 -0.000001094 0.000000815 -0.000000525 47 1 -0.000001074 0.000001786 -0.000000510 48 1 -0.000000567 0.000001541 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000056 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 5.73D-11 DEPred=-2.23D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00248 0.00273 0.00352 0.00680 Eigenvalues --- 0.00852 0.01138 0.01335 0.01689 0.01733 Eigenvalues --- 0.01830 0.01871 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02268 0.02275 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02431 Eigenvalues --- 0.02518 0.02634 0.02903 0.03745 0.04576 Eigenvalues --- 0.04893 0.05008 0.05359 0.05456 0.05591 Eigenvalues --- 0.05701 0.05992 0.06467 0.06733 0.07206 Eigenvalues --- 0.07559 0.08178 0.08289 0.09542 0.12782 Eigenvalues --- 0.14696 0.15558 0.15795 0.15922 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16027 0.16094 0.16182 0.16740 0.17184 Eigenvalues --- 0.19089 0.19572 0.20885 0.22038 0.22179 Eigenvalues --- 0.22799 0.22873 0.23044 0.23785 0.24118 Eigenvalues --- 0.24366 0.24612 0.24876 0.24988 0.25007 Eigenvalues --- 0.25480 0.25679 0.25933 0.26183 0.27544 Eigenvalues --- 0.29574 0.29767 0.30433 0.30885 0.32260 Eigenvalues --- 0.33582 0.34436 0.34774 0.34990 0.35037 Eigenvalues --- 0.35112 0.35168 0.35409 0.35852 0.35952 Eigenvalues --- 0.35991 0.36023 0.36027 0.36039 0.36196 Eigenvalues --- 0.36468 0.36474 0.36532 0.37275 0.38400 Eigenvalues --- 0.39174 0.40991 0.41648 0.42585 0.42917 Eigenvalues --- 0.43436 0.44117 0.46125 0.46303 0.47110 Eigenvalues --- 0.47266 0.47598 0.47893 0.48052 0.48330 Eigenvalues --- 0.48827 0.50082 0.50826 0.52187 0.52811 Eigenvalues --- 0.53119 0.53703 0.54861 0.56049 0.60894 Eigenvalues --- 0.64002 0.69458 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.23748155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57525643D-03 Quartic linear search produced a step of -0.86385. Iteration 1 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.85974 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89975 0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 0.00000 1.89502 A39 1.98532 -0.00000 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2.09389 A58 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 0.00000 2.09269 A60 2.09130 0.00000 -0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 -0.00000 0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 A69 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A70 2.08927 -0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 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0.00000 -3.13692 D82 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00252 D83 0.00484 0.00000 0.00000 -0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D87 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11982 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01344 D89 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 -0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 -0.00000 0.00000 -3.13306 D93 3.14075 0.00000 -0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00163 D95 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 -0.00000 0.00000 -0.00000 0.00062 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12053 0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.154321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092287 6.695091 2 9 0 -1.721945 11.017710 3.033575 3 9 0 2.311676 9.208280 -0.085590 4 8 0 1.182235 8.320715 4.471588 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355798 11.068389 5.374955 7 7 0 2.181687 13.006232 4.224084 8 7 0 -0.474761 7.323553 6.509809 9 7 0 3.565057 4.010547 12.040689 10 6 0 2.971519 12.130623 4.894055 11 6 0 0.999568 12.431911 4.301578 12 6 0 0.044970 10.310217 5.235654 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252579 8.310138 4.388830 15 6 0 -1.247077 7.079948 3.480819 16 6 0 -1.420927 7.886515 5.817136 17 6 0 -2.169442 7.369962 8.065335 18 6 0 -0.874235 7.027265 7.792964 19 6 0 2.814061 4.523580 11.322374 20 6 0 0.071304 6.388393 8.713537 21 6 0 -0.192551 6.308620 10.084390 22 6 0 0.700496 5.696720 10.942111 23 6 0 1.887081 5.154650 10.438776 24 6 0 2.164373 5.234359 9.071832 25 6 0 1.261868 5.845932 8.221758 26 6 0 0.183829 9.635117 2.804464 27 6 0 1.217015 9.191708 1.985632 28 6 0 1.306607 9.651813 0.684945 29 6 0 0.400632 10.547859 0.149011 30 6 0 -0.631538 11.001408 0.958249 31 6 0 -0.717791 10.539232 2.255862 32 1 0 4.028142 12.282159 5.038548 33 1 0 0.071168 12.800429 3.897914 34 1 0 1.026357 7.880753 5.322888 35 1 0 -2.084114 8.960743 4.117923 36 1 0 -2.727435 7.222453 8.973519 37 1 0 -1.096395 6.741456 10.489469 38 1 0 0.491442 5.641174 12.000466 39 1 0 3.081887 4.815661 8.684650 40 1 0 1.469396 5.902961 7.163665 41 1 0 1.944188 8.496025 2.372370 42 1 0 0.507742 10.883007 -0.871664 43 1 0 -1.364385 11.708316 0.598533 44 1 0 -0.909878 10.827894 5.198374 45 1 0 0.190829 9.913830 6.237838 46 1 0 -0.389456 6.452570 3.715214 47 1 0 -2.156666 6.498619 3.621125 48 1 0 -1.184044 7.378479 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832632 0.000000 3 F 8.625091 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378417 3.427799 5.617153 3.005362 0.000000 6 N 6.183121 4.702405 5.768838 3.121383 1.348293 7 N 7.488902 4.539810 5.745835 4.797316 2.185601 8 N 2.551585 5.223645 7.403763 2.809683 4.514978 9 N 9.329650 12.576996 13.252699 9.030320 10.427701 10 C 7.350861 5.169968 5.811398 4.230297 2.075077 11 C 6.306627 3.318799 5.600059 4.118763 1.344191 12 C 3.965639 2.910616 5.887942 2.415635 1.440378 13 C 3.993359 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824205 15 C 3.753788 3.991428 5.469350 2.902186 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005266 5.942902 18 C 2.538949 6.268497 8.773737 4.115049 5.456184 19 C 8.173507 11.465307 12.342627 8.000898 9.421260 20 C 3.976222 7.543758 9.507663 4.791886 6.230384 21 C 4.690739 8.615601 10.867735 6.118996 7.231779 22 C 6.061742 9.834943 11.684911 6.998936 8.170411 23 C 6.750406 10.111258 11.286029 6.791768 8.238103 24 C 6.282665 9.220150 9.983592 5.626049 7.374870 25 C 4.970313 7.909973 9.023275 4.493847 6.325271 26 C 5.199210 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634353 3.660054 28 C 7.500375 4.068643 1.341868 4.015713 4.606815 29 C 7.731750 3.612035 2.345549 4.925012 4.941824 30 C 6.820818 2.344404 3.601030 4.776970 4.388189 31 C 5.519013 1.357241 4.053578 3.666246 3.354641 32 H 8.264889 6.219506 6.217055 4.910568 3.113062 33 H 6.230807 2.672157 5.813064 4.650959 2.126861 34 H 4.165293 4.757585 5.715418 0.970864 3.415609 35 H 2.839518 2.353315 6.087180 3.347200 4.019382 36 H 2.444969 7.120248 10.554790 6.062927 6.844378 37 H 4.413350 8.617889 11.381214 6.625791 7.456204 38 H 6.757348 10.686971 12.732252 8.021293 9.016849 39 H 7.105370 9.668343 9.838975 5.800342 7.709959 40 H 4.910262 7.307732 8.011633 3.629776 5.812780 41 H 6.505545 4.498513 2.585328 2.240094 3.916335 42 H 8.755658 4.498949 2.583950 5.964111 5.901736 43 H 7.252863 2.556210 4.497958 5.741225 5.043752 44 H 3.699620 2.319879 6.397018 3.345311 2.052568 45 H 3.617294 3.891601 6.706827 2.576925 2.053897 46 H 4.227862 4.804234 5.416286 2.555832 5.204301 47 H 3.541564 4.577814 6.406877 3.897638 5.934004 48 H 4.647245 3.726997 4.682557 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783019 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833388 0.000000 11 C 2.202429 1.316532 5.757192 11.721560 2.080961 12 C 2.436013 3.585712 3.288428 9.918940 3.463417 13 C 3.210064 4.413989 2.959540 9.974463 4.227989 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698782 6.886923 3.135378 10.288306 6.730758 16 C 4.958175 6.459733 1.300751 8.866555 6.177225 17 C 6.433841 8.090431 2.300817 7.744262 7.690929 18 C 5.710567 7.604185 1.376173 6.844784 7.016963 19 C 8.855299 11.078855 6.466605 1.158954 9.960682 20 C 6.186065 8.270713 2.455428 5.378699 7.481503 21 C 7.164374 9.210766 3.726575 4.819529 8.417044 22 C 7.911263 10.037669 4.865503 3.500823 9.117655 23 C 7.799633 10.017811 5.071412 2.586639 8.976866 24 C 6.909374 9.159857 4.230097 3.503391 8.103317 25 C 6.047729 8.252112 2.851318 4.822609 7.313949 26 C 3.657750 4.167874 4.416633 11.330328 4.285459 27 C 4.038102 4.526793 5.178831 11.552571 4.491596 28 C 5.010358 4.954130 6.520975 12.879341 5.160721 29 C 5.603937 5.081533 7.184860 13.934204 5.624060 30 C 5.332537 4.753865 6.661157 13.758780 5.454147 31 C 4.410861 4.285669 5.338139 12.518361 4.806620 32 H 2.093596 2.144069 6.857735 10.847304 1.077169 33 H 3.225081 2.145468 6.092307 12.480949 3.138945 34 H 3.454150 5.367746 1.993141 8.157963 4.693501 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319846 8.950347 3.339854 7.701904 8.556298 37 H 7.536460 9.447131 4.069761 5.620790 8.769247 38 H 8.765151 10.843114 5.823337 3.479609 9.938048 39 H 7.111813 9.369763 4.865100 3.484919 8.239505 40 H 5.537764 7.720424 2.495066 5.635459 6.796416 41 H 3.975172 4.881314 4.934006 10.780683 4.541433 42 H 6.516895 5.768607 8.253555 14.943452 6.392985 43 H 6.087978 5.234867 7.413552 14.645067 6.117999 44 H 3.279277 3.905403 3.766908 10.645118 4.105479 45 H 2.600896 4.193050 2.688218 8.939086 3.801599 46 H 5.621116 7.058343 2.928421 9.534945 6.702694 47 H 6.657406 7.844355 3.442937 10.479393 7.722571 48 H 5.897773 6.796854 4.135518 11.231569 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059166 4.642824 4.775073 3.904005 4.685365 18 C 6.701576 4.261755 4.243120 3.657464 4.328554 19 C 10.729664 8.843145 8.893761 8.885360 9.193359 20 C 7.539972 5.241857 5.256240 4.914149 5.440378 21 C 8.506278 6.291219 6.504419 6.129367 6.731577 22 C 9.463030 7.367342 7.566667 7.320516 7.834363 23 C 9.560932 7.552862 7.595343 7.511086 7.870380 24 C 8.713028 6.706152 6.560955 6.562506 6.804676 25 C 7.668881 5.507041 5.307300 5.204430 5.504008 26 C 3.275490 2.527000 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556884 3.573075 28 C 4.572008 4.768037 3.792937 4.697690 4.577412 29 C 4.599150 5.104597 4.333169 5.071150 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126398 6.639662 7.570830 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033645 35 H 4.646701 2.757426 2.158268 1.090012 2.154976 36 H 7.928180 5.584993 5.825540 4.937371 5.690476 37 H 8.663968 6.453010 6.799786 6.301028 7.018437 38 H 10.278384 8.231766 8.528933 8.252392 8.813450 39 H 9.030761 7.163001 6.898061 7.032285 7.137701 40 H 7.144191 5.016983 4.583680 4.572019 4.725238 41 H 4.483900 3.885450 2.719273 3.784176 3.663073 42 H 5.422493 6.151551 5.412470 6.114833 6.040427 43 H 4.452460 5.044190 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166501 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712549 3.018465 2.496353 3.709271 1.398292 22 C 5.963306 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727611 10.276221 6.743220 27 C 4.831427 7.193722 6.540891 10.560148 7.378071 28 C 6.074134 8.471122 7.884686 11.904877 8.754095 29 C 6.521385 8.909124 8.511750 12.921324 9.526842 30 C 5.825330 8.127928 7.909870 12.698406 9.050878 31 C 4.495996 6.775068 6.558803 11.439567 7.717105 32 H 7.044164 8.467655 7.696365 10.057635 7.993660 33 H 5.482364 7.202618 7.028132 11.452175 8.019004 34 H 2.496700 4.242058 3.231404 7.103544 3.825672 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821533 2.724496 2.720694 4.572130 2.154555 38 H 6.850714 5.055123 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583196 2.142991 41 H 4.854062 7.113355 6.283599 9.830543 6.939756 42 H 7.578837 9.968889 9.583965 13.944748 10.595665 43 H 6.468629 8.673094 8.597228 13.567631 9.808979 44 H 3.048893 4.665111 4.601951 9.545443 5.747021 45 H 2.623882 3.921976 3.447469 7.860576 4.309534 46 H 2.745580 4.788894 4.146484 8.476580 5.019925 47 H 2.700006 4.528842 4.396401 9.376468 5.559556 48 H 3.427346 5.714995 5.377457 10.154015 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012775 9.055342 9.014342 7.910064 6.698295 27 C 8.711427 9.628097 9.391617 8.171433 7.077110 28 C 10.088309 11.009977 10.756330 9.517853 8.443357 29 C 10.818261 11.836996 11.712194 10.533793 9.381848 30 C 10.271388 11.383828 11.419650 10.339545 9.106178 31 C 8.914023 10.045516 10.136033 9.105273 7.844618 32 H 8.885828 9.449513 9.194998 8.331416 7.694811 33 H 8.971378 10.023944 10.224400 9.401933 8.275169 34 H 5.160353 6.037538 5.860443 4.727903 3.549564 35 H 6.797830 8.060858 8.379135 7.515104 6.143215 36 H 2.914577 4.237207 5.264650 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100733 8.731263 7.454511 6.457855 42 H 11.893298 12.903488 12.753144 11.555291 10.422626 43 H 10.977768 12.140536 12.261849 11.232143 9.968866 44 H 6.694143 7.868467 8.214042 7.466078 6.219105 45 H 5.285876 6.338294 6.570765 5.815828 4.650899 46 H 6.373844 7.347608 7.216197 6.058006 4.837749 47 H 6.757784 7.899574 8.039808 7.069649 5.768726 48 H 7.786299 8.873261 8.855654 7.735904 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768825 6.330419 6.324696 33 H 3.350750 4.241776 4.665112 4.385988 3.517371 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936682 4.874413 4.944205 4.032100 36 H 7.235582 8.262398 9.532877 9.935546 9.105923 37 H 8.310929 9.147177 10.505869 11.120020 10.450236 38 H 10.030585 10.650335 12.032902 12.827345 12.325735 39 H 8.136490 8.216104 9.515002 10.625646 10.571199 40 H 5.880841 6.139346 7.486935 8.480725 8.301522 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615948 4.721686 5.487571 5.324602 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664452 3.042313 3.799655 4.217370 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335161 5.210197 0.000000 35 H 2.797452 7.017053 4.408722 3.506186 0.000000 36 H 7.756714 9.312489 8.044114 5.277444 5.197338 37 H 9.075171 9.309823 9.029006 5.700669 6.818901 38 H 10.973173 10.250816 10.820486 7.063420 8.932385 39 H 9.408833 8.362897 9.784364 4.992137 8.045139 40 H 7.096853 7.194266 7.758559 2.737956 5.590528 41 H 3.357738 5.078010 4.935928 3.150639 4.414764 42 H 3.376615 7.020075 5.159068 6.903257 5.942121 43 H 2.128750 7.008736 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528477 2.456106 45 H 4.131931 4.666074 3.717797 2.380892 3.252350 46 H 4.351818 7.433068 6.367171 2.574654 3.053682 47 H 4.501207 8.585469 6.689744 3.864961 2.512793 48 H 3.200029 7.614890 5.754170 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278103 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757102 4.283378 4.941616 2.468956 0.000000 41 H 8.186649 8.843695 10.146964 7.394884 5.468630 42 H 10.990617 12.198403 13.898518 11.608705 9.502218 43 H 9.597982 11.071229 13.048309 11.517955 9.210505 44 H 5.527607 6.688007 8.667999 8.014689 5.811908 45 H 4.821175 5.458688 7.180100 6.351097 4.310332 46 H 5.805914 6.817165 8.371364 6.278931 3.955908 47 H 5.431191 6.953941 8.829555 7.477571 5.104187 48 H 6.719103 8.079159 9.864362 7.988278 5.618655 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705343 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380064 6.439968 6.187653 4.649093 4.322116 47 H 4.729273 6.819610 6.074925 4.773345 4.901183 48 H 3.322468 5.107260 4.707024 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675163631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276877408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= -0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000014 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 2182. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 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 -0.000000080 0.000001287 -0.000000020 2 9 0.000001342 0.000001668 0.000000602 3 9 0.000000409 0.000000335 0.000000155 4 8 -0.000000099 -0.000000202 -0.000000092 5 7 0.000001414 -0.000000290 0.000000694 6 7 0.000001284 -0.000001086 0.000000612 7 7 0.000002373 -0.000000681 0.000001162 8 7 -0.000000437 0.000000099 -0.000000400 9 7 -0.000002420 -0.000003354 -0.000001140 10 6 0.000001965 -0.000001173 0.000000872 11 6 0.000002074 -0.000000123 0.000000978 12 6 0.000000992 0.000000265 0.000000432 13 6 0.000000351 0.000000479 0.000000113 14 6 -0.000000063 0.000001128 -0.000000110 15 6 -0.000000815 0.000001317 -0.000000386 16 6 -0.000000618 0.000000975 -0.000000346 17 6 -0.000000639 0.000000748 -0.000000301 18 6 -0.000001076 0.000000054 -0.000000102 19 6 -0.000001961 -0.000002880 -0.000000843 20 6 -0.000001151 -0.000000654 -0.000000483 21 6 -0.000001192 -0.000000913 -0.000000534 22 6 -0.000001655 -0.000001458 -0.000000686 23 6 -0.000001861 -0.000002034 -0.000000853 24 6 -0.000001697 -0.000001908 -0.000000939 25 6 -0.000001397 -0.000001137 -0.000000667 26 6 0.000000557 0.000000780 0.000000240 27 6 0.000000299 0.000000416 0.000000248 28 6 0.000000635 0.000000653 0.000000281 29 6 0.000001042 0.000001327 0.000000489 30 6 0.000001280 0.000001623 0.000000695 31 6 0.000001134 0.000001311 0.000000518 32 1 0.000001995 -0.000001854 0.000000960 33 1 0.000002271 0.000000531 0.000001061 34 1 -0.000000323 -0.000000341 -0.000000116 35 1 0.000000259 0.000001633 0.000000135 36 1 -0.000000628 0.000000773 -0.000000416 37 1 -0.000000914 -0.000000504 -0.000000454 38 1 -0.000001510 -0.000001715 -0.000000709 39 1 -0.000001941 -0.000002296 -0.000000926 40 1 -0.000001377 -0.000001046 -0.000000722 41 1 0.000000013 -0.000000087 -0.000000003 42 1 0.000001271 0.000001492 0.000000571 43 1 0.000001698 0.000002111 0.000000783 44 1 0.000001223 0.000000713 0.000000566 45 1 0.000000722 -0.000000124 0.000000374 46 1 -0.000001073 0.000000811 -0.000000522 47 1 -0.000001065 0.000001777 -0.000000497 48 1 -0.000000610 0.000001556 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000001115 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 0.000000047 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= -4.41D-11 DEPred=-4.15D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00207 0.00276 0.00349 0.00686 Eigenvalues --- 0.00853 0.01137 0.01332 0.01690 0.01728 Eigenvalues --- 0.01832 0.01871 0.01936 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02244 0.02256 0.02267 0.02275 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02430 Eigenvalues --- 0.02518 0.02635 0.02903 0.03746 0.04577 Eigenvalues --- 0.04898 0.05010 0.05362 0.05461 0.05589 Eigenvalues --- 0.05701 0.05992 0.06466 0.06733 0.07253 Eigenvalues --- 0.07577 0.08182 0.08315 0.09542 0.12781 Eigenvalues --- 0.14685 0.15581 0.15795 0.15922 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16092 0.16189 0.16744 0.17200 Eigenvalues --- 0.19086 0.19562 0.20838 0.22037 0.22191 Eigenvalues --- 0.22797 0.22888 0.23053 0.23788 0.24127 Eigenvalues --- 0.24388 0.24613 0.24891 0.24988 0.25007 Eigenvalues --- 0.25518 0.25680 0.25933 0.26175 0.27562 Eigenvalues --- 0.29591 0.29782 0.30437 0.30890 0.32275 Eigenvalues --- 0.33571 0.34406 0.34781 0.34990 0.35037 Eigenvalues --- 0.35113 0.35172 0.35410 0.35851 0.35952 Eigenvalues --- 0.35990 0.36022 0.36026 0.36044 0.36196 Eigenvalues --- 0.36470 0.36479 0.36529 0.37257 0.38347 Eigenvalues --- 0.39159 0.41049 0.41727 0.42584 0.42930 Eigenvalues --- 0.43438 0.44083 0.46128 0.46281 0.47087 Eigenvalues --- 0.47270 0.47589 0.47866 0.48035 0.48329 Eigenvalues --- 0.48828 0.50086 0.50873 0.52195 0.52802 Eigenvalues --- 0.53116 0.53706 0.54871 0.56061 0.60880 Eigenvalues --- 0.63955 0.69484 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.56440494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74602321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00001 0.00001 -0.89367 D7 -2.97416 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000027 0.000004 NO Predicted change in Energy=-6.828345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900715 8.092310 6.695098 2 9 0 -1.721952 11.017696 3.033565 3 9 0 2.311696 9.208293 -0.085579 4 8 0 1.182240 8.320723 4.471594 5 7 0 1.081365 11.279540 4.988729 6 7 0 2.355783 11.068408 5.374961 7 7 0 2.181662 13.006248 4.224086 8 7 0 -0.474760 7.323546 6.509807 9 7 0 3.565047 4.010511 12.040677 10 6 0 2.971498 12.130646 4.894062 11 6 0 0.999547 12.431918 4.301575 12 6 0 0.044960 10.310220 5.235653 13 6 0 0.064277 9.133273 4.230943 14 6 0 -1.252575 8.310133 4.388828 15 6 0 -1.247063 7.079940 3.480821 16 6 0 -1.420924 7.886515 5.817135 17 6 0 -2.169431 7.369987 8.065343 18 6 0 -0.874230 7.027272 7.792966 19 6 0 2.814054 4.523553 11.322365 20 6 0 0.071307 6.388394 8.713537 21 6 0 -0.192527 6.308655 10.084396 22 6 0 0.700516 5.696747 10.942115 23 6 0 1.887077 5.154633 10.438770 24 6 0 2.164350 5.234307 9.071819 25 6 0 1.261848 5.845890 8.221748 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217026 9.191714 1.985638 28 6 0 1.306620 9.651819 0.684950 29 6 0 0.400640 10.547857 0.149012 30 6 0 -0.631537 11.001399 0.958244 31 6 0 -0.717792 10.539224 2.255857 32 1 0 4.028119 12.282190 5.038560 33 1 0 0.071146 12.800428 3.897906 34 1 0 1.026360 7.880757 5.322892 35 1 0 -2.084111 8.960733 4.117917 36 1 0 -2.727419 7.222488 8.973531 37 1 0 -1.096352 6.741527 10.489480 38 1 0 0.491478 5.641229 12.000474 39 1 0 3.081845 4.815575 8.684631 40 1 0 1.469360 5.902892 7.163651 41 1 0 1.944203 8.496037 2.372380 42 1 0 0.507753 10.883005 -0.871663 43 1 0 -1.364387 11.708301 0.598524 44 1 0 -0.909891 10.827890 5.198368 45 1 0 0.190818 9.913836 6.237838 46 1 0 -0.389440 6.452566 3.715222 47 1 0 -2.156650 6.498606 3.621125 48 1 0 -1.184028 7.378467 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832617 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654746 4.216150 4.778208 0.000000 5 N 5.378391 3.427801 5.617151 3.005363 0.000000 6 N 6.183097 4.702407 5.768836 3.121386 1.348293 7 N 7.488875 4.539811 5.745831 4.797317 2.185601 8 N 2.551585 5.223647 7.403764 2.809684 4.514986 9 N 9.329650 12.577005 13.252695 9.030322 10.427724 10 C 7.350834 5.169970 5.811395 4.230300 2.075077 11 C 6.306599 3.318800 5.600055 4.118764 1.344191 12 C 3.965615 2.910617 5.887940 2.415635 1.440378 13 C 3.993350 2.859262 4.867123 1.402851 2.493024 14 C 2.843008 3.063976 5.790599 2.436244 3.824204 15 C 3.753802 3.991426 5.469357 2.902187 5.033092 16 C 1.732902 4.200378 7.107854 2.962344 4.296549 17 C 1.712920 6.230955 9.481424 5.005260 5.942881 18 C 2.538948 6.268494 8.773737 4.115046 5.456179 19 C 8.173506 11.465315 12.342623 8.000899 9.421281 20 C 3.976221 7.543759 9.507661 4.791884 6.230387 21 C 4.690740 8.615592 10.867724 6.118983 7.231758 22 C 6.061743 9.834938 11.684900 6.998925 8.170399 23 C 6.750405 10.111264 11.286026 6.791768 8.238119 24 C 6.282663 9.220165 9.983597 5.626062 7.374912 25 C 4.970311 7.909987 9.023282 4.493862 6.325310 26 C 5.199203 2.365593 3.614185 2.346011 2.877622 27 C 6.351653 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341868 4.015714 4.606813 29 C 7.731747 3.612035 2.345549 4.925012 4.941823 30 C 6.820811 2.344404 3.601030 4.776970 4.388189 31 C 5.519004 1.357241 4.053578 3.666246 3.354642 32 H 8.264863 6.219508 6.217053 4.910571 3.113062 33 H 6.230780 2.672157 5.813059 4.650958 2.126861 34 H 4.165287 4.757585 5.715417 0.970864 3.415614 35 H 2.839518 2.353312 6.087182 3.347201 4.019381 36 H 2.444970 7.120236 10.554790 6.062920 6.844352 37 H 4.413352 8.617869 11.381195 6.625768 7.456157 38 H 6.757350 10.686960 12.732235 8.021276 9.016822 39 H 7.105368 9.668367 9.838987 5.800365 7.710023 40 H 4.910258 7.307756 8.011650 3.629809 5.812845 41 H 6.505545 4.498513 2.585328 2.240094 3.916332 42 H 8.755656 4.498949 2.583950 5.964111 5.901734 43 H 7.252855 2.556210 4.497958 5.741225 5.043752 44 H 3.699592 2.319880 6.397016 3.345311 2.052568 45 H 3.617267 3.891601 6.706825 2.576925 2.053897 46 H 4.227875 4.804233 5.416295 2.555834 5.204303 47 H 3.541586 4.577811 6.406885 3.897639 5.934005 48 H 4.647258 3.726997 4.682565 3.260514 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829476 6.676391 0.000000 9 N 9.783046 11.997339 7.608336 0.000000 10 C 1.318605 1.356241 6.131520 10.833420 0.000000 11 C 2.202429 1.316531 5.757199 11.721587 2.080961 12 C 2.436013 3.585712 3.288434 9.918957 3.463417 13 C 3.210066 4.413989 2.959542 9.974468 4.227990 14 C 4.647665 5.820191 2.465137 10.012344 5.717899 15 C 5.698785 6.886925 3.135371 10.288291 6.730761 16 C 4.958173 6.459729 1.300751 8.866555 6.177223 17 C 6.433819 8.090408 2.300817 7.744262 7.690907 18 C 5.710562 7.604179 1.376174 6.844784 7.016958 19 C 8.855323 11.078881 6.466605 1.158954 9.960709 20 C 6.186069 8.270717 2.455428 5.378699 7.481507 21 C 7.164349 9.210741 3.726573 4.819530 8.417018 22 C 7.911248 10.037655 4.865501 3.500824 9.117639 23 C 7.799652 10.017831 5.071411 2.586640 8.976887 24 C 6.909424 9.159906 4.230098 3.503391 8.103371 25 C 6.047775 8.252157 2.851319 4.822609 7.313997 26 C 3.657751 4.167874 4.416635 11.330332 4.285460 27 C 4.038101 4.526791 5.178832 11.552571 4.491595 28 C 5.010356 4.954127 6.520975 12.879339 5.160720 29 C 5.603937 5.081530 7.184861 13.934205 5.624059 30 C 5.332538 4.753864 6.661158 13.758785 5.454147 31 C 4.410862 4.285669 5.338140 12.518367 4.806621 32 H 2.093596 2.144069 6.857744 10.847339 1.077169 33 H 3.225081 2.145468 6.092313 12.480973 3.138945 34 H 3.454156 5.367751 1.993142 8.157964 4.693507 35 H 5.072979 5.879991 3.315347 10.917317 6.017469 36 H 7.319819 8.950318 3.339854 7.701903 8.556269 37 H 7.536408 9.447078 4.069757 5.620791 8.769191 38 H 8.765120 10.843083 5.823335 3.479609 9.938014 39 H 7.111891 9.369840 4.865102 3.484919 8.239590 40 H 5.537843 7.720497 2.495069 5.635459 6.796496 41 H 3.975171 4.881311 4.934006 10.780680 4.541431 42 H 6.516894 5.768604 8.253556 14.943452 6.392984 43 H 6.087978 5.234866 7.413553 14.645073 6.118000 44 H 3.279277 3.905402 3.766914 10.645136 4.105478 45 H 2.600897 4.193050 2.688227 8.939106 3.801599 46 H 5.621119 7.058347 2.928411 9.534926 6.702698 47 H 6.657408 7.844355 3.442929 10.479375 7.722573 48 H 5.897776 6.796856 4.135512 11.231553 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697742 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477731 17 C 7.059144 4.642806 4.775066 3.904006 4.685374 18 C 6.701571 4.261750 4.243117 3.657463 4.328553 19 C 10.729687 8.843160 8.893765 8.885359 9.193345 20 C 7.539975 5.241860 5.256240 4.914148 5.440372 21 C 8.506257 6.291203 6.504408 6.129364 6.731576 22 C 9.463018 7.367333 7.566659 7.320513 7.834359 23 C 9.560949 7.552874 7.595346 7.511085 7.870368 24 C 8.713071 6.706182 6.560969 6.562506 6.804657 25 C 7.668920 5.507071 5.307314 5.204430 5.503990 26 C 3.275490 2.526999 1.516899 2.515761 3.005636 27 C 3.988707 3.631445 2.524607 3.556886 3.573080 28 C 4.572004 4.768036 3.792937 4.697692 4.577418 29 C 4.599148 5.104596 4.333169 5.071151 5.083536 30 C 3.985559 4.385385 3.832051 4.404260 4.703203 31 C 3.273607 3.084383 2.547410 3.131199 3.707737 32 H 3.120547 4.448940 5.126399 6.639663 7.570833 33 H 1.077347 2.826904 3.682253 4.707016 5.885204 34 H 4.664427 2.621650 1.920091 2.500076 3.033642 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928153 5.584972 5.825531 4.937372 5.690487 37 H 8.663921 6.452974 6.799764 6.301023 7.018443 38 H 10.278358 8.231747 8.528920 8.252389 8.813450 39 H 9.030826 7.163047 6.898084 7.032286 7.137677 40 H 7.144255 5.017034 4.583709 4.572021 4.725212 41 H 4.483896 3.885449 2.719273 3.784179 3.663080 42 H 5.422489 6.151550 5.412470 6.114834 6.040431 43 H 4.452459 5.044189 4.676144 5.091802 5.453726 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207090 46 H 6.166502 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367182 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712549 3.018468 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447043 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192374 5.727609 10.276224 6.743219 27 C 4.831428 7.193719 6.540889 10.560147 7.378069 28 C 6.074135 8.471120 7.884684 11.904876 8.754093 29 C 6.521385 8.909120 8.511748 12.921325 9.526841 30 C 5.825329 8.127923 7.909868 12.698409 9.050877 31 C 4.495994 6.775061 6.558801 11.439572 7.717105 32 H 7.044162 8.467632 7.696360 10.057665 7.993664 33 H 5.482359 7.202597 7.028127 11.452196 8.019008 34 H 2.496699 4.242052 3.231401 7.103545 3.825670 35 H 2.116862 4.256750 4.325283 9.776741 5.690561 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821531 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055126 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619221 2.667327 3.396753 40 H 3.755210 4.025694 2.674450 4.583196 2.142991 41 H 4.854063 7.113353 6.283597 9.830540 6.939753 42 H 7.578837 9.968886 9.583964 13.944748 10.595663 43 H 6.468628 8.673087 8.597225 13.567636 9.808979 44 H 3.048888 4.665092 4.601947 9.545458 5.747024 45 H 2.623878 3.921953 3.447464 7.860594 4.309537 46 H 2.745580 4.788902 4.146482 8.476562 5.019916 47 H 2.700007 4.528856 4.396402 9.376451 5.559550 48 H 3.427346 5.715003 5.377456 10.154001 6.477987 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397062 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012764 9.055333 9.014343 7.910076 6.698307 27 C 8.711415 9.628087 9.391615 8.171442 7.077120 28 C 10.088298 11.009967 10.756329 9.517861 8.443366 29 C 10.818250 11.836987 11.712194 10.533802 9.381858 30 C 10.271379 11.383820 11.419652 10.339557 9.106189 31 C 8.914014 10.045509 10.136036 9.105286 7.844630 32 H 8.885800 9.449495 9.195020 8.331475 7.694863 33 H 8.971360 10.023934 10.224416 9.401971 8.275203 34 H 5.160340 6.037528 5.860443 4.727915 3.549579 35 H 6.797829 8.060858 8.379136 7.515106 6.143218 36 H 2.914582 4.237210 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397220 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296110 9.100722 8.731259 7.454518 6.457863 42 H 11.893288 12.903479 12.753144 11.555300 10.422635 43 H 10.977759 12.140530 12.261852 11.232155 9.968877 44 H 6.694129 7.868460 8.214054 7.466107 6.219132 45 H 5.285858 6.338285 6.570779 5.815863 4.650934 46 H 6.373842 7.347601 7.216180 6.057981 4.837725 47 H 6.757790 7.899574 8.039793 7.069622 5.768700 48 H 7.786297 8.873256 8.855642 7.735886 6.465807 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174323 5.768824 6.330418 6.324697 33 H 3.350748 4.241772 4.665107 4.385984 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706200 3.936683 4.874415 4.944205 4.032099 36 H 7.235575 8.262394 9.532874 9.935541 9.105917 37 H 8.310908 9.147157 10.505850 11.120001 10.450217 38 H 10.030572 10.650320 12.032887 12.827330 12.325722 39 H 8.136510 8.216121 9.515018 10.625663 10.571219 40 H 5.880865 6.139368 7.486955 8.480744 8.301542 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224166 4.252792 45 H 3.444674 4.433482 5.669940 6.125342 5.452813 46 H 3.359575 3.615955 4.721693 5.487576 5.324605 47 H 3.997810 4.616204 5.527939 5.915382 5.449041 48 H 2.664455 3.042318 3.799661 4.217375 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335168 5.210200 0.000000 35 H 2.797451 7.017053 4.408719 3.506186 0.000000 36 H 7.756706 9.312459 8.044088 5.277437 5.197339 37 H 9.075151 9.309763 9.028964 5.700648 6.818898 38 H 10.973160 10.250778 10.820463 7.063405 8.932383 39 H 9.408854 8.362990 9.784422 4.992159 8.045142 40 H 7.096876 7.194352 7.758614 2.737990 5.590531 41 H 3.357738 5.078009 4.935925 3.150639 4.414765 42 H 3.376615 7.020074 5.159063 6.903257 5.942121 43 H 2.128750 7.008737 3.760242 6.533407 4.522528 44 H 2.962871 5.150191 2.558230 3.528479 2.456104 45 H 4.131931 4.666074 3.717797 2.380896 3.252349 46 H 4.351820 7.433073 6.367171 2.574650 3.053682 47 H 4.501207 8.585472 6.689742 3.864958 2.512793 48 H 3.200030 7.614894 5.754170 3.670503 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294779 4.942075 4.287951 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186646 8.843676 10.146947 7.394900 5.468652 42 H 10.990613 12.198384 13.898503 11.608721 9.502235 43 H 9.597974 11.071210 13.048297 11.517976 9.210525 44 H 5.527584 6.687974 8.667983 8.014731 5.811951 45 H 4.821149 5.458646 7.180080 6.351149 4.310390 46 H 5.805923 6.817170 8.371361 6.278900 3.955874 47 H 5.431209 6.953959 8.829562 7.477534 5.104146 48 H 6.719112 8.079163 9.864360 7.988254 5.618632 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233622 4.705343 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380072 6.439974 6.187655 4.649092 4.322115 47 H 4.729280 6.819615 6.074925 4.773343 4.901182 48 H 3.322473 5.107265 4.707026 4.427717 4.772076 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676428403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278142127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000007 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1612 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2754 394. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000353 0.000001468 -0.000000228 2 9 0.000001263 0.000001742 0.000000669 3 9 0.000000309 0.000000351 0.000000219 4 8 -0.000000098 -0.000000238 -0.000000026 5 7 0.000001603 -0.000000281 0.000000687 6 7 0.000001405 -0.000000983 0.000000597 7 7 0.000002483 -0.000000637 0.000001076 8 7 -0.000000883 0.000000293 -0.000000412 9 7 -0.000002499 -0.000003265 -0.000001214 10 6 0.000001857 -0.000001384 0.000001013 11 6 0.000001974 -0.000000025 0.000000992 12 6 0.000000879 0.000000130 0.000000472 13 6 0.000000265 0.000000359 0.000000230 14 6 -0.000000196 0.000001019 0.000000047 15 6 -0.000000725 0.000001385 -0.000000317 16 6 0.000000038 0.000000706 0.000000081 17 6 -0.000000758 0.000000683 -0.000000310 18 6 -0.000000492 0.000000077 -0.000000657 19 6 -0.000002116 -0.000002806 -0.000000976 20 6 -0.000001046 -0.000000722 -0.000000607 21 6 -0.000001200 -0.000000898 -0.000000489 22 6 -0.000001281 -0.000001710 -0.000000721 23 6 -0.000001810 -0.000002033 -0.000000940 24 6 -0.000001794 -0.000001845 -0.000000621 25 6 -0.000001364 -0.000001207 -0.000000669 26 6 0.000000678 0.000000644 0.000000405 27 6 0.000000529 0.000000357 -0.000000040 28 6 0.000000502 0.000000745 0.000000338 29 6 0.000001194 0.000001204 0.000000517 30 6 0.000001421 0.000001651 0.000000417 31 6 0.000000925 0.000001486 0.000000505 32 1 0.000001979 -0.000001837 0.000000919 33 1 0.000002216 0.000000547 0.000001042 34 1 -0.000000346 -0.000000309 -0.000000186 35 1 0.000000231 0.000001643 0.000000072 36 1 -0.000000791 0.000000730 -0.000000187 37 1 -0.000001040 -0.000000482 -0.000000424 38 1 -0.000001558 -0.000001714 -0.000000725 39 1 -0.000002021 -0.000002215 -0.000000906 40 1 -0.000001411 -0.000001000 -0.000000607 41 1 -0.000000042 -0.000000073 -0.000000014 42 1 0.000001234 0.000001479 0.000000643 43 1 0.000001682 0.000002118 0.000000808 44 1 0.000001172 0.000000763 0.000000565 45 1 0.000000763 -0.000000100 0.000000320 46 1 -0.000001106 0.000000836 -0.000000523 47 1 -0.000001063 0.000001775 -0.000000516 48 1 -0.000000611 0.000001573 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000063 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= 5.32D-11 DEPred=-6.83D-12 R=-7.79D+00 Trust test=-7.79D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00172 0.00280 0.00354 0.00688 Eigenvalues --- 0.00858 0.01138 0.01335 0.01691 0.01736 Eigenvalues --- 0.01832 0.01873 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02275 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02431 Eigenvalues --- 0.02518 0.02636 0.02906 0.03748 0.04576 Eigenvalues --- 0.04938 0.05016 0.05364 0.05474 0.05590 Eigenvalues --- 0.05702 0.05989 0.06471 0.06739 0.07268 Eigenvalues --- 0.07618 0.08182 0.08343 0.09548 0.12784 Eigenvalues --- 0.14722 0.15609 0.15795 0.15923 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16027 0.16094 0.16194 0.16749 0.17203 Eigenvalues --- 0.19091 0.19558 0.20891 0.22041 0.22242 Eigenvalues --- 0.22813 0.22921 0.23044 0.23790 0.24159 Eigenvalues --- 0.24397 0.24611 0.24884 0.24988 0.25009 Eigenvalues --- 0.25554 0.25679 0.25940 0.26181 0.27547 Eigenvalues --- 0.29634 0.29784 0.30459 0.30900 0.32270 Eigenvalues --- 0.33569 0.34469 0.34791 0.34991 0.35037 Eigenvalues --- 0.35115 0.35178 0.35411 0.35857 0.35952 Eigenvalues --- 0.35992 0.36023 0.36029 0.36046 0.36199 Eigenvalues --- 0.36468 0.36478 0.36548 0.37270 0.38383 Eigenvalues --- 0.39185 0.41026 0.41736 0.42563 0.42922 Eigenvalues --- 0.43494 0.44166 0.46125 0.46256 0.47146 Eigenvalues --- 0.47274 0.47592 0.47908 0.48029 0.48332 Eigenvalues --- 0.48825 0.50218 0.50824 0.52160 0.52802 Eigenvalues --- 0.53143 0.53703 0.54877 0.56070 0.60903 Eigenvalues --- 0.64078 0.69540 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.16297680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63971219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -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 0.000434 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.366531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900744 8.092258 6.695085 2 9 0 -1.721933 11.017727 3.033584 3 9 0 2.311658 9.208259 -0.085597 4 8 0 1.182225 8.320698 4.471581 5 7 0 1.081402 11.279516 4.988725 6 7 0 2.355821 11.068358 5.374939 7 7 0 2.181719 13.006211 4.224082 8 7 0 -0.474766 7.323563 6.509814 9 7 0 3.565079 4.010595 12.040698 10 6 0 2.971548 12.130590 4.894043 11 6 0 0.999595 12.431902 4.301582 12 6 0 0.044982 10.310213 5.235655 13 6 0 0.064273 9.133267 4.230943 14 6 0 -1.252590 8.310147 4.388834 15 6 0 -1.247108 7.079963 3.480815 16 6 0 -1.420935 7.886517 5.817138 17 6 0 -2.169459 7.369934 8.065328 18 6 0 -0.874244 7.027258 7.792964 19 6 0 2.814077 4.523617 11.322382 20 6 0 0.071300 6.388395 8.713539 21 6 0 -0.192587 6.308558 10.084382 22 6 0 0.700466 5.696670 10.942105 23 6 0 1.887090 5.154675 10.438781 24 6 0 2.164414 5.234446 9.071847 25 6 0 1.261902 5.846007 8.221771 26 6 0 0.183826 9.635113 2.804465 27 6 0 1.217004 9.191695 1.985628 28 6 0 1.306596 9.651801 0.684941 29 6 0 0.400629 10.547858 0.149012 30 6 0 -0.631534 11.001417 0.958254 31 6 0 -0.717787 10.539240 2.255867 32 1 0 4.028174 12.282114 5.038527 33 1 0 0.071195 12.800431 3.897929 34 1 0 1.026348 7.880744 5.322885 35 1 0 -2.084119 8.960763 4.117937 36 1 0 -2.727455 7.222414 8.973508 37 1 0 -1.096464 6.741334 10.489453 38 1 0 0.491386 5.641076 12.000452 39 1 0 3.081958 4.815805 8.684674 40 1 0 1.469457 5.903083 7.163686 41 1 0 1.944171 8.496003 2.372361 42 1 0 0.507739 10.883006 -0.871663 43 1 0 -1.364374 11.708333 0.598542 44 1 0 -0.909860 10.827899 5.198379 45 1 0 0.190842 9.913824 6.237838 46 1 0 -0.389486 6.452579 3.715194 47 1 0 -2.156698 6.498637 3.621131 48 1 0 -1.184090 7.378500 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832655 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654759 4.216151 4.778206 0.000000 5 N 5.378453 3.427798 5.617151 3.005363 0.000000 6 N 6.183156 4.702402 5.768828 3.121381 1.348292 7 N 7.488940 4.539809 5.745839 4.797320 2.185601 8 N 2.551584 5.223643 7.403761 2.809678 4.514968 9 N 9.329652 12.576983 13.252691 9.030311 10.427665 10 C 7.350897 5.169965 5.811393 4.230299 2.075077 11 C 6.306664 3.318799 5.600065 4.118768 1.344191 12 C 3.965673 2.910616 5.887941 2.415636 1.440378 13 C 3.993372 2.859264 4.867122 1.402851 2.493024 14 C 2.843005 3.063980 5.790596 2.436243 3.824204 15 C 3.753768 3.991423 5.469347 2.902188 5.033090 16 C 1.732903 4.200387 7.107851 2.962343 4.296557 17 C 1.712920 6.230980 9.481425 5.005272 5.942929 18 C 2.538949 6.268502 8.773737 4.115050 5.456190 19 C 8.173509 11.465296 12.342621 8.000890 9.421229 20 C 3.976223 7.543758 9.507662 4.791884 6.230378 21 C 4.690739 8.615621 10.867750 6.119015 7.231818 22 C 6.061743 9.834956 11.684922 6.998950 8.170436 23 C 6.750408 10.111250 11.286024 6.791761 8.238078 24 C 6.282668 9.220123 9.983570 5.626020 7.374801 25 C 4.970316 7.909946 9.023253 4.493815 6.325203 26 C 5.199221 2.365593 3.614185 2.346010 2.877620 27 C 6.351661 3.615239 2.342758 2.634352 3.660052 28 C 7.500380 4.068644 1.341868 4.015712 4.606813 29 C 7.731759 3.612035 2.345549 4.925011 4.941821 30 C 6.820832 2.344404 3.601030 4.776969 4.388186 31 C 5.519029 1.357241 4.053578 3.666246 3.354639 32 H 8.264925 6.219502 6.217047 4.910568 3.113061 33 H 6.230843 2.672160 5.813076 4.650965 2.126861 34 H 4.165300 4.757585 5.715418 0.970864 3.415604 35 H 2.839519 2.353317 6.087184 3.347200 4.019379 36 H 2.444968 7.120265 10.554792 6.062934 6.844411 37 H 4.413350 8.617931 11.381244 6.625829 7.456287 38 H 6.757348 10.686996 12.732273 8.021317 9.016898 39 H 7.105373 9.668300 9.838937 5.800294 7.709853 40 H 4.910267 7.307688 8.011592 3.629711 5.812666 41 H 6.505547 4.498513 2.585327 2.240093 3.916334 42 H 8.755667 4.498949 2.583950 5.964110 5.901733 43 H 7.252880 2.556211 4.497958 5.741225 5.043749 44 H 3.699659 2.319879 6.397017 3.345312 2.052568 45 H 3.617331 3.891601 6.706826 2.576927 2.053898 46 H 4.227849 4.804225 5.416269 2.555830 5.204298 47 H 3.541528 4.577816 6.406878 3.897637 5.934004 48 H 4.647224 3.726986 4.682564 3.260526 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829456 6.676374 0.000000 9 N 9.782979 11.997261 7.608337 0.000000 10 C 1.318605 1.356241 6.131501 10.833341 0.000000 11 C 2.202429 1.316532 5.757182 11.721520 2.080961 12 C 2.436012 3.585712 3.288418 9.918915 3.463417 13 C 3.210061 4.413991 2.959535 9.974452 4.227989 14 C 4.647661 5.820192 2.465140 10.012348 5.717898 15 C 5.698780 6.886924 3.135392 10.288331 6.730758 16 C 4.958178 6.459738 1.300751 8.866556 6.177230 17 C 6.433870 8.090459 2.300816 7.744265 7.690958 18 C 5.710574 7.604190 1.376174 6.844786 7.016969 19 C 8.855264 11.078814 6.466606 1.158954 9.960641 20 C 6.186060 8.270706 2.455429 5.378700 7.481496 21 C 7.164421 9.210809 3.726580 4.819529 8.417091 22 C 7.911294 10.037695 4.865507 3.500823 9.117686 23 C 7.799606 10.017780 5.071413 2.586639 8.976835 24 C 6.909291 9.159774 4.230095 3.503391 8.103229 25 C 6.047649 8.252037 2.851314 4.822609 7.313867 26 C 3.657744 4.167876 4.416630 11.330317 4.285456 27 C 4.038093 4.526797 5.178828 11.552562 4.491593 28 C 5.010348 4.954132 6.520973 12.879331 5.160716 29 C 5.603928 5.081533 7.184858 13.934193 5.624054 30 C 5.332529 4.753864 6.661156 13.758768 5.454141 31 C 4.410855 4.285669 5.338136 12.518349 4.806616 32 H 2.093596 2.144069 6.857724 10.847253 1.077169 33 H 3.225081 2.145468 6.092298 12.480911 3.138945 34 H 3.454141 5.367743 1.993137 8.157954 4.693495 35 H 5.072975 5.879991 3.315345 10.917314 6.017467 36 H 7.319882 8.950382 3.339854 7.701910 8.556334 37 H 7.536555 9.447224 4.069770 5.620789 8.769346 38 H 8.765211 10.843171 5.823343 3.479609 9.938111 39 H 7.111683 9.369635 4.865095 3.484920 8.239366 40 H 5.537628 7.720299 2.495058 5.635458 6.796279 41 H 3.975165 4.881319 4.934003 10.780675 4.541431 42 H 6.516885 5.768607 8.253554 14.943441 6.392979 43 H 6.087970 5.234865 7.413551 14.645054 6.117994 44 H 3.279278 3.905402 3.766900 10.645094 4.105478 45 H 2.600899 4.193049 2.688207 8.939059 3.801600 46 H 5.621110 7.058340 2.928444 9.534982 6.702689 47 H 6.657403 7.844357 3.442948 10.479418 7.722571 48 H 5.897775 6.796857 4.135533 11.231599 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368091 2.891598 2.505244 1.499285 2.477731 17 C 7.059193 4.642848 4.775082 3.904005 4.685357 18 C 6.701582 4.261760 4.243122 3.657465 4.328560 19 C 10.729629 8.843122 8.893751 8.885363 9.193383 20 C 7.539965 5.241853 5.256238 4.914151 5.440391 21 C 8.506316 6.291250 6.504438 6.129374 6.731580 22 C 9.463053 7.367361 7.566680 7.320522 7.834372 23 C 9.560905 7.552844 7.595335 7.511089 7.870401 24 C 8.712957 6.706100 6.560927 6.562505 6.804708 25 C 7.668814 5.506988 5.307270 5.204428 5.504039 26 C 3.275495 2.526999 1.516899 2.515761 3.005631 27 C 3.988716 3.631446 2.524607 3.556884 3.573073 28 C 4.572013 4.768037 3.792937 4.697690 4.577409 29 C 4.599154 5.104596 4.333169 5.071151 5.083527 30 C 3.985563 4.385384 3.832052 4.404262 4.703196 31 C 3.273610 3.084382 2.547411 3.131201 3.707732 32 H 3.120547 4.448940 5.126397 6.639660 7.570829 33 H 1.077347 2.826904 3.682260 4.707021 5.885207 34 H 4.664420 2.621642 1.920089 2.500080 3.033657 35 H 4.646700 2.757423 2.158267 1.090012 2.154976 36 H 7.928212 5.585020 5.825550 4.937370 5.690465 37 H 8.664051 6.453076 6.799825 6.301040 7.018431 38 H 10.278433 8.231803 8.528956 8.252401 8.813453 39 H 9.030651 7.162923 6.898016 7.032281 7.137742 40 H 7.144081 5.016894 4.583625 4.572013 4.725284 41 H 4.483906 3.885450 2.719273 3.784176 3.663073 42 H 5.422496 6.151550 5.412470 6.114834 6.040422 43 H 4.452461 5.044189 4.676145 5.091804 5.453720 44 H 2.650111 1.086790 2.180974 2.666815 4.136519 45 H 3.277786 1.087552 2.157062 2.841495 4.207095 46 H 6.166499 4.169161 2.767307 2.156224 1.088145 47 H 6.754911 4.688517 3.499408 2.165260 1.088569 48 H 5.812571 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712554 3.018463 2.496354 3.709270 1.398292 22 C 5.963309 4.394556 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757801 2.478377 3.711030 1.397696 26 C 3.835238 6.192388 5.727613 10.276212 6.743219 27 C 4.831427 7.193726 6.540892 10.560141 7.378070 28 C 6.074134 8.471126 7.884686 11.904869 8.754094 29 C 6.521387 8.909130 8.511752 12.921316 9.526841 30 C 5.825333 8.127938 7.909874 12.698396 9.050877 31 C 4.495999 6.775078 6.558806 11.439557 7.717104 32 H 7.044168 8.467685 7.696372 10.057591 7.993653 33 H 5.482369 7.202642 7.028135 11.452142 8.018997 34 H 2.496701 4.242063 3.231405 7.103537 3.825670 35 H 2.116861 4.256749 4.325282 9.776738 5.690559 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821541 2.724489 2.720697 4.572129 2.154556 38 H 6.850718 5.055120 4.635666 2.665218 3.396874 39 H 6.158578 5.872354 4.619221 2.667327 3.396753 40 H 3.755205 4.025706 2.674452 4.583195 2.142991 41 H 4.854060 7.113357 6.283598 9.830537 6.939754 42 H 7.578838 9.968895 9.583967 13.944739 10.595664 43 H 6.468633 8.673105 8.597232 13.567621 9.808979 44 H 3.048899 4.665137 4.601957 9.545422 5.747018 45 H 2.623888 3.922004 3.447476 7.860552 4.309528 46 H 2.745585 4.788894 4.146499 8.476616 5.019949 47 H 2.700001 4.528820 4.396399 9.376491 5.559563 48 H 3.427346 5.714986 5.377463 10.154043 6.478008 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012793 9.055354 9.014335 7.910038 6.698268 27 C 8.711443 9.628110 9.391611 8.171409 7.077085 28 C 10.088326 11.009989 10.756325 9.517830 8.443334 29 C 10.818278 11.837009 11.712187 10.533768 9.381825 30 C 10.271407 11.383841 11.419643 10.339520 9.106154 31 C 8.914042 10.045529 10.136026 9.105247 7.844592 32 H 8.885879 9.449547 9.194965 8.331321 7.694724 33 H 8.971410 10.023962 10.224374 9.401869 8.275109 34 H 5.160370 6.037550 5.860437 4.727875 3.549533 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914572 4.237206 5.264656 5.281295 4.286558 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296138 9.100745 8.731258 7.454487 6.457830 42 H 11.893315 12.903501 12.753138 11.555267 10.422604 43 H 10.977787 12.140549 12.261841 11.232118 9.968842 44 H 6.694172 7.868484 8.214025 7.466032 6.219060 45 H 5.285911 6.338314 6.570744 5.815770 4.650839 46 H 6.373858 7.347628 7.216230 6.058052 4.837794 47 H 6.757772 7.899570 8.039827 7.069689 5.768765 48 H 7.786306 8.873274 8.855679 7.735939 6.465856 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174318 5.768817 6.330410 6.324689 33 H 3.350759 4.241787 4.665123 4.385999 3.517381 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936685 4.874417 4.944209 4.032105 36 H 7.235590 8.262402 9.532881 9.935553 9.105934 37 H 8.310966 9.147210 10.505902 11.120056 10.450274 38 H 10.030609 10.650358 12.032924 12.827368 12.325759 39 H 8.136447 8.216063 9.514962 10.625605 10.571158 40 H 5.880792 6.139299 7.486892 8.480683 8.301479 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400185 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359560 3.615933 4.721669 5.487554 5.324588 47 H 3.997809 4.616199 5.527934 5.915379 5.449042 48 H 2.664453 3.042319 3.799658 4.217367 3.951505 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335155 5.210196 0.000000 35 H 2.797456 7.017050 4.408723 3.506187 0.000000 36 H 7.756726 9.312527 8.044142 5.277450 5.197337 37 H 9.075210 9.309928 9.029080 5.700703 6.818912 38 H 10.973197 10.250886 10.820527 7.063441 8.932390 39 H 9.408790 8.362744 9.784267 4.992094 8.045130 40 H 7.096808 7.194121 7.758461 2.737889 5.590519 41 H 3.357738 5.078006 4.935939 3.150640 4.414766 42 H 3.376615 7.020065 5.159079 6.903257 5.942125 43 H 2.128750 7.008728 3.760251 6.533407 4.522534 44 H 2.962870 5.150192 2.558227 3.528474 2.456102 45 H 4.131930 4.666076 3.717794 2.380887 3.252346 46 H 4.351806 7.433063 6.367170 2.574668 3.053681 47 H 4.501209 8.585468 6.689748 3.864967 2.512797 48 H 3.200022 7.614894 5.754173 3.670525 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278083 0.000000 38 H 4.692969 2.452539 0.000000 39 H 6.294797 4.942074 4.287950 0.000000 40 H 4.757116 4.283379 4.941616 2.468954 0.000000 41 H 8.186651 8.843727 10.146985 7.394843 5.468581 42 H 10.990623 12.198438 13.898541 11.608665 9.502177 43 H 9.597995 11.071268 13.048333 11.517914 9.210464 44 H 5.527637 6.688072 8.668034 8.014620 5.811832 45 H 4.821207 5.458762 7.180141 6.351012 4.310232 46 H 5.805911 6.817168 8.371378 6.278987 3.955972 47 H 5.431165 6.953909 8.829540 7.477627 5.104252 48 H 6.719090 8.079157 9.864370 7.988321 5.618699 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380050 6.439950 6.187639 4.649092 4.322121 47 H 4.729273 6.819612 6.074928 4.773345 4.901184 48 H 3.322479 5.107256 4.707014 4.427713 4.772081 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392633 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674676576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276390398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000016 -0.000027 0.000033 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 1385. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000128 0.000001482 -0.000000056 2 9 0.000001359 0.000001665 0.000000632 3 9 0.000000393 0.000000329 0.000000147 4 8 -0.000000052 -0.000000216 0.000000053 5 7 0.000001279 -0.000000257 0.000000658 6 7 0.000001388 -0.000000896 0.000000902 7 7 0.000002333 -0.000000595 0.000001349 8 7 -0.000000628 0.000000212 -0.000000281 9 7 -0.000002417 -0.000003381 -0.000001115 10 6 0.000001984 -0.000001360 0.000000538 11 6 0.000002083 -0.000000225 0.000000926 12 6 0.000000994 0.000000107 0.000000362 13 6 0.000000267 0.000000641 0.000000148 14 6 0.000000018 0.000001114 -0.000000082 15 6 -0.000000796 0.000001327 -0.000000323 16 6 -0.000000531 0.000000767 -0.000000253 17 6 -0.000000628 0.000000651 -0.000000268 18 6 -0.000000875 0.000000035 -0.000000307 19 6 -0.000002187 -0.000002689 -0.000001109 20 6 -0.000001163 -0.000000643 -0.000000462 21 6 -0.000001156 -0.000000879 -0.000000520 22 6 -0.000001424 -0.000001560 -0.000000802 23 6 -0.000001786 -0.000002097 -0.000000720 24 6 -0.000001837 -0.000001862 -0.000000772 25 6 -0.000001333 -0.000001246 -0.000000669 26 6 0.000000604 0.000000737 0.000000179 27 6 0.000000333 0.000000368 0.000000252 28 6 0.000000546 0.000000719 0.000000238 29 6 0.000001123 0.000001280 0.000000485 30 6 0.000001301 0.000001600 0.000000722 31 6 0.000001058 0.000001374 0.000000448 32 1 0.000002012 -0.000001843 0.000000965 33 1 0.000002322 0.000000569 0.000001063 34 1 -0.000000344 -0.000000336 -0.000000211 35 1 0.000000213 0.000001634 0.000000106 36 1 -0.000000634 0.000000711 -0.000000362 37 1 -0.000000940 -0.000000467 -0.000000469 38 1 -0.000001538 -0.000001706 -0.000000744 39 1 -0.000001968 -0.000002278 -0.000000926 40 1 -0.000001413 -0.000001034 -0.000000686 41 1 -0.000000015 -0.000000051 0.000000022 42 1 0.000001270 0.000001492 0.000000582 43 1 0.000001680 0.000002120 0.000000806 44 1 0.000001236 0.000000721 0.000000547 45 1 0.000000747 -0.000000147 0.000000351 46 1 -0.000001102 0.000000813 -0.000000532 47 1 -0.000001084 0.000001768 -0.000000517 48 1 -0.000000564 0.000001530 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001115 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 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= -5.18D-11 DEPred=-3.37D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00231 0.00273 0.00351 0.00680 Eigenvalues --- 0.00853 0.01138 0.01336 0.01689 0.01733 Eigenvalues --- 0.01832 0.01873 0.01937 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02268 0.02275 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02636 0.02906 0.03745 0.04577 Eigenvalues --- 0.04906 0.05008 0.05359 0.05465 0.05590 Eigenvalues --- 0.05702 0.05990 0.06470 0.06736 0.07210 Eigenvalues --- 0.07562 0.08182 0.08302 0.09542 0.12781 Eigenvalues --- 0.14717 0.15563 0.15803 0.15922 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16027 0.16096 0.16183 0.16747 0.17182 Eigenvalues --- 0.19098 0.19577 0.20891 0.22040 0.22198 Eigenvalues --- 0.22801 0.22909 0.23045 0.23793 0.24131 Eigenvalues --- 0.24384 0.24614 0.24884 0.24988 0.25006 Eigenvalues --- 0.25510 0.25686 0.25937 0.26186 0.27553 Eigenvalues --- 0.29578 0.29769 0.30442 0.30893 0.32265 Eigenvalues --- 0.33577 0.34432 0.34783 0.34991 0.35038 Eigenvalues --- 0.35114 0.35170 0.35410 0.35857 0.35952 Eigenvalues --- 0.35992 0.36022 0.36028 0.36045 0.36197 Eigenvalues --- 0.36474 0.36476 0.36532 0.37269 0.38441 Eigenvalues --- 0.39176 0.41003 0.41655 0.42544 0.42928 Eigenvalues --- 0.43465 0.44140 0.46130 0.46298 0.47167 Eigenvalues --- 0.47270 0.47595 0.47894 0.48032 0.48334 Eigenvalues --- 0.48825 0.50119 0.50846 0.52174 0.52807 Eigenvalues --- 0.53118 0.53699 0.54875 0.56058 0.60905 Eigenvalues --- 0.64054 0.69557 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.14391283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60563391D-03 Quartic linear search produced a step of -0.16998. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 0.00000 0.00000 -0.00000 0.00000 1.85974 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 -0.00000 0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 0.00000 -0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 0.00000 1.91643 A34 1.92849 0.00000 -0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 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0.00000 2.09389 A58 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 0.00000 2.09269 A60 2.09130 0.00000 -0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 0.00000 2.10079 A63 2.10764 -0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 -0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 -0.00000 0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 -0.00000 -0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A76 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0.00538 0.00000 -0.00000 0.00000 0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.371714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900738 8.092269 6.695088 2 9 0 -1.721936 11.017720 3.033580 3 9 0 2.311666 9.208264 -0.085594 4 8 0 1.182227 8.320702 4.471584 5 7 0 1.081395 11.279521 4.988725 6 7 0 2.355814 11.068368 5.374943 7 7 0 2.181709 13.006218 4.224082 8 7 0 -0.474766 7.323561 6.509813 9 7 0 3.565073 4.010578 12.040693 10 6 0 2.971539 12.130600 4.894045 11 6 0 0.999586 12.431904 4.301580 12 6 0 0.044979 10.310214 5.235655 13 6 0 0.064274 9.133268 4.230943 14 6 0 -1.252588 8.310145 4.388833 15 6 0 -1.247103 7.079959 3.480817 16 6 0 -1.420934 7.886517 5.817138 17 6 0 -2.169453 7.369945 8.065332 18 6 0 -0.874242 7.027261 7.792965 19 6 0 2.814073 4.523605 11.322378 20 6 0 0.071301 6.388395 8.713538 21 6 0 -0.192578 6.308572 10.084384 22 6 0 0.700474 5.696680 10.942106 23 6 0 1.887088 5.154667 10.438779 24 6 0 2.164405 5.234424 9.071843 25 6 0 1.261895 5.845990 8.221768 26 6 0 0.183827 9.635113 2.804465 27 6 0 1.217009 9.191698 1.985630 28 6 0 1.306601 9.651804 0.684943 29 6 0 0.400632 10.547857 0.149012 30 6 0 -0.631533 11.001413 0.958252 31 6 0 -0.717787 10.539236 2.255864 32 1 0 4.028164 12.282129 5.038532 33 1 0 0.071186 12.800430 3.897923 34 1 0 1.026350 7.880746 5.322887 35 1 0 -2.084117 8.960759 4.117934 36 1 0 -2.727447 7.222430 8.973514 37 1 0 -1.096447 6.741362 10.489458 38 1 0 0.491400 5.641096 12.000454 39 1 0 3.081941 4.815770 8.684666 40 1 0 1.469442 5.903055 7.163681 41 1 0 1.944177 8.496009 2.372366 42 1 0 0.507743 10.883005 -0.871663 43 1 0 -1.364376 11.708326 0.598539 44 1 0 -0.909865 10.827897 5.198377 45 1 0 0.190838 9.913826 6.237838 46 1 0 -0.389480 6.452577 3.715197 47 1 0 -2.156692 6.498632 3.621132 48 1 0 -1.184084 7.378494 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832648 0.000000 3 F 8.625094 5.410482 0.000000 4 O 4.654757 4.216151 4.778207 0.000000 5 N 5.378441 3.427798 5.617151 3.005364 0.000000 6 N 6.183145 4.702403 5.768830 3.121383 1.348293 7 N 7.488927 4.539808 5.745837 4.797320 2.185601 8 N 2.551584 5.223643 7.403762 2.809679 4.514971 9 N 9.329652 12.576987 13.252691 9.030312 10.427676 10 C 7.350885 5.169965 5.811392 4.230299 2.075077 11 C 6.306651 3.318799 5.600062 4.118767 1.344191 12 C 3.965662 2.910616 5.887941 2.415636 1.440378 13 C 3.993368 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063978 5.790597 2.436244 3.824204 15 C 3.753775 3.991422 5.469351 2.902190 5.033091 16 C 1.732903 4.200385 7.107852 2.962344 4.296555 17 C 1.712920 6.230976 9.481425 5.005270 5.942920 18 C 2.538949 6.268500 8.773737 4.115049 5.456188 19 C 8.173508 11.465299 12.342620 8.000890 9.421238 20 C 3.976222 7.543758 9.507661 4.791883 6.230379 21 C 4.690739 8.615617 10.867746 6.119010 7.231810 22 C 6.061743 9.834954 11.684918 6.998945 8.170431 23 C 6.750408 10.111252 11.286024 6.791761 8.238086 24 C 6.282667 9.220129 9.983573 5.626025 7.374818 25 C 4.970315 7.909952 9.023257 4.493821 6.325219 26 C 5.199218 2.365593 3.614185 2.346011 2.877620 27 C 6.351660 3.615239 2.342758 2.634352 3.660052 28 C 7.500380 4.068644 1.341868 4.015713 4.606813 29 C 7.731757 3.612035 2.345548 4.925011 4.941821 30 C 6.820828 2.344404 3.601030 4.776969 4.388186 31 C 5.519024 1.357241 4.053578 3.666246 3.354640 32 H 8.264913 6.219503 6.217047 4.910569 3.113062 33 H 6.230831 2.672159 5.813072 4.650964 2.126861 34 H 4.165297 4.757584 5.715418 0.970864 3.415606 35 H 2.839519 2.353314 6.087184 3.347200 4.019378 36 H 2.444969 7.120259 10.554792 6.062931 6.844399 37 H 4.413350 8.617923 11.381237 6.625819 7.456268 38 H 6.757348 10.686991 12.732267 8.021310 9.016888 39 H 7.105372 9.668309 9.838943 5.800304 7.709879 40 H 4.910266 7.307696 8.011600 3.629724 5.812692 41 H 6.505547 4.498513 2.585328 2.240093 3.916334 42 H 8.755666 4.498949 2.583950 5.964110 5.901733 43 H 7.252875 2.556211 4.497958 5.741225 5.043749 44 H 3.699646 2.319879 6.397016 3.345311 2.052568 45 H 3.617318 3.891601 6.706826 2.576927 2.053898 46 H 4.227855 4.804225 5.416273 2.555832 5.204299 47 H 3.541538 4.577815 6.406882 3.897639 5.934005 48 H 4.647229 3.726986 4.682568 3.260527 5.183351 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676377 0.000000 9 N 9.782991 11.997276 7.608337 0.000000 10 C 1.318605 1.356241 6.131504 10.833357 0.000000 11 C 2.202429 1.316532 5.757185 11.721533 2.080961 12 C 2.436013 3.585712 3.288420 9.918922 3.463417 13 C 3.210063 4.413991 2.959536 9.974455 4.227989 14 C 4.647662 5.820192 2.465139 10.012347 5.717898 15 C 5.698783 6.886925 3.135389 10.288324 6.730760 16 C 4.958178 6.459736 1.300751 8.866555 6.177229 17 C 6.433860 8.090449 2.300816 7.744265 7.690949 18 C 5.710572 7.604188 1.376174 6.844785 7.016967 19 C 8.855275 11.078827 6.466606 1.158954 9.960654 20 C 6.186061 8.270708 2.455429 5.378700 7.481499 21 C 7.164411 9.210800 3.726579 4.819529 8.417082 22 C 7.911288 10.037691 4.865506 3.500823 9.117681 23 C 7.799615 10.017789 5.071413 2.586639 8.976845 24 C 6.909312 9.159795 4.230095 3.503391 8.103252 25 C 6.047669 8.252055 2.851315 4.822609 7.313887 26 C 3.657746 4.167876 4.416630 11.330319 4.285457 27 C 4.038096 4.526796 5.178829 11.552563 4.491593 28 C 5.010350 4.954131 6.520973 12.879332 5.160716 29 C 5.603929 5.081532 7.184858 13.934195 5.624054 30 C 5.332531 4.753863 6.661156 13.758771 5.454142 31 C 4.410857 4.285669 5.338137 12.518352 4.806617 32 H 2.093596 2.144069 6.857728 10.847270 1.077169 33 H 3.225082 2.145468 6.092301 12.480923 3.138945 34 H 3.454145 5.367745 1.993137 8.157955 4.693498 35 H 5.072975 5.879989 3.315345 10.917314 6.017466 36 H 7.319869 8.950369 3.339854 7.701909 8.556322 37 H 7.536534 9.447204 4.069769 5.620789 8.769324 38 H 8.765199 10.843160 5.823341 3.479608 9.938098 39 H 7.111716 9.369667 4.865096 3.484920 8.239402 40 H 5.537661 7.720329 2.495060 5.635458 6.796312 41 H 3.975166 4.881317 4.934003 10.780675 4.541431 42 H 6.516887 5.768605 8.253554 14.943442 6.392978 43 H 6.087971 5.234864 7.413551 14.645057 6.117994 44 H 3.279278 3.905402 3.766902 10.645102 4.105478 45 H 2.600899 4.193050 2.688210 8.939067 3.801600 46 H 5.621114 7.058341 2.928440 9.534974 6.702692 47 H 6.657405 7.844357 3.442943 10.479409 7.722572 48 H 5.897779 6.796859 4.135530 11.231592 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530031 1.560956 0.000000 15 C 5.862131 3.896598 2.549211 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059183 4.642839 4.775079 3.904005 4.685360 18 C 6.701579 4.261758 4.243121 3.657465 4.328559 19 C 10.729640 8.843129 8.893753 8.885362 9.193377 20 C 7.539966 5.241853 5.256238 4.914151 5.440388 21 C 8.506308 6.291244 6.504433 6.129373 6.731579 22 C 9.463049 7.367357 7.566676 7.320521 7.834370 23 C 9.560913 7.552849 7.595337 7.511088 7.870396 24 C 8.712975 6.706112 6.560933 6.562505 6.804700 25 C 7.668830 5.507000 5.307276 5.204428 5.504032 26 C 3.275494 2.526999 1.516899 2.515761 3.005632 27 C 3.988714 3.631445 2.524607 3.556885 3.573076 28 C 4.572011 4.768036 3.792937 4.697691 4.577412 29 C 4.599152 5.104596 4.333169 5.071151 5.083529 30 C 3.985561 4.385384 3.832051 4.404261 4.703196 31 C 3.273609 3.084382 2.547411 3.131200 3.707732 32 H 3.120547 4.448941 5.126397 6.639661 7.570831 33 H 1.077347 2.826905 3.682259 4.707019 5.885206 34 H 4.664422 2.621643 1.920089 2.500079 3.033656 35 H 4.646698 2.757422 2.158267 1.090012 2.154976 36 H 7.928201 5.585011 5.825546 4.937371 5.690469 37 H 8.664033 6.453062 6.799816 6.301038 7.018432 38 H 10.278424 8.231796 8.528951 8.252399 8.813452 39 H 9.030678 7.162942 6.898025 7.032281 7.137732 40 H 7.144106 5.016914 4.583636 4.572013 4.725273 41 H 4.483904 3.885450 2.719273 3.784177 3.663076 42 H 5.422494 6.151550 5.412470 6.114834 6.040424 43 H 4.452459 5.044189 4.676144 5.091804 5.453720 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841494 4.207094 46 H 6.166499 4.169161 2.767307 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165260 1.088569 48 H 5.812572 4.236034 2.803510 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018463 2.496353 3.709270 1.398292 22 C 5.963309 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835238 6.192385 5.727612 10.276213 6.743218 27 C 4.831428 7.193725 6.540891 10.560141 7.378069 28 C 6.074134 8.471126 7.884686 11.904869 8.754093 29 C 6.521387 8.909129 8.511751 12.921316 9.526840 30 C 5.825333 8.127935 7.909873 12.698397 9.050877 31 C 4.495998 6.775075 6.558805 11.439559 7.717104 32 H 7.044167 8.467675 7.696370 10.057605 7.993655 33 H 5.482367 7.202633 7.028134 11.452152 8.018999 34 H 2.496701 4.242060 3.231404 7.103537 3.825669 35 H 2.116861 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724490 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755206 4.025705 2.674452 4.583195 2.142991 41 H 4.854061 7.113356 6.283598 9.830536 6.939753 42 H 7.578839 9.968894 9.583967 13.944739 10.595663 43 H 6.468632 8.673102 8.597230 13.567622 9.808978 44 H 3.048897 4.665128 4.601955 9.545428 5.747019 45 H 2.623886 3.921994 3.447473 7.860559 4.309529 46 H 2.745585 4.788897 4.146498 8.476608 5.019945 47 H 2.700001 4.528825 4.396398 9.376482 5.559560 48 H 3.427346 5.714989 5.377463 10.154037 6.478005 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055351 9.014336 7.910043 6.698273 27 C 8.711439 9.628106 9.391611 8.171413 7.077089 28 C 10.088321 11.009986 10.756324 9.517833 8.443337 29 C 10.818274 11.837005 11.712188 10.533772 9.381829 30 C 10.271403 11.383838 11.419644 10.339525 9.106158 31 C 8.914038 10.045526 10.136027 9.105252 7.844597 32 H 8.885869 9.449541 9.194976 8.331346 7.694746 33 H 8.971404 10.023960 10.224382 9.401885 8.275123 34 H 5.160365 6.037546 5.860437 4.727881 3.549538 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914573 4.237206 5.264654 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296133 9.100741 8.731257 7.454490 6.457834 42 H 11.893311 12.903497 12.753138 11.555271 10.422607 43 H 10.977783 12.140547 12.261843 11.232122 9.968847 44 H 6.694167 7.868481 8.214031 7.466044 6.219070 45 H 5.285904 6.338311 6.570751 5.815784 4.650853 46 H 6.373856 7.347624 7.216223 6.058042 4.837785 47 H 6.757772 7.899568 8.039820 7.069677 5.768754 48 H 7.786305 8.873271 8.855674 7.735932 6.465849 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174319 5.768818 6.330411 6.324690 33 H 3.350757 4.241783 4.665120 4.385995 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936685 4.874417 4.944209 4.032103 36 H 7.235588 8.262401 9.532880 9.935551 9.105931 37 H 8.310958 9.147203 10.505895 11.120048 10.450266 38 H 10.030603 10.650352 12.032918 12.827362 12.325753 39 H 8.136455 8.216070 9.514969 10.625612 10.571166 40 H 5.880802 6.139308 7.486900 8.480691 8.301487 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125341 5.452812 46 H 3.359561 3.615936 4.721672 5.487556 5.324589 47 H 3.997810 4.616202 5.527938 5.915382 5.449043 48 H 2.664455 3.042323 3.799662 4.217370 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771046 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417715 5.335159 5.210197 0.000000 35 H 2.797454 7.017049 4.408720 3.506187 0.000000 36 H 7.756723 9.312514 8.044132 5.277447 5.197337 37 H 9.075202 9.309905 9.029065 5.700694 6.818910 38 H 10.973192 10.250872 10.820520 7.063435 8.932389 39 H 9.408799 8.362783 9.784291 4.992103 8.045131 40 H 7.096816 7.194157 7.758484 2.737903 5.590520 41 H 3.357738 5.078006 4.935936 3.150640 4.414766 42 H 3.376615 7.020065 5.159075 6.903257 5.942125 43 H 2.128750 7.008729 3.760248 6.533407 4.522532 44 H 2.962870 5.150192 2.558228 3.528474 2.456100 45 H 4.131930 4.666076 3.717795 2.380888 3.252345 46 H 4.351807 7.433066 6.367169 2.574666 3.053682 47 H 4.501209 8.585470 6.689747 3.864966 2.512797 48 H 3.200023 7.614897 5.754172 3.670524 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.278086 0.000000 38 H 4.692969 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843719 10.146979 7.394850 5.468590 42 H 10.990622 12.198430 13.898535 11.608672 9.502185 43 H 9.597991 11.071260 13.048328 11.517922 9.210471 44 H 5.527626 6.688058 8.668028 8.014637 5.811849 45 H 4.821195 5.458746 7.180133 6.351033 4.310255 46 H 5.805916 6.817170 8.371376 6.278975 3.955958 47 H 5.431173 6.953915 8.829541 7.477611 5.104235 48 H 6.719094 8.079158 9.864369 7.988312 5.618690 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380054 6.439953 6.187640 4.649091 4.322121 47 H 4.729277 6.819615 6.074928 4.773344 4.901183 48 H 3.322484 5.107259 4.707015 4.427713 4.772081 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675419860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277133651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000001 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2398 1192. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2354. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 90. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000201 0.000001445 -0.000000073 2 9 0.000001343 0.000001690 0.000000605 3 9 0.000000393 0.000000319 0.000000150 4 8 -0.000000105 -0.000000190 -0.000000061 5 7 0.000001392 -0.000000204 0.000000685 6 7 0.000001384 -0.000001079 0.000000657 7 7 0.000002333 -0.000000668 0.000001131 8 7 -0.000000573 0.000000112 -0.000000256 9 7 -0.000002387 -0.000003357 -0.000001110 10 6 0.000001934 -0.000001251 0.000000891 11 6 0.000002086 -0.000000106 0.000000959 12 6 0.000000940 0.000000200 0.000000423 13 6 0.000000327 0.000000527 0.000000135 14 6 -0.000000106 0.000001111 -0.000000074 15 6 -0.000000719 0.000001365 -0.000000348 16 6 -0.000000404 0.000000884 -0.000000193 17 6 -0.000000607 0.000000620 -0.000000343 18 6 -0.000000824 0.000000099 -0.000000296 19 6 -0.000002044 -0.000002842 -0.000000922 20 6 -0.000001164 -0.000000679 -0.000000526 21 6 -0.000001170 -0.000000815 -0.000000593 22 6 -0.000001606 -0.000001541 -0.000000690 23 6 -0.000001821 -0.000002049 -0.000000830 24 6 -0.000001723 -0.000001843 -0.000000926 25 6 -0.000001485 -0.000001215 -0.000000683 26 6 0.000000573 0.000000747 0.000000253 27 6 0.000000323 0.000000404 0.000000210 28 6 0.000000597 0.000000683 0.000000292 29 6 0.000001071 0.000001297 0.000000496 30 6 0.000001299 0.000001637 0.000000662 31 6 0.000001092 0.000001343 0.000000511 32 1 0.000002003 -0.000001860 0.000000941 33 1 0.000002293 0.000000525 0.000001085 34 1 -0.000000349 -0.000000366 -0.000000160 35 1 0.000000200 0.000001566 0.000000093 36 1 -0.000000681 0.000000721 -0.000000365 37 1 -0.000000932 -0.000000507 -0.000000453 38 1 -0.000001539 -0.000001731 -0.000000701 39 1 -0.000001935 -0.000002260 -0.000000919 40 1 -0.000001381 -0.000001007 -0.000000654 41 1 -0.000000010 -0.000000089 -0.000000008 42 1 0.000001263 0.000001490 0.000000578 43 1 0.000001699 0.000002116 0.000000790 44 1 0.000001234 0.000000725 0.000000591 45 1 0.000000745 -0.000000121 0.000000345 46 1 -0.000001092 0.000000804 -0.000000500 47 1 -0.000001081 0.000001788 -0.000000518 48 1 -0.000000584 0.000001561 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003357 RMS 0.000001113 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 0.000000028 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= 2.23D-11 DEPred=-9.37D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00182 0.00281 0.00353 0.00689 Eigenvalues --- 0.00854 0.01138 0.01334 0.01691 0.01739 Eigenvalues --- 0.01832 0.01874 0.01936 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02275 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02336 0.02432 Eigenvalues --- 0.02518 0.02638 0.02905 0.03751 0.04578 Eigenvalues --- 0.04949 0.05017 0.05368 0.05474 0.05589 Eigenvalues --- 0.05702 0.05989 0.06474 0.06741 0.07334 Eigenvalues --- 0.07613 0.08186 0.08349 0.09546 0.12781 Eigenvalues --- 0.14737 0.15592 0.15799 0.15923 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16095 0.16192 0.16755 0.17196 Eigenvalues --- 0.19091 0.19568 0.20881 0.22041 0.22237 Eigenvalues --- 0.22811 0.22923 0.23041 0.23797 0.24145 Eigenvalues --- 0.24397 0.24613 0.24890 0.24989 0.25008 Eigenvalues --- 0.25560 0.25692 0.25940 0.26181 0.27568 Eigenvalues --- 0.29620 0.29779 0.30461 0.30898 0.32275 Eigenvalues --- 0.33576 0.34442 0.34792 0.34992 0.35038 Eigenvalues --- 0.35115 0.35175 0.35413 0.35856 0.35952 Eigenvalues --- 0.35991 0.36023 0.36028 0.36046 0.36198 Eigenvalues --- 0.36474 0.36481 0.36539 0.37261 0.38417 Eigenvalues --- 0.39180 0.41057 0.41733 0.42559 0.42929 Eigenvalues --- 0.43481 0.44125 0.46130 0.46296 0.47151 Eigenvalues --- 0.47273 0.47587 0.47877 0.48034 0.48337 Eigenvalues --- 0.48830 0.50156 0.50883 0.52209 0.52812 Eigenvalues --- 0.53131 0.53703 0.54877 0.56081 0.60918 Eigenvalues --- 0.64026 0.69562 1.29211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.01659957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55345852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85974 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24597 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20818 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89369 -0.00000 0.00000 -0.00000 -0.00000 -0.89369 D7 -2.97417 0.00000 0.00000 0.00000 0.00000 -2.97417 D8 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 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3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.445826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900741 8.092263 6.695086 2 9 0 -1.721933 11.017725 3.033585 3 9 0 2.311657 9.208261 -0.085599 4 8 0 1.182227 8.320700 4.471581 5 7 0 1.081400 11.279519 4.988725 6 7 0 2.355819 11.068363 5.374938 7 7 0 2.181714 13.006215 4.224080 8 7 0 -0.474765 7.323563 6.509814 9 7 0 3.565074 4.010587 12.040698 10 6 0 2.971545 12.130595 4.894040 11 6 0 0.999591 12.431904 4.301581 12 6 0 0.044983 10.310213 5.235655 13 6 0 0.064275 9.133268 4.230943 14 6 0 -1.252587 8.310147 4.388834 15 6 0 -1.247102 7.079960 3.480817 16 6 0 -1.420934 7.886518 5.817138 17 6 0 -2.169457 7.369938 8.065329 18 6 0 -0.874243 7.027259 7.792965 19 6 0 2.814073 4.523611 11.322382 20 6 0 0.071300 6.388395 8.713539 21 6 0 -0.192585 6.308562 10.084383 22 6 0 0.700467 5.696672 10.942106 23 6 0 1.887088 5.154671 10.438781 24 6 0 2.164410 5.234438 9.071847 25 6 0 1.261899 5.846001 8.221771 26 6 0 0.183827 9.635114 2.804465 27 6 0 1.217005 9.191696 1.985627 28 6 0 1.306595 9.651802 0.684940 29 6 0 0.400627 10.547858 0.149012 30 6 0 -0.631535 11.001416 0.958255 31 6 0 -0.717787 10.539239 2.255867 32 1 0 4.028171 12.282121 5.038523 33 1 0 0.071191 12.800432 3.897928 34 1 0 1.026350 7.880744 5.322885 35 1 0 -2.084117 8.960761 4.117935 36 1 0 -2.727453 7.222420 8.973509 37 1 0 -1.096459 6.741342 10.489455 38 1 0 0.491388 5.641081 12.000453 39 1 0 3.081952 4.815793 8.684673 40 1 0 1.469452 5.903074 7.163685 41 1 0 1.944173 8.496005 2.372361 42 1 0 0.507737 10.883006 -0.871663 43 1 0 -1.364376 11.708332 0.598543 44 1 0 -0.909861 10.827898 5.198380 45 1 0 0.190844 9.913824 6.237838 46 1 0 -0.389481 6.452577 3.715200 47 1 0 -2.156693 6.498635 3.621131 48 1 0 -1.184080 7.378495 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832650 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654759 4.216151 4.778207 0.000000 5 N 5.378448 3.427796 5.617152 3.005363 0.000000 6 N 6.183153 4.702400 5.768830 3.121381 1.348293 7 N 7.488934 4.539806 5.745840 4.797320 2.185601 8 N 2.551584 5.223642 7.403763 2.809680 4.514969 9 N 9.329652 12.576984 13.252696 9.030314 10.427672 10 C 7.350893 5.169963 5.811393 4.230298 2.075077 11 C 6.306658 3.318797 5.600066 4.118768 1.344191 12 C 3.965668 2.910615 5.887942 2.415636 1.440378 13 C 3.993371 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790595 2.436243 3.824204 15 C 3.753771 3.991425 5.469347 2.902188 5.033090 16 C 1.732903 4.200385 7.107851 2.962344 4.296556 17 C 1.712920 6.230977 9.481425 5.005273 5.942927 18 C 2.538949 6.268500 8.773739 4.115051 5.456190 19 C 8.173509 11.465297 12.342625 8.000892 9.421234 20 C 3.976222 7.543757 9.507664 4.791886 6.230380 21 C 4.690739 8.615618 10.867751 6.119015 7.231817 22 C 6.061743 9.834955 11.684924 6.998950 8.170436 23 C 6.750408 10.111250 11.286028 6.791763 8.238083 24 C 6.282668 9.220124 9.983575 5.626024 7.374809 25 C 4.970315 7.909948 9.023258 4.493819 6.325210 26 C 5.199219 2.365593 3.614185 2.346011 2.877620 27 C 6.351660 3.615239 2.342758 2.634352 3.660053 28 C 7.500379 4.068644 1.341868 4.015713 4.606814 29 C 7.731756 3.612035 2.345549 4.925011 4.941821 30 C 6.820828 2.344404 3.601030 4.776969 4.388186 31 C 5.519025 1.357241 4.053578 3.666246 3.354639 32 H 8.264921 6.219500 6.217047 4.910567 3.113062 33 H 6.230836 2.672158 5.813077 4.650965 2.126861 34 H 4.165299 4.757584 5.715418 0.970864 3.415606 35 H 2.839519 2.353316 6.087181 3.347200 4.019379 36 H 2.444968 7.120261 10.554792 6.062934 6.844408 37 H 4.413349 8.617927 11.381243 6.625827 7.456282 38 H 6.757348 10.686993 12.732274 8.021317 9.016897 39 H 7.105373 9.668303 9.838943 5.800299 7.709863 40 H 4.910267 7.307690 8.011597 3.629716 5.812676 41 H 6.505547 4.498513 2.585328 2.240093 3.916335 42 H 8.755664 4.498949 2.583950 5.964111 5.901734 43 H 7.252875 2.556211 4.497958 5.741225 5.043748 44 H 3.699652 2.319879 6.397018 3.345311 2.052568 45 H 3.617327 3.891600 6.706827 2.576926 2.053898 46 H 4.227850 4.804228 5.416273 2.555830 5.204299 47 H 3.541533 4.577816 6.406876 3.897637 5.934004 48 H 4.647227 3.726991 4.682560 3.260522 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829459 6.676376 0.000000 9 N 9.782988 11.997271 7.608337 0.000000 10 C 1.318605 1.356241 6.131504 10.833353 0.000000 11 C 2.202429 1.316532 5.757184 11.721528 2.080961 12 C 2.436013 3.585712 3.288419 9.918918 3.463417 13 C 3.210061 4.413990 2.959536 9.974454 4.227988 14 C 4.647662 5.820191 2.465139 10.012347 5.717898 15 C 5.698780 6.886923 3.135389 10.288326 6.730757 16 C 4.958179 6.459737 1.300751 8.866556 6.177230 17 C 6.433869 8.090457 2.300816 7.744265 7.690957 18 C 5.710576 7.604191 1.376174 6.844786 7.016971 19 C 8.855273 11.078823 6.466606 1.158954 9.960652 20 C 6.186064 8.270709 2.455429 5.378700 7.481501 21 C 7.164422 9.210809 3.726579 4.819529 8.417093 22 C 7.911296 10.037698 4.865506 3.500823 9.117689 23 C 7.799613 10.017787 5.071413 2.586639 8.976844 24 C 6.909302 9.159785 4.230095 3.503391 8.103241 25 C 6.047659 8.252046 2.851314 4.822609 7.313878 26 C 3.657744 4.167875 4.416631 11.330320 4.285455 27 C 4.038094 4.526797 5.178830 11.552566 4.491592 28 C 5.010349 4.954132 6.520974 12.879335 5.160716 29 C 5.603928 5.081532 7.184859 13.934197 5.624052 30 C 5.332529 4.753862 6.661156 13.758771 5.454139 31 C 4.410854 4.285667 5.338136 12.518351 4.806614 32 H 2.093596 2.144069 6.857728 10.847266 1.077169 33 H 3.225081 2.145468 6.092299 12.480918 3.138945 34 H 3.454144 5.367745 1.993138 8.157956 4.693498 35 H 5.072976 5.879990 3.315346 10.917315 6.017467 36 H 7.319880 8.950379 3.339854 7.701909 8.556333 37 H 7.536552 9.447220 4.069770 5.620789 8.769343 38 H 8.765212 10.843172 5.823342 3.479609 9.938113 39 H 7.111698 9.369649 4.865096 3.484920 8.239382 40 H 5.537641 7.720311 2.495059 5.635458 6.796292 41 H 3.975166 4.881319 4.934004 10.780679 4.541431 42 H 6.516886 5.768606 8.253554 14.943445 6.392977 43 H 6.087969 5.234862 7.413550 14.645056 6.117991 44 H 3.279278 3.905402 3.766899 10.645097 4.105479 45 H 2.600899 4.193050 2.688208 8.939062 3.801600 46 H 5.621111 7.058341 2.928439 9.534974 6.702690 47 H 6.657403 7.844356 3.442946 10.479414 7.722570 48 H 5.897773 6.796856 4.135530 11.231593 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560956 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891597 2.505244 1.499285 2.477731 17 C 7.059189 4.642845 4.775082 3.904005 4.685357 18 C 6.701581 4.261759 4.243123 3.657465 4.328558 19 C 10.729636 8.843125 8.893753 8.885362 9.193378 20 C 7.539966 5.241853 5.256239 4.914151 5.440388 21 C 8.506315 6.291248 6.504437 6.129374 6.731578 22 C 9.463054 7.367360 7.566680 7.320522 7.834369 23 C 9.560910 7.552846 7.595337 7.511088 7.870397 24 C 8.712965 6.706104 6.560930 6.562505 6.804703 25 C 7.668821 5.506992 5.307273 5.204427 5.504034 26 C 3.275494 2.526999 1.516899 2.515760 3.005632 27 C 3.988716 3.631446 2.524607 3.556883 3.573073 28 C 4.572013 4.768037 3.792937 4.697689 4.577409 29 C 4.599154 5.104596 4.333169 5.071150 5.083528 30 C 3.985561 4.385384 3.832051 4.404261 4.703197 31 C 3.273608 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126396 6.639660 7.570828 33 H 1.077347 2.826905 3.682259 4.707020 5.885208 34 H 4.664421 2.621643 1.920089 2.500079 3.033654 35 H 4.646699 2.757424 2.158267 1.090012 2.154976 36 H 7.928209 5.585017 5.825549 4.937370 5.690465 37 H 8.664046 6.453072 6.799822 6.301039 7.018429 38 H 10.278433 8.231802 8.528956 8.252400 8.813450 39 H 9.030662 7.162929 6.898020 7.032280 7.137736 40 H 7.144090 5.016900 4.583629 4.572012 4.725277 41 H 4.483907 3.885451 2.719273 3.784175 3.663072 42 H 5.422496 6.151551 5.412470 6.114833 6.040423 43 H 4.452459 5.044189 4.676144 5.091804 5.453722 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207094 46 H 6.166499 4.169161 2.767308 2.156224 1.088145 47 H 6.754910 4.688517 3.499408 2.165260 1.088569 48 H 5.812571 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712553 3.018463 2.496353 3.709271 1.398292 22 C 5.963309 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835238 6.192387 5.727613 10.276214 6.743219 27 C 4.831427 7.193726 6.540893 10.560144 7.378071 28 C 6.074134 8.471126 7.884687 11.904873 8.754095 29 C 6.521386 8.909129 8.511752 12.921318 9.526842 30 C 5.825332 8.127936 7.909873 12.698398 9.050877 31 C 4.495998 6.775076 6.558806 11.439559 7.717104 32 H 7.044168 8.467684 7.696375 10.057603 7.993658 33 H 5.482367 7.202638 7.028135 11.452147 8.018998 34 H 2.496701 4.242064 3.231406 7.103539 3.825672 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480042 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724489 2.720696 4.572129 2.154556 38 H 6.850718 5.055120 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755205 4.025706 2.674452 4.583195 2.142991 41 H 4.854061 7.113357 6.283600 9.830540 6.939756 42 H 7.578838 9.968894 9.583967 13.944742 10.595665 43 H 6.468632 8.673102 8.597230 13.567622 9.808978 44 H 3.048897 4.665132 4.601955 9.545423 5.747017 45 H 2.623887 3.922002 3.447475 7.860555 4.309529 46 H 2.745583 4.788892 4.146495 8.476608 5.019943 47 H 2.700002 4.528822 4.396398 9.376487 5.559562 48 H 3.427346 5.714987 5.377462 10.154037 6.478005 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012792 9.055354 9.014336 7.910041 6.698271 27 C 8.711444 9.628111 9.391613 8.171412 7.077089 28 C 10.088326 11.009990 10.756327 9.517834 8.443337 29 C 10.818277 11.837009 11.712190 10.533772 9.381828 30 C 10.271406 11.383840 11.419644 10.339523 9.106156 31 C 8.914041 10.045528 10.136027 9.105249 7.844594 32 H 8.885881 9.449552 9.194975 8.331335 7.694736 33 H 8.971409 10.023963 10.224378 9.401876 8.275114 34 H 5.160371 6.037550 5.860439 4.727878 3.549536 35 H 6.797834 8.060862 8.379134 7.515099 6.143210 36 H 2.914572 4.237205 5.264655 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296139 9.100747 8.731261 7.454491 6.457834 42 H 11.893315 12.903501 12.753141 11.555271 10.422607 43 H 10.977785 12.140548 12.261842 11.232120 9.968844 44 H 6.694169 7.868482 8.214026 7.466035 6.219062 45 H 5.285910 6.338314 6.570747 5.815774 4.650843 46 H 6.373853 7.347621 7.216223 6.058043 4.837786 47 H 6.757771 7.899568 8.039823 7.069684 5.768760 48 H 7.786303 8.873270 8.855674 7.735932 6.465850 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174317 5.768816 6.330408 6.324687 33 H 3.350759 4.241787 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235589 8.262402 9.532881 9.935551 9.105932 37 H 8.310964 9.147209 10.505901 11.120053 10.450271 38 H 10.030608 10.650358 12.032925 12.827367 12.325757 39 H 8.136451 8.216068 9.514967 10.625610 10.571162 40 H 5.880796 6.139304 7.486897 8.480687 8.301483 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359563 3.615937 4.721673 5.487559 5.324592 47 H 3.997809 4.616198 5.527933 5.915378 5.449042 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417715 5.335158 5.210197 0.000000 35 H 2.797454 7.017050 4.408722 3.506187 0.000000 36 H 7.756724 9.312526 8.044138 5.277451 5.197337 37 H 9.075207 9.309926 9.029075 5.700702 6.818911 38 H 10.973195 10.250889 10.820526 7.063441 8.932390 39 H 9.408794 8.362762 9.784276 4.992098 8.045130 40 H 7.096811 7.194136 7.758470 2.737895 5.590519 41 H 3.357738 5.078006 4.935940 3.150640 4.414764 42 H 3.376615 7.020063 5.159078 6.903257 5.942123 43 H 2.128750 7.008725 3.760249 6.533407 4.522531 44 H 2.962870 5.150192 2.558228 3.528474 2.456103 45 H 4.131930 4.666076 3.717795 2.380888 3.252348 46 H 4.351810 7.433063 6.367171 2.574664 3.053682 47 H 4.501208 8.585468 6.689748 3.864965 2.512796 48 H 3.200025 7.614891 5.754173 3.670520 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278084 0.000000 38 H 4.692969 2.452539 0.000000 39 H 6.294796 4.942074 4.287950 0.000000 40 H 4.757115 4.283379 4.941616 2.468955 0.000000 41 H 8.186651 8.843726 10.146986 7.394849 5.468587 42 H 10.990622 12.198436 13.898540 11.608670 9.502182 43 H 9.597992 11.071264 13.048331 11.517917 9.210467 44 H 5.527632 6.688066 8.668031 8.014624 5.811836 45 H 4.821204 5.458758 7.180139 6.351018 4.310238 46 H 5.805909 6.817164 8.371372 6.278978 3.955962 47 H 5.431168 6.953911 8.829540 7.477621 5.104245 48 H 6.719091 8.079156 9.864367 7.988313 5.618691 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380053 6.439955 6.187644 4.649092 4.322119 47 H 4.729272 6.819611 6.074927 4.773345 4.901184 48 H 3.322475 5.107257 4.707017 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674870377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276584175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000006 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2755 397. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 1778. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 0.000001418 -0.000000097 2 9 0.000001317 0.000001685 0.000000626 3 9 0.000000360 0.000000352 0.000000190 4 8 -0.000000083 -0.000000195 -0.000000029 5 7 0.000001436 -0.000000295 0.000000679 6 7 0.000001364 -0.000001024 0.000000716 7 7 0.000002360 -0.000000692 0.000001123 8 7 -0.000000604 0.000000185 -0.000000335 9 7 -0.000002385 -0.000003377 -0.000001106 10 6 0.000001919 -0.000001261 0.000000850 11 6 0.000002084 -0.000000041 0.000000974 12 6 0.000001006 0.000000201 0.000000420 13 6 0.000000306 0.000000466 0.000000153 14 6 -0.000000084 0.000001157 -0.000000056 15 6 -0.000000782 0.000001291 -0.000000357 16 6 -0.000000431 0.000000794 -0.000000201 17 6 -0.000000632 0.000000709 -0.000000272 18 6 -0.000000826 0.000000023 -0.000000374 19 6 -0.000002234 -0.000002695 -0.000001101 20 6 -0.000001134 -0.000000662 -0.000000519 21 6 -0.000001167 -0.000000877 -0.000000532 22 6 -0.000001439 -0.000001567 -0.000000723 23 6 -0.000001760 -0.000002095 -0.000000795 24 6 -0.000001778 -0.000001899 -0.000000770 25 6 -0.000001383 -0.000001207 -0.000000664 26 6 0.000000612 0.000000737 0.000000263 27 6 0.000000355 0.000000399 0.000000181 28 6 0.000000628 0.000000663 0.000000251 29 6 0.000001074 0.000001295 0.000000511 30 6 0.000001306 0.000001631 0.000000630 31 6 0.000001070 0.000001363 0.000000487 32 1 0.000001987 -0.000001853 0.000000960 33 1 0.000002262 0.000000546 0.000001063 34 1 -0.000000341 -0.000000324 -0.000000177 35 1 0.000000227 0.000001605 0.000000115 36 1 -0.000000686 0.000000745 -0.000000316 37 1 -0.000000943 -0.000000467 -0.000000448 38 1 -0.000001528 -0.000001700 -0.000000731 39 1 -0.000001994 -0.000002275 -0.000000922 40 1 -0.000001406 -0.000001046 -0.000000658 41 1 -0.000000003 -0.000000072 0.000000007 42 1 0.000001266 0.000001490 0.000000588 43 1 0.000001693 0.000002113 0.000000793 44 1 0.000001210 0.000000728 0.000000572 45 1 0.000000725 -0.000000131 0.000000350 46 1 -0.000001107 0.000000818 -0.000000523 47 1 -0.000001065 0.000001791 -0.000000514 48 1 -0.000000589 0.000001550 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000039 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= 2.23D-11 DEPred=-1.45D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00204 0.00278 0.00346 0.00685 Eigenvalues --- 0.00854 0.01140 0.01337 0.01689 0.01731 Eigenvalues --- 0.01830 0.01871 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02267 0.02276 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02431 Eigenvalues --- 0.02519 0.02637 0.02906 0.03746 0.04579 Eigenvalues --- 0.04898 0.05010 0.05367 0.05460 0.05590 Eigenvalues --- 0.05702 0.05994 0.06468 0.06734 0.07237 Eigenvalues --- 0.07568 0.08176 0.08305 0.09543 0.12781 Eigenvalues --- 0.14680 0.15570 0.15793 0.15922 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16093 0.16183 0.16745 0.17201 Eigenvalues --- 0.19086 0.19583 0.20918 0.22038 0.22186 Eigenvalues --- 0.22797 0.22900 0.23056 0.23796 0.24148 Eigenvalues --- 0.24403 0.24613 0.24882 0.24987 0.25009 Eigenvalues --- 0.25495 0.25694 0.25935 0.26183 0.27547 Eigenvalues --- 0.29580 0.29777 0.30477 0.30904 0.32266 Eigenvalues --- 0.33581 0.34441 0.34787 0.34992 0.35037 Eigenvalues --- 0.35114 0.35175 0.35409 0.35856 0.35952 Eigenvalues --- 0.35991 0.36023 0.36028 0.36045 0.36199 Eigenvalues --- 0.36473 0.36476 0.36536 0.37265 0.38385 Eigenvalues --- 0.39178 0.40999 0.41679 0.42563 0.42927 Eigenvalues --- 0.43459 0.44121 0.46130 0.46286 0.47142 Eigenvalues --- 0.47270 0.47585 0.47870 0.48034 0.48337 Eigenvalues --- 0.48828 0.50099 0.50864 0.52166 0.52824 Eigenvalues --- 0.53134 0.53701 0.54873 0.56055 0.60898 Eigenvalues --- 0.64006 0.69483 1.29191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.25237918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61254632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 -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 0.000394 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.228209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092301 6.695095 2 9 0 -1.721951 11.017699 3.033567 3 9 0 2.311693 9.208292 -0.085580 4 8 0 1.182239 8.320721 4.471593 5 7 0 1.081367 11.279538 4.988730 6 7 0 2.355785 11.068404 5.374962 7 7 0 2.181667 13.006244 4.224086 8 7 0 -0.474761 7.323547 6.509806 9 7 0 3.565050 4.010522 12.040680 10 6 0 2.971502 12.130640 4.894062 11 6 0 0.999551 12.431916 4.301576 12 6 0 0.044961 10.310219 5.235653 13 6 0 0.064277 9.133272 4.230944 14 6 0 -1.252576 8.310133 4.388828 15 6 0 -1.247066 7.079942 3.480819 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169434 7.369978 8.065340 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814056 4.523561 11.322367 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192529 6.308654 10.084395 22 6 0 0.700515 5.696748 10.942114 23 6 0 1.887079 5.154638 10.438771 24 6 0 2.164352 5.234313 9.071821 25 6 0 1.261850 5.845892 8.221749 26 6 0 0.183832 9.635117 2.804465 27 6 0 1.217024 9.191714 1.985637 28 6 0 1.306618 9.651819 0.684950 29 6 0 0.400640 10.547859 0.149012 30 6 0 -0.631536 11.001402 0.958246 31 6 0 -0.717791 10.539227 2.255858 32 1 0 4.028124 12.282183 5.038559 33 1 0 0.071151 12.800428 3.897908 34 1 0 1.026359 7.880756 5.322891 35 1 0 -2.084112 8.960735 4.117918 36 1 0 -2.727424 7.222475 8.973527 37 1 0 -1.096355 6.741523 10.489478 38 1 0 0.491476 5.641229 12.000473 39 1 0 3.081850 4.815584 8.684634 40 1 0 1.469362 5.902896 7.163651 41 1 0 1.944200 8.496035 2.372379 42 1 0 0.507752 10.883007 -0.871662 43 1 0 -1.364386 11.708306 0.598527 44 1 0 -0.909889 10.827891 5.198369 45 1 0 0.190819 9.913834 6.237838 46 1 0 -0.389443 6.452567 3.715218 47 1 0 -2.156654 6.498609 3.621123 48 1 0 -1.184031 7.378470 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832622 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378398 3.427801 5.617151 3.005363 0.000000 6 N 6.183103 4.702407 5.768837 3.121386 1.348293 7 N 7.488883 4.539811 5.745831 4.797316 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514983 9 N 9.329649 12.577003 13.252694 9.030321 10.427717 10 C 7.350842 5.169969 5.811395 4.230299 2.075077 11 C 6.306607 3.318800 5.600055 4.118763 1.344191 12 C 3.965622 2.910617 5.887941 2.415635 1.440378 13 C 3.993352 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790598 2.436244 3.824204 15 C 3.753799 3.991426 5.469355 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230959 9.481424 5.005262 5.942887 18 C 2.538949 6.268495 8.773736 4.115046 5.456180 19 C 8.173506 11.465313 12.342623 8.000898 9.421274 20 C 3.976222 7.543759 9.507660 4.791883 6.230386 21 C 4.690739 8.615591 10.867724 6.118983 7.231756 22 C 6.061743 9.834937 11.684900 6.998924 8.170396 23 C 6.750405 10.111262 11.286025 6.791767 8.238114 24 C 6.282663 9.220164 9.983597 5.626061 7.374906 25 C 4.970311 7.909986 9.023282 4.493861 6.325305 26 C 5.199205 2.365593 3.614185 2.346011 2.877622 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341867 4.015713 4.606814 29 C 7.731748 3.612035 2.345548 4.925012 4.941823 30 C 6.820814 2.344404 3.601030 4.776970 4.388189 31 C 5.519007 1.357241 4.053578 3.666246 3.354642 32 H 8.264870 6.219508 6.217053 4.910569 3.113062 33 H 6.230788 2.672157 5.813058 4.650958 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347201 4.019381 36 H 2.444970 7.120240 10.554790 6.062922 6.844360 37 H 4.413351 8.617869 11.381195 6.625768 7.456158 38 H 6.757350 10.686959 12.732235 8.021276 9.016820 39 H 7.105368 9.668365 9.838987 5.800364 7.710015 40 H 4.910259 7.307755 8.011649 3.629807 5.812839 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755657 4.498949 2.583950 5.964111 5.901735 43 H 7.252858 2.556210 4.497958 5.741225 5.043752 44 H 3.699600 2.319880 6.397016 3.345311 2.052568 45 H 3.617274 3.891601 6.706826 2.576926 2.053897 46 H 4.227871 4.804233 5.416292 2.555833 5.204303 47 H 3.541580 4.577812 6.406883 3.897639 5.934005 48 H 4.647254 3.726996 4.682563 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676389 0.000000 9 N 9.783037 11.997329 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833409 0.000000 11 C 2.202429 1.316531 5.757197 11.721578 2.080961 12 C 2.436013 3.585712 3.288432 9.918952 3.463417 13 C 3.210066 4.413989 2.959541 9.974466 4.227990 14 C 4.647665 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886923 3.135373 10.288295 6.730760 16 C 4.958174 6.459730 1.300751 8.866554 6.177224 17 C 6.433824 8.090415 2.300817 7.744261 7.690912 18 C 5.710562 7.604180 1.376173 6.844784 7.016958 19 C 8.855315 11.078872 6.466605 1.158954 9.960700 20 C 6.186067 8.270715 2.455428 5.378699 7.481505 21 C 7.164348 9.210740 3.726573 4.819529 8.417017 22 C 7.911244 10.037651 4.865501 3.500823 9.117635 23 C 7.799645 10.017824 5.071411 2.586639 8.976880 24 C 6.909416 9.159898 4.230099 3.503390 8.103362 25 C 6.047769 8.252151 2.851320 4.822609 7.313991 26 C 3.657752 4.167873 4.416634 11.330330 4.285459 27 C 4.038102 4.526790 5.178831 11.552570 4.491594 28 C 5.010357 4.954126 6.520975 12.879338 5.160719 29 C 5.603937 5.081529 7.184860 13.934204 5.624058 30 C 5.332538 4.753863 6.661158 13.758782 5.454147 31 C 4.410863 4.285669 5.338139 12.518365 4.806621 32 H 2.093596 2.144069 6.857741 10.847327 1.077169 33 H 3.225082 2.145468 6.092311 12.480966 3.138945 34 H 3.454154 5.367749 1.993141 8.157963 4.693505 35 H 5.072979 5.879991 3.315347 10.917316 6.017469 36 H 7.319826 8.950326 3.339854 7.701902 8.556277 37 H 7.536408 9.447079 4.069757 5.620791 8.769192 38 H 8.765116 10.843080 5.823335 3.479609 9.938010 39 H 7.111880 9.369830 4.865103 3.484919 8.239578 40 H 5.537836 7.720490 2.495071 5.635459 6.796488 41 H 3.975172 4.881310 4.934005 10.780679 4.541430 42 H 6.516895 5.768603 8.253555 14.943451 6.392983 43 H 6.087978 5.234865 7.413553 14.645070 6.117999 44 H 3.279277 3.905403 3.766912 10.645131 4.105479 45 H 2.600897 4.193050 2.688225 8.939100 3.801600 46 H 5.621119 7.058345 2.928414 9.534931 6.702696 47 H 6.657408 7.844355 3.442931 10.479380 7.722573 48 H 5.897776 6.796854 4.135513 11.231558 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642811 4.775067 3.904006 4.685372 18 C 6.701573 4.261751 4.243117 3.657463 4.328554 19 C 10.729679 8.843155 8.893763 8.885359 9.193349 20 C 7.539974 5.241859 5.256239 4.914148 5.440374 21 C 8.506256 6.291202 6.504407 6.129364 6.731578 22 C 9.463015 7.367331 7.566658 7.320513 7.834362 23 C 9.560944 7.552870 7.595345 7.511085 7.870372 24 C 8.713064 6.706178 6.560968 6.562507 6.804662 25 C 7.668915 5.507068 5.307313 5.204431 5.503994 26 C 3.275489 2.526999 1.516899 2.515761 3.005635 27 C 3.988707 3.631445 2.524608 3.556886 3.573079 28 C 4.572004 4.768037 3.792937 4.697691 4.577416 29 C 4.599147 5.104596 4.333169 5.071151 5.083534 30 C 3.985558 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448940 5.126398 6.639663 7.570832 33 H 1.077347 2.826904 3.682253 4.707016 5.885204 34 H 4.664425 2.621649 1.920091 2.500077 3.033644 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928162 5.584978 5.825533 4.937372 5.690484 37 H 8.663921 6.452974 6.799764 6.301022 7.018443 38 H 10.278355 8.231745 8.528919 8.252388 8.813452 39 H 9.030818 7.163042 6.898082 7.032288 7.137682 40 H 7.144250 5.017030 4.583707 4.572022 4.725217 41 H 4.483896 3.885449 2.719273 3.784178 3.663078 42 H 5.422489 6.151550 5.412470 6.114834 6.040430 43 H 4.452458 5.044189 4.676144 5.091803 5.453726 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166501 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378069 28 C 6.074135 8.471121 7.884684 11.904875 8.754093 29 C 6.521385 8.909122 8.511748 12.921324 9.526840 30 C 5.825330 8.127925 7.909869 12.698407 9.050877 31 C 4.495995 6.775063 6.558801 11.439570 7.717104 32 H 7.044163 8.467637 7.696360 10.057654 7.993661 33 H 5.482361 7.202604 7.028128 11.452190 8.019007 34 H 2.496700 4.242053 3.231401 7.103544 3.825670 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667326 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830539 6.939753 42 H 7.578837 9.968887 9.583964 13.944746 10.595663 43 H 6.468629 8.673090 8.597226 13.567634 9.808978 44 H 3.048890 4.665098 4.601948 9.545454 5.747024 45 H 2.623879 3.921959 3.447465 7.860589 4.309536 46 H 2.745580 4.788900 4.146482 8.476567 5.019919 47 H 2.700007 4.528853 4.396402 9.376456 5.559552 48 H 3.427346 5.715001 5.377456 10.154005 6.477989 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012763 9.055332 9.014342 7.910075 6.698306 27 C 8.711415 9.628087 9.391615 8.171441 7.077119 28 C 10.088298 11.009967 10.756328 9.517861 8.443365 29 C 10.818250 11.836987 11.712193 10.533801 9.381857 30 C 10.271378 11.383820 11.419651 10.339556 9.106188 31 C 8.914013 10.045508 10.136035 9.105285 7.844629 32 H 8.885799 9.449491 9.195013 8.331465 7.694855 33 H 8.971359 10.023932 10.224411 9.401966 8.275199 34 H 5.160340 6.037527 5.860442 4.727914 3.549578 35 H 6.797828 8.060857 8.379135 7.515106 6.143218 36 H 2.914582 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296110 9.100721 8.731259 7.454517 6.457863 42 H 11.893288 12.903479 12.753143 11.555299 10.422635 43 H 10.977758 12.140529 12.261851 11.232154 9.968877 44 H 6.694128 7.868458 8.214051 7.466103 6.219130 45 H 5.285857 6.338282 6.570775 5.815859 4.650931 46 H 6.373844 7.347605 7.216185 6.057987 4.837731 47 H 6.757791 7.899576 8.039798 7.069628 5.768705 48 H 7.786299 8.873258 8.855645 7.735891 6.465811 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174323 5.768824 6.330418 6.324697 33 H 3.350748 4.241772 4.665107 4.385983 3.517368 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944205 4.032100 36 H 7.235577 8.262395 9.532875 9.935543 9.105920 37 H 8.310908 9.147157 10.505850 11.120001 10.450216 38 H 10.030571 10.650320 12.032886 12.827330 12.325721 39 H 8.136509 8.216121 9.515017 10.625662 10.571218 40 H 5.880864 6.139367 7.486954 8.480743 8.301542 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359574 3.615953 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527937 5.915380 5.449041 48 H 2.664454 3.042317 3.799659 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771051 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335165 5.210198 0.000000 35 H 2.797452 7.017053 4.408720 3.506187 0.000000 36 H 7.756709 9.312467 8.044097 5.277439 5.197339 37 H 9.075151 9.309764 9.028964 5.700648 6.818896 38 H 10.973159 10.250775 10.820460 7.063405 8.932382 39 H 9.408852 8.362977 9.784415 4.992157 8.045143 40 H 7.096875 7.194343 7.758610 2.737989 5.590532 41 H 3.357738 5.078008 4.935924 3.150639 4.414765 42 H 3.376615 7.020073 5.159063 6.903257 5.942121 43 H 2.128750 7.008736 3.760241 6.533407 4.522529 44 H 2.962870 5.150192 2.558230 3.528479 2.456104 45 H 4.131931 4.666075 3.717797 2.380895 3.252349 46 H 4.351819 7.433071 6.367170 2.574652 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512793 48 H 3.200030 7.614892 5.754169 3.670505 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843675 10.146947 7.394899 5.468650 42 H 10.990615 12.198384 13.898503 11.608720 9.502235 43 H 9.597978 11.071210 13.048296 11.517974 9.210525 44 H 5.527592 6.687974 8.667981 8.014727 5.811948 45 H 4.821156 5.458646 7.180077 6.351143 4.310386 46 H 5.805921 6.817171 8.371364 6.278907 3.955880 47 H 5.431205 6.953959 8.829564 7.477541 5.104152 48 H 6.719110 8.079163 9.864362 7.988260 5.618637 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380070 6.439972 6.187654 4.649092 4.322116 47 H 4.729278 6.819614 6.074925 4.773343 4.901182 48 H 3.322472 5.107264 4.707025 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676429947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278143680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000025 0.000023 -0.000029 Rot= 1.000000 -0.000001 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3044 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2372 1185. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 0.000001357 -0.000000097 2 9 0.000001351 0.000001693 0.000000597 3 9 0.000000426 0.000000311 0.000000132 4 8 -0.000000074 -0.000000200 -0.000000080 5 7 0.000001484 -0.000000231 0.000000724 6 7 0.000001300 -0.000001105 0.000000494 7 7 0.000002485 -0.000000683 0.000001116 8 7 -0.000000642 0.000000165 -0.000000409 9 7 -0.000002389 -0.000003337 -0.000001113 10 6 0.000001910 -0.000001154 0.000000998 11 6 0.000002069 -0.000000141 0.000000988 12 6 0.000000889 0.000000194 0.000000466 13 6 0.000000261 0.000000419 0.000000076 14 6 -0.000000141 0.000001106 -0.000000046 15 6 -0.000000754 0.000001380 -0.000000362 16 6 -0.000000248 0.000000877 -0.000000140 17 6 -0.000000699 0.000000674 -0.000000329 18 6 -0.000000804 0.000000103 -0.000000282 19 6 -0.000002218 -0.000002744 -0.000001073 20 6 -0.000001107 -0.000000701 -0.000000552 21 6 -0.000001196 -0.000000895 -0.000000514 22 6 -0.000001438 -0.000001626 -0.000000725 23 6 -0.000001761 -0.000002076 -0.000000834 24 6 -0.000001695 -0.000001886 -0.000000672 25 6 -0.000001441 -0.000001145 -0.000000680 26 6 0.000000549 0.000000767 0.000000318 27 6 0.000000376 0.000000401 0.000000152 28 6 0.000000549 0.000000690 0.000000381 29 6 0.000001087 0.000001301 0.000000474 30 6 0.000001328 0.000001641 0.000000605 31 6 0.000001061 0.000001350 0.000000545 32 1 0.000001979 -0.000001849 0.000000927 33 1 0.000002244 0.000000526 0.000001068 34 1 -0.000000343 -0.000000368 -0.000000112 35 1 0.000000251 0.000001609 0.000000106 36 1 -0.000000704 0.000000768 -0.000000342 37 1 -0.000000964 -0.000000531 -0.000000446 38 1 -0.000001554 -0.000001717 -0.000000742 39 1 -0.000001985 -0.000002231 -0.000000935 40 1 -0.000001377 -0.000001007 -0.000000675 41 1 -0.000000007 -0.000000097 -0.000000029 42 1 0.000001248 0.000001490 0.000000591 43 1 0.000001700 0.000002111 0.000000788 44 1 0.000001204 0.000000743 0.000000584 45 1 0.000000758 -0.000000113 0.000000360 46 1 -0.000001079 0.000000811 -0.000000511 47 1 -0.000001064 0.000001777 -0.000000508 48 1 -0.000000618 0.000001569 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001113 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 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= -2.50D-11 DEPred=-3.23D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00176 0.00279 0.00354 0.00688 Eigenvalues --- 0.00856 0.01139 0.01336 0.01691 0.01738 Eigenvalues --- 0.01833 0.01874 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02276 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02433 Eigenvalues --- 0.02518 0.02638 0.02904 0.03749 0.04577 Eigenvalues --- 0.04946 0.05017 0.05364 0.05475 0.05589 Eigenvalues --- 0.05702 0.05988 0.06474 0.06740 0.07278 Eigenvalues --- 0.07615 0.08184 0.08354 0.09547 0.12784 Eigenvalues --- 0.14709 0.15600 0.15799 0.15923 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16093 0.16188 0.16758 0.17208 Eigenvalues --- 0.19094 0.19563 0.20909 0.22040 0.22244 Eigenvalues --- 0.22816 0.22926 0.23041 0.23797 0.24154 Eigenvalues --- 0.24406 0.24614 0.24897 0.24988 0.25010 Eigenvalues --- 0.25573 0.25702 0.25939 0.26188 0.27566 Eigenvalues --- 0.29637 0.29786 0.30448 0.30902 0.32269 Eigenvalues --- 0.33574 0.34445 0.34796 0.34992 0.35037 Eigenvalues --- 0.35115 0.35173 0.35411 0.35856 0.35952 Eigenvalues --- 0.35991 0.36022 0.36029 0.36048 0.36200 Eigenvalues --- 0.36474 0.36479 0.36539 0.37265 0.38384 Eigenvalues --- 0.39181 0.41030 0.41661 0.42536 0.42932 Eigenvalues --- 0.43504 0.44149 0.46133 0.46303 0.47151 Eigenvalues --- 0.47276 0.47577 0.47861 0.48027 0.48337 Eigenvalues --- 0.48829 0.50153 0.50877 0.52200 0.52816 Eigenvalues --- 0.53147 0.53704 0.54885 0.56080 0.60911 Eigenvalues --- 0.64037 0.69582 1.29194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.05341042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50085 0.49915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 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0.00062 0.00000 0.00000 -0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D102 -0.01326 0.00000 -0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 -0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 -0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12052 0.00000 0.00000 -0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 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=-2.534640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092287 6.695092 2 9 0 -1.721943 11.017711 3.033574 3 9 0 2.311677 9.208276 -0.085588 4 8 0 1.182233 8.320711 4.471588 5 7 0 1.081382 11.279529 4.988727 6 7 0 2.355801 11.068384 5.374952 7 7 0 2.181691 13.006229 4.224083 8 7 0 -0.474764 7.323554 6.509810 9 7 0 3.565062 4.010552 12.040687 10 6 0 2.971523 12.130618 4.894053 11 6 0 0.999571 12.431910 4.301577 12 6 0 0.044970 10.310217 5.235654 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247084 7.079950 3.480819 16 6 0 -1.420930 7.886516 5.817137 17 6 0 -2.169444 7.369962 8.065336 18 6 0 -0.874237 7.027265 7.792965 19 6 0 2.814065 4.523584 11.322372 20 6 0 0.071303 6.388394 8.713538 21 6 0 -0.192557 6.308607 10.084389 22 6 0 0.700491 5.696708 10.942109 23 6 0 1.887083 5.154653 10.438775 24 6 0 2.164381 5.234375 9.071833 25 6 0 1.261875 5.845947 8.221759 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217015 9.191705 1.985633 28 6 0 1.306608 9.651810 0.684946 29 6 0 0.400634 10.547857 0.149012 30 6 0 -0.631536 11.001408 0.958249 31 6 0 -0.717790 10.539232 2.255862 32 1 0 4.028146 12.282153 5.038545 33 1 0 0.071171 12.800429 3.897915 34 1 0 1.026354 7.880751 5.322888 35 1 0 -2.084115 8.960747 4.117926 36 1 0 -2.727436 7.222454 8.973521 37 1 0 -1.096407 6.741431 10.489467 38 1 0 0.491432 5.641152 12.000462 39 1 0 3.081901 4.815689 8.684651 40 1 0 1.469407 5.902987 7.163668 41 1 0 1.944187 8.496021 2.372371 42 1 0 0.507746 10.883005 -0.871663 43 1 0 -1.364381 11.708316 0.598533 44 1 0 -0.909876 10.827895 5.198374 45 1 0 0.190829 9.913830 6.237838 46 1 0 -0.389462 6.452571 3.715211 47 1 0 -2.156673 6.498622 3.621127 48 1 0 -1.184055 7.378482 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832634 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216151 4.778208 0.000000 5 N 5.378420 3.427799 5.617151 3.005363 0.000000 6 N 6.183124 4.702405 5.768834 3.121383 1.348293 7 N 7.488905 4.539810 5.745834 4.797317 2.185601 8 N 2.551584 5.223645 7.403763 2.809681 4.514977 9 N 9.329651 12.576994 13.252692 9.030316 10.427695 10 C 7.350863 5.169968 5.811395 4.230298 2.075077 11 C 6.306630 3.318800 5.600058 4.118764 1.344191 12 C 3.965642 2.910616 5.887941 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753787 3.991425 5.469352 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230967 9.481424 5.005266 5.942904 18 C 2.538949 6.268498 8.773737 4.115048 5.456184 19 C 8.173507 11.465305 12.342621 8.000894 9.421255 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615606 10.867737 6.118999 7.231788 22 C 6.061743 9.834947 11.684911 6.998937 8.170417 23 C 6.750407 10.111257 11.286025 6.791764 8.238099 24 C 6.282666 9.220144 9.983584 5.626041 7.374857 25 C 4.970313 7.909966 9.023268 4.493839 6.325257 26 C 5.199211 2.365593 3.614185 2.346011 2.877621 27 C 6.351657 3.615239 2.342758 2.634352 3.660052 28 C 7.500377 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925012 4.941822 30 C 6.820820 2.344404 3.601030 4.776969 4.388188 31 C 5.519015 1.357241 4.053578 3.666246 3.354641 32 H 8.264891 6.219506 6.217051 4.910568 3.113062 33 H 6.230810 2.672158 5.813064 4.650960 2.126861 34 H 4.165293 4.757585 5.715418 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120249 10.554790 6.062927 6.844380 37 H 4.413351 8.617900 11.381219 6.625798 7.456221 38 H 6.757349 10.686978 12.732254 8.021296 9.016860 39 H 7.105370 9.668333 9.838962 5.800330 7.709939 40 H 4.910263 7.307721 8.011621 3.629760 5.812756 41 H 6.505546 4.498513 2.585328 2.240093 3.916333 42 H 8.755661 4.498949 2.583950 5.964111 5.901734 43 H 7.252866 2.556210 4.497958 5.741225 5.043751 44 H 3.699623 2.319879 6.397016 3.345311 2.052568 45 H 3.617296 3.891601 6.706826 2.576926 2.053897 46 H 4.227862 4.804231 5.416284 2.555832 5.204301 47 H 3.541560 4.577813 6.406881 3.897639 5.934004 48 H 4.647243 3.726993 4.682563 3.260518 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676383 0.000000 9 N 9.783012 11.997300 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833380 0.000000 11 C 2.202429 1.316532 5.757191 11.721554 2.080961 12 C 2.436013 3.585712 3.288427 9.918936 3.463417 13 C 3.210064 4.413989 2.959539 9.974460 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135380 10.288308 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433843 8.090433 2.300817 7.744264 7.690931 18 C 5.710567 7.604185 1.376174 6.844785 7.016963 19 C 8.855293 11.078848 6.466605 1.158954 9.960675 20 C 6.186064 8.270712 2.455428 5.378699 7.481502 21 C 7.164384 9.210775 3.726576 4.819529 8.417054 22 C 7.911270 10.037675 4.865504 3.500823 9.117662 23 C 7.799629 10.017806 5.071412 2.586639 8.976861 24 C 6.909358 9.159841 4.230096 3.503390 8.103301 25 C 6.047713 8.252097 2.851316 4.822609 7.313932 26 C 3.657749 4.167874 4.416632 11.330324 4.285458 27 C 4.038099 4.526793 5.178830 11.552566 4.491594 28 C 5.010354 4.954129 6.520974 12.879335 5.160719 29 C 5.603934 5.081531 7.184859 13.934199 5.624057 30 C 5.332535 4.753864 6.661157 13.758776 5.454145 31 C 4.410860 4.285669 5.338138 12.518358 4.806620 32 H 2.093596 2.144069 6.857734 10.847295 1.077169 33 H 3.225082 2.145468 6.092306 12.480943 3.138945 34 H 3.454149 5.367747 1.993139 8.157959 4.693501 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319848 8.950349 3.339854 7.701906 8.556300 37 H 7.536480 9.447151 4.069764 5.620790 8.769267 38 H 8.765164 10.843127 5.823339 3.479609 9.938061 39 H 7.111788 9.369738 4.865099 3.484919 8.239479 40 H 5.537737 7.720399 2.495064 5.635458 6.796388 41 H 3.975169 4.881313 4.934005 10.780677 4.541431 42 H 6.516892 5.768605 8.253555 14.943446 6.392982 43 H 6.087976 5.234866 7.413552 14.645063 6.117998 44 H 3.279277 3.905402 3.766907 10.645116 4.105479 45 H 2.600897 4.193050 2.688217 8.939082 3.801600 46 H 5.621116 7.058343 2.928425 9.534950 6.702694 47 H 6.657406 7.844355 3.442938 10.479395 7.722572 48 H 5.897775 6.796855 4.135520 11.231573 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059168 4.642826 4.775074 3.904006 4.685365 18 C 6.701577 4.261755 4.243120 3.657464 4.328556 19 C 10.729658 8.843141 8.893758 8.885360 9.193362 20 C 7.539970 5.241857 5.256239 4.914150 5.440380 21 C 8.506287 6.291227 6.504423 6.129369 6.731577 22 C 9.463036 7.367347 7.566669 7.320518 7.834364 23 C 9.560928 7.552859 7.595341 7.511086 7.870383 24 C 8.713014 6.706142 6.560948 6.562505 6.804681 25 C 7.668868 5.507030 5.307292 5.204429 5.504012 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631445 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697691 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682256 4.707018 5.885205 34 H 4.664423 2.621646 1.920090 2.500078 3.033648 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928182 5.584995 5.825540 4.937371 5.690476 37 H 8.663986 6.453025 6.799794 6.301032 7.018436 38 H 10.278396 8.231775 8.528938 8.252394 8.813450 39 H 9.030740 7.162986 6.898050 7.032283 7.137707 40 H 7.144169 5.016965 4.583667 4.572016 4.725245 41 H 4.483899 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151550 5.412470 6.114834 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586122 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935161 3.752754 2.447906 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276217 6.743219 27 C 4.831428 7.193723 6.540890 10.560143 7.378070 28 C 6.074134 8.471123 7.884685 11.904872 8.754093 29 C 6.521386 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127930 7.909871 12.698402 9.050877 31 C 4.495997 6.775069 6.558803 11.439564 7.717104 32 H 7.044164 8.467656 7.696365 10.057627 7.993658 33 H 5.482364 7.202619 7.028132 11.452170 8.019003 34 H 2.496700 4.242057 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821536 2.724495 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872350 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830537 6.939753 42 H 7.578838 9.968890 9.583966 13.944743 10.595664 43 H 6.468630 8.673096 8.597228 13.567628 9.808979 44 H 3.048893 4.665113 4.601952 9.545441 5.747022 45 H 2.623882 3.921977 3.447469 7.860573 4.309533 46 H 2.745581 4.788897 4.146488 8.476584 5.019930 47 H 2.700005 4.528840 4.396401 9.376470 5.559557 48 H 3.427346 5.714995 5.377459 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012778 9.055344 9.014339 7.910057 6.698287 27 C 8.711429 9.628098 9.391613 8.171425 7.077103 28 C 10.088312 11.009978 10.756326 9.517845 8.443350 29 C 10.818264 11.836998 11.712190 10.533785 9.381841 30 C 10.271393 11.383830 11.419647 10.339538 9.106171 31 C 8.914028 10.045519 10.136031 9.105266 7.844611 32 H 8.885838 9.449520 9.194992 8.331398 7.694794 33 H 8.971386 10.023950 10.224396 9.401921 8.275157 34 H 5.160355 6.037539 5.860440 4.727895 3.549556 35 H 6.797832 8.060860 8.379135 7.515102 6.143213 36 H 2.914577 4.237208 5.264652 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296124 9.100733 8.731258 7.454502 6.457847 42 H 11.893302 12.903490 12.753141 11.555283 10.422619 43 H 10.977773 12.140540 12.261847 11.232136 9.968860 44 H 6.694151 7.868472 8.214040 7.466070 6.219097 45 H 5.285885 6.338300 6.570762 5.815817 4.650887 46 H 6.373847 7.347611 7.216201 6.058013 4.837756 47 H 6.757781 7.899571 8.039809 7.069655 5.768732 48 H 7.786300 8.873263 8.855657 7.735909 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174321 5.768822 6.330416 6.324694 33 H 3.350752 4.241777 4.665112 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032101 36 H 7.235582 8.262398 9.532878 9.935547 9.105925 37 H 8.310937 9.147183 10.505876 11.120028 10.450245 38 H 10.030590 10.650338 12.032905 12.827349 12.325740 39 H 8.136479 8.216092 9.514990 10.625634 10.571188 40 H 5.880829 6.139334 7.486923 8.480713 8.301511 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359569 3.615946 4.721683 5.487567 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756716 9.312490 8.044115 5.277444 5.197338 37 H 9.075181 9.309844 9.029023 5.700675 6.818905 38 H 10.973178 10.250830 10.820497 7.063422 8.932387 39 H 9.408822 8.362868 9.784345 4.992127 8.045136 40 H 7.096842 7.194237 7.758538 2.737940 5.590524 41 H 3.357738 5.078008 4.935929 3.150639 4.414765 42 H 3.376615 7.020071 5.159068 6.903257 5.942123 43 H 2.128750 7.008734 3.760245 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351815 7.433068 6.367171 2.574657 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614892 5.754170 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278099 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294788 4.942074 4.287950 0.000000 40 H 4.757106 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843701 10.146966 7.394871 5.468617 42 H 10.990618 12.198411 13.898522 11.608693 9.502206 43 H 9.597984 11.071239 13.048315 11.517945 9.210494 44 H 5.527609 6.688023 8.668009 8.014676 5.811892 45 H 4.821176 5.458704 7.180110 6.351081 4.310312 46 H 5.805916 6.817166 8.371366 6.278940 3.955919 47 H 5.431189 6.953935 8.829551 7.477579 5.104197 48 H 6.719102 8.079159 9.864363 7.988284 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187649 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322474 5.107261 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676269561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277983314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2386 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1271 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000269 0.000001432 -0.000000153 2 9 0.000001323 0.000001702 0.000000623 3 9 0.000000374 0.000000335 0.000000170 4 8 -0.000000114 -0.000000212 -0.000000057 5 7 0.000001446 -0.000000219 0.000000626 6 7 0.000001397 -0.000001064 0.000000679 7 7 0.000002276 -0.000000658 0.000001084 8 7 -0.000000676 0.000000129 -0.000000180 9 7 -0.000002375 -0.000003385 -0.000001093 10 6 0.000001937 -0.000001311 0.000000941 11 6 0.000002059 -0.000000033 0.000000978 12 6 0.000000886 0.000000177 0.000000460 13 6 0.000000349 0.000000489 0.000000162 14 6 -0.000000097 0.000001099 -0.000000051 15 6 -0.000000745 0.000001315 -0.000000381 16 6 -0.000000346 0.000000862 -0.000000159 17 6 -0.000000473 0.000000638 -0.000000312 18 6 -0.000000771 0.000000043 -0.000000355 19 6 -0.000002131 -0.000002767 -0.000000997 20 6 -0.000001154 -0.000000646 -0.000000610 21 6 -0.000001154 -0.000000868 -0.000000599 22 6 -0.000001509 -0.000001544 -0.000000692 23 6 -0.000001812 -0.000002051 -0.000000870 24 6 -0.000001783 -0.000001864 -0.000000865 25 6 -0.000001453 -0.000001191 -0.000000613 26 6 0.000000579 0.000000746 0.000000271 27 6 0.000000357 0.000000405 0.000000168 28 6 0.000000583 0.000000693 0.000000289 29 6 0.000001086 0.000001285 0.000000509 30 6 0.000001330 0.000001628 0.000000617 31 6 0.000001094 0.000001340 0.000000494 32 1 0.000002013 -0.000001845 0.000000943 33 1 0.000002315 0.000000508 0.000001085 34 1 -0.000000343 -0.000000328 -0.000000160 35 1 0.000000226 0.000001623 0.000000103 36 1 -0.000000710 0.000000748 -0.000000321 37 1 -0.000000956 -0.000000484 -0.000000437 38 1 -0.000001532 -0.000001706 -0.000000720 39 1 -0.000001982 -0.000002270 -0.000000918 40 1 -0.000001394 -0.000001042 -0.000000638 41 1 -0.000000011 -0.000000080 -0.000000007 42 1 0.000001257 0.000001487 0.000000596 43 1 0.000001692 0.000002113 0.000000791 44 1 0.000001251 0.000000715 0.000000575 45 1 0.000000742 -0.000000107 0.000000332 46 1 -0.000001101 0.000000827 -0.000000518 47 1 -0.000001081 0.000001774 -0.000000506 48 1 -0.000000604 0.000001562 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000025 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 DE= -6.37D-11 DEPred=-2.53D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00207 0.00275 0.00345 0.00686 Eigenvalues --- 0.00854 0.01139 0.01338 0.01690 0.01730 Eigenvalues --- 0.01830 0.01872 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02276 0.02282 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02638 0.02906 0.03747 0.04578 Eigenvalues --- 0.04892 0.05009 0.05364 0.05461 0.05590 Eigenvalues --- 0.05702 0.05994 0.06468 0.06733 0.07221 Eigenvalues --- 0.07573 0.08180 0.08313 0.09543 0.12782 Eigenvalues --- 0.14667 0.15565 0.15796 0.15922 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16092 0.16181 0.16748 0.17205 Eigenvalues --- 0.19088 0.19574 0.20916 0.22038 0.22193 Eigenvalues --- 0.22799 0.22899 0.23055 0.23798 0.24142 Eigenvalues --- 0.24406 0.24614 0.24882 0.24987 0.25009 Eigenvalues --- 0.25500 0.25700 0.25936 0.26185 0.27559 Eigenvalues --- 0.29582 0.29780 0.30452 0.30900 0.32261 Eigenvalues --- 0.33576 0.34451 0.34791 0.34991 0.35038 Eigenvalues --- 0.35115 0.35170 0.35410 0.35856 0.35952 Eigenvalues --- 0.35991 0.36023 0.36029 0.36045 0.36200 Eigenvalues --- 0.36472 0.36480 0.36540 0.37263 0.38387 Eigenvalues --- 0.39177 0.41004 0.41647 0.42546 0.42924 Eigenvalues --- 0.43462 0.44122 0.46131 0.46288 0.47142 Eigenvalues --- 0.47272 0.47572 0.47841 0.48041 0.48338 Eigenvalues --- 0.48830 0.50067 0.50860 0.52176 0.52822 Eigenvalues --- 0.53139 0.53700 0.54875 0.56061 0.60901 Eigenvalues --- 0.64003 0.69493 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.23549070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64882378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? 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=-9.515271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092300 6.695094 2 9 0 -1.721950 11.017699 3.033568 3 9 0 2.311693 9.208292 -0.085581 4 8 0 1.182240 8.320721 4.471592 5 7 0 1.081367 11.279538 4.988730 6 7 0 2.355785 11.068405 5.374960 7 7 0 2.181664 13.006246 4.224087 8 7 0 -0.474760 7.323546 6.509806 9 7 0 3.565048 4.010521 12.040681 10 6 0 2.971500 12.130642 4.894062 11 6 0 0.999549 12.431918 4.301578 12 6 0 0.044961 10.310219 5.235654 13 6 0 0.064278 9.133272 4.230943 14 6 0 -1.252575 8.310133 4.388827 15 6 0 -1.247065 7.079941 3.480819 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169434 7.369977 8.065339 18 6 0 -0.874231 7.027268 7.792965 19 6 0 2.814055 4.523560 11.322368 20 6 0 0.071307 6.388393 8.713536 21 6 0 -0.192527 6.308658 10.084395 22 6 0 0.700517 5.696752 10.942115 23 6 0 1.887078 5.154637 10.438771 24 6 0 2.164350 5.234308 9.071821 25 6 0 1.261848 5.845888 8.221748 26 6 0 0.183833 9.635117 2.804465 27 6 0 1.217024 9.191714 1.985637 28 6 0 1.306618 9.651819 0.684950 29 6 0 0.400640 10.547859 0.149013 30 6 0 -0.631536 11.001403 0.958246 31 6 0 -0.717791 10.539227 2.255859 32 1 0 4.028122 12.282186 5.038557 33 1 0 0.071148 12.800429 3.897911 34 1 0 1.026360 7.880756 5.322891 35 1 0 -2.084111 8.960734 4.117918 36 1 0 -2.727423 7.222474 8.973526 37 1 0 -1.096351 6.741531 10.489479 38 1 0 0.491480 5.641237 12.000475 39 1 0 3.081845 4.815575 8.684633 40 1 0 1.469359 5.902888 7.163651 41 1 0 1.944200 8.496035 2.372378 42 1 0 0.507752 10.883008 -0.871662 43 1 0 -1.364386 11.708306 0.598528 44 1 0 -0.909889 10.827889 5.198371 45 1 0 0.190820 9.913833 6.237838 46 1 0 -0.389441 6.452567 3.715217 47 1 0 -2.156652 6.498608 3.621123 48 1 0 -1.184031 7.378470 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832621 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378398 3.427799 5.617152 3.005364 0.000000 6 N 6.183104 4.702406 5.768836 3.121386 1.348293 7 N 7.488881 4.539809 5.745833 4.797318 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514984 9 N 9.329649 12.577002 13.252696 9.030321 10.427718 10 C 7.350842 5.169967 5.811395 4.230300 2.075077 11 C 6.306606 3.318798 5.600057 4.118765 1.344191 12 C 3.965622 2.910617 5.887941 2.415635 1.440378 13 C 3.993352 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790598 2.436244 3.824204 15 C 3.753799 3.991426 5.469354 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230958 9.481423 5.005262 5.942886 18 C 2.538949 6.268494 8.773736 4.115046 5.456180 19 C 8.173506 11.465313 12.342624 8.000898 9.421275 20 C 3.976221 7.543758 9.507661 4.791884 6.230386 21 C 4.690739 8.615589 10.867723 6.118982 7.231754 22 C 6.061743 9.834935 11.684899 6.998924 8.170394 23 C 6.750405 10.111262 11.286027 6.791767 8.238115 24 C 6.282663 9.220165 9.983600 5.626063 7.374910 25 C 4.970311 7.909987 9.023284 4.493863 6.325310 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341868 4.015714 4.606814 29 C 7.731747 3.612035 2.345548 4.925012 4.941823 30 C 6.820813 2.344404 3.601030 4.776970 4.388188 31 C 5.519006 1.357241 4.053578 3.666246 3.354641 32 H 8.264870 6.219505 6.217053 4.910571 3.113062 33 H 6.230786 2.672156 5.813062 4.650959 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415613 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120240 10.554790 6.062922 6.844359 37 H 4.413351 8.617865 11.381193 6.625766 7.456152 38 H 6.757349 10.686956 12.732234 8.021275 9.016816 39 H 7.105367 9.668367 9.838991 5.800367 7.710021 40 H 4.910259 7.307758 8.011653 3.629811 5.812847 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901734 43 H 7.252857 2.556210 4.497958 5.741225 5.043751 44 H 3.699598 2.319880 6.397017 3.345311 2.052568 45 H 3.617274 3.891601 6.706826 2.576925 2.053897 46 H 4.227872 4.804233 5.416291 2.555833 5.204302 47 H 3.541580 4.577813 6.406882 3.897639 5.934005 48 H 4.647254 3.726997 4.682562 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676390 0.000000 9 N 9.783040 11.997331 7.608335 0.000000 10 C 1.318605 1.356241 6.131518 10.833413 0.000000 11 C 2.202429 1.316531 5.757197 11.721580 2.080961 12 C 2.436013 3.585712 3.288432 9.918951 3.463417 13 C 3.210065 4.413989 2.959541 9.974466 4.227990 14 C 4.647665 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135373 10.288295 6.730760 16 C 4.958174 6.459730 1.300751 8.866554 6.177224 17 C 6.433825 8.090414 2.300817 7.744261 7.690913 18 C 5.710563 7.604180 1.376173 6.844784 7.016959 19 C 8.855318 11.078875 6.466605 1.158954 9.960703 20 C 6.186068 8.270716 2.455428 5.378699 7.481507 21 C 7.164346 9.210737 3.726572 4.819529 8.417015 22 C 7.911243 10.037649 4.865501 3.500823 9.117634 23 C 7.799648 10.017826 5.071411 2.586639 8.976883 24 C 6.909422 9.159904 4.230099 3.503390 8.103369 25 C 6.047775 8.252157 2.851320 4.822609 7.313997 26 C 3.657750 4.167874 4.416634 11.330330 4.285458 27 C 4.038101 4.526792 5.178831 11.552571 4.491595 28 C 5.010356 4.954128 6.520975 12.879340 5.160719 29 C 5.603935 5.081530 7.184860 13.934205 5.624057 30 C 5.332536 4.753862 6.661158 13.758783 5.454145 31 C 4.410861 4.285668 5.338140 12.518365 4.806619 32 H 2.093596 2.144069 6.857742 10.847332 1.077169 33 H 3.225082 2.145468 6.092311 12.480966 3.138945 34 H 3.454155 5.367750 1.993141 8.157963 4.693506 35 H 5.072979 5.879990 3.315347 10.917316 6.017469 36 H 7.319827 8.950326 3.339854 7.701901 8.556277 37 H 7.536404 9.447072 4.069756 5.620791 8.769186 38 H 8.765114 10.843075 5.823334 3.479609 9.938007 39 H 7.111889 9.369839 4.865103 3.484919 8.239588 40 H 5.537845 7.720499 2.495071 5.635459 6.796499 41 H 3.975171 4.881313 4.934006 10.780681 4.541432 42 H 6.516893 5.768603 8.253555 14.943452 6.392982 43 H 6.087976 5.234864 7.413553 14.645070 6.117997 44 H 3.279277 3.905402 3.766911 10.645130 4.105478 45 H 2.600897 4.193050 2.688225 8.939099 3.801600 46 H 5.621118 7.058345 2.928414 9.534932 6.702697 47 H 6.657407 7.844355 3.442931 10.479379 7.722573 48 H 5.897776 6.796855 4.135514 11.231558 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505241 1.499285 2.477731 17 C 7.059149 4.642810 4.775067 3.904006 4.685372 18 C 6.701572 4.261750 4.243117 3.657463 4.328554 19 C 10.729680 8.843155 8.893763 8.885359 9.193349 20 C 7.539974 5.241858 5.256239 4.914148 5.440374 21 C 8.506252 6.291199 6.504406 6.129363 6.731578 22 C 9.463013 7.367328 7.566657 7.320513 7.834362 23 C 9.560944 7.552870 7.595345 7.511085 7.870372 24 C 8.713069 6.706180 6.560969 6.562507 6.804661 25 C 7.668920 5.507070 5.307315 5.204432 5.503993 26 C 3.275490 2.527000 1.516899 2.515761 3.005635 27 C 3.988709 3.631446 2.524608 3.556885 3.573078 28 C 4.572006 4.768037 3.792937 4.697691 4.577416 29 C 4.599148 5.104596 4.333169 5.071151 5.083534 30 C 3.985558 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664426 2.621649 1.920091 2.500077 3.033644 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928160 5.584978 5.825533 4.937372 5.690484 37 H 8.663914 6.452969 6.799761 6.301021 7.018444 38 H 10.278350 8.231741 8.528917 8.252388 8.813452 39 H 9.030825 7.163046 6.898084 7.032288 7.137681 40 H 7.144257 5.017036 4.583711 4.572023 4.725216 41 H 4.483899 3.885449 2.719273 3.784178 3.663077 42 H 5.422490 6.151550 5.412470 6.114834 6.040430 43 H 4.452458 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767312 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709270 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727608 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560148 7.378069 28 C 6.074134 8.471121 7.884684 11.904876 8.754093 29 C 6.521385 8.909121 8.511748 12.921324 9.526840 30 C 5.825329 8.127924 7.909869 12.698408 9.050877 31 C 4.495995 6.775063 6.558801 11.439570 7.717104 32 H 7.044163 8.467639 7.696362 10.057659 7.993664 33 H 5.482359 7.202601 7.028127 11.452190 8.019006 34 H 2.496700 4.242053 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724501 2.720693 4.572131 2.154555 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158583 5.872344 4.619220 2.667326 3.396753 40 H 3.755211 4.025693 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830541 6.939753 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468628 8.673089 8.597226 13.567634 9.808978 44 H 3.048889 4.665096 4.601946 9.545453 5.747022 45 H 2.623879 3.921959 3.447464 7.860588 4.309535 46 H 2.745580 4.788901 4.146483 8.476567 5.019920 47 H 2.700007 4.528853 4.396402 9.376455 5.559552 48 H 3.427346 5.715001 5.377457 10.154005 6.477989 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012762 9.055331 9.014342 7.910077 6.698308 27 C 8.711414 9.628086 9.391616 8.171444 7.077122 28 C 10.088297 11.009966 10.756329 9.517863 8.443367 29 C 10.818249 11.836986 11.712194 10.533803 9.381859 30 C 10.271377 11.383818 11.419651 10.339558 9.106190 31 C 8.914011 10.045507 10.136035 9.105286 7.844631 32 H 8.885797 9.449491 9.195017 8.331473 7.694863 33 H 8.971354 10.023928 10.224411 9.401969 8.275202 34 H 5.160339 6.037527 5.860443 4.727915 3.549580 35 H 6.797827 8.060856 8.379135 7.515107 6.143219 36 H 2.914582 4.237210 5.264648 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296109 9.100721 8.731260 7.454520 6.457865 42 H 11.893286 12.903478 12.753144 11.555301 10.422637 43 H 10.977756 12.140527 12.261851 11.232156 9.968879 44 H 6.694124 7.868454 8.214050 7.466104 6.219131 45 H 5.285853 6.338279 6.570774 5.815860 4.650933 46 H 6.373846 7.347606 7.216186 6.057987 4.837730 47 H 6.757792 7.899577 8.039797 7.069626 5.768703 48 H 7.786299 8.873259 8.855646 7.735891 6.465811 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330416 6.324694 33 H 3.350750 4.241775 4.665110 4.385986 3.517369 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262395 9.532875 9.935543 9.105919 37 H 8.310905 9.147155 10.505847 11.119998 10.450213 38 H 10.030569 10.650318 12.032885 12.827328 12.325719 39 H 8.136512 8.216124 9.515021 10.625665 10.571221 40 H 5.880868 6.139371 7.486958 8.480747 8.301545 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359574 3.615952 4.721689 5.487574 5.324604 47 H 3.997810 4.616202 5.527937 5.915381 5.449041 48 H 2.664454 3.042317 3.799659 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335167 5.210199 0.000000 35 H 2.797451 7.017052 4.408719 3.506187 0.000000 36 H 7.756709 9.312468 8.044094 5.277439 5.197339 37 H 9.075147 9.309760 9.028957 5.700646 6.818895 38 H 10.973157 10.250772 10.820454 7.063403 8.932381 39 H 9.408855 8.362989 9.784421 4.992160 8.045144 40 H 7.096878 7.194355 7.758616 2.737993 5.590533 41 H 3.357738 5.078010 4.935927 3.150639 4.414765 42 H 3.376615 7.020071 5.159066 6.903257 5.942121 43 H 2.128750 7.008733 3.760242 6.533407 4.522528 44 H 2.962871 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666075 3.717797 2.380894 3.252349 46 H 4.351819 7.433071 6.367171 2.574652 3.053682 47 H 4.501207 8.585472 6.689742 3.864959 2.512794 48 H 3.200030 7.614892 5.754170 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294777 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843674 10.146946 7.394903 5.468655 42 H 10.990614 12.198381 13.898501 11.608724 9.502238 43 H 9.597977 11.071206 13.048293 11.517977 9.210528 44 H 5.527590 6.687968 8.667976 8.014729 5.811952 45 H 4.821157 5.458641 7.180073 6.351147 4.310391 46 H 5.805922 6.817173 8.371366 6.278906 3.955879 47 H 5.431205 6.953960 8.829565 7.477538 5.104149 48 H 6.719110 8.079163 9.864363 7.988260 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380068 6.439971 6.187654 4.649092 4.322116 47 H 4.729277 6.819614 6.074926 4.773343 4.901182 48 H 3.322472 5.107264 4.707025 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676322189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278035929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000018 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2390 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2554 455. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 0.000001382 -0.000000054 2 9 0.000001313 0.000001705 0.000000629 3 9 0.000000383 0.000000329 0.000000165 4 8 -0.000000081 -0.000000198 -0.000000053 5 7 0.000001580 -0.000000386 0.000000805 6 7 0.000001189 -0.000000971 0.000000466 7 7 0.000002651 -0.000000601 0.000001127 8 7 -0.000000720 0.000000262 -0.000000460 9 7 -0.000002542 -0.000003237 -0.000001258 10 6 0.000001870 -0.000001255 0.000000961 11 6 0.000002021 -0.000000210 0.000001028 12 6 0.000000983 0.000000239 0.000000455 13 6 0.000000263 0.000000447 0.000000129 14 6 -0.000000146 0.000001084 -0.000000080 15 6 -0.000000734 0.000001373 -0.000000334 16 6 -0.000000062 0.000000727 -0.000000028 17 6 -0.000000794 0.000000693 -0.000000247 18 6 -0.000000772 0.000000133 -0.000000559 19 6 -0.000001763 -0.000003044 -0.000000651 20 6 -0.000001121 -0.000000723 -0.000000435 21 6 -0.000001224 -0.000000889 -0.000000519 22 6 -0.000001666 -0.000001532 -0.000000692 23 6 -0.000001888 -0.000001998 -0.000000896 24 6 -0.000001653 -0.000001853 -0.000000900 25 6 -0.000001457 -0.000001110 -0.000000782 26 6 0.000000619 0.000000704 0.000000347 27 6 0.000000400 0.000000383 0.000000123 28 6 0.000000576 0.000000670 0.000000347 29 6 0.000001109 0.000001280 0.000000475 30 6 0.000001333 0.000001655 0.000000557 31 6 0.000001028 0.000001395 0.000000542 32 1 0.000001969 -0.000001839 0.000000925 33 1 0.000002163 0.000000581 0.000001018 34 1 -0.000000341 -0.000000349 -0.000000145 35 1 0.000000218 0.000001632 0.000000097 36 1 -0.000000703 0.000000758 -0.000000335 37 1 -0.000000956 -0.000000555 -0.000000457 38 1 -0.000001544 -0.000001760 -0.000000687 39 1 -0.000001901 -0.000002245 -0.000000924 40 1 -0.000001369 -0.000000986 -0.000000650 41 1 -0.000000015 -0.000000086 -0.000000018 42 1 0.000001250 0.000001492 0.000000592 43 1 0.000001691 0.000002121 0.000000796 44 1 0.000001183 0.000000747 0.000000572 45 1 0.000000741 -0.000000123 0.000000335 46 1 -0.000001101 0.000000823 -0.000000519 47 1 -0.000001080 0.000001769 -0.000000509 48 1 -0.000000614 0.000001568 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000075 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= 7.28D-11 DEPred=-9.52D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00183 0.00285 0.00361 0.00690 Eigenvalues --- 0.00858 0.01140 0.01336 0.01692 0.01745 Eigenvalues --- 0.01833 0.01875 0.01937 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02235 Eigenvalues --- 0.02246 0.02256 0.02268 0.02276 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02639 0.02906 0.03752 0.04575 Eigenvalues --- 0.04973 0.05036 0.05366 0.05484 0.05589 Eigenvalues --- 0.05702 0.05986 0.06481 0.06747 0.07303 Eigenvalues --- 0.07656 0.08186 0.08378 0.09547 0.12784 Eigenvalues --- 0.14745 0.15609 0.15802 0.15924 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16027 0.16094 0.16192 0.16765 0.17209 Eigenvalues --- 0.19097 0.19565 0.20932 0.22041 0.22269 Eigenvalues --- 0.22815 0.22950 0.23033 0.23804 0.24163 Eigenvalues --- 0.24401 0.24613 0.24899 0.24989 0.25012 Eigenvalues --- 0.25625 0.25707 0.25943 0.26197 0.27566 Eigenvalues --- 0.29661 0.29795 0.30447 0.30902 0.32263 Eigenvalues --- 0.33574 0.34446 0.34802 0.34992 0.35037 Eigenvalues --- 0.35116 0.35173 0.35415 0.35856 0.35952 Eigenvalues --- 0.35991 0.36024 0.36028 0.36049 0.36201 Eigenvalues --- 0.36474 0.36480 0.36539 0.37276 0.38393 Eigenvalues --- 0.39190 0.41037 0.41811 0.42588 0.42933 Eigenvalues --- 0.43511 0.44126 0.46123 0.46251 0.47140 Eigenvalues --- 0.47275 0.47567 0.47831 0.48036 0.48337 Eigenvalues --- 0.48826 0.50169 0.50859 0.52198 0.52823 Eigenvalues --- 0.53162 0.53702 0.54903 0.56090 0.60924 Eigenvalues --- 0.64118 0.69642 1.29276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.31862925D-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: 0.22941 0.77059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 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0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 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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=-4.399824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092289 6.695092 2 9 0 -1.721945 11.017708 3.033573 3 9 0 2.311680 9.208279 -0.085587 4 8 0 1.182235 8.320714 4.471589 5 7 0 1.081379 11.279532 4.988728 6 7 0 2.355797 11.068389 5.374954 7 7 0 2.181685 13.006233 4.224084 8 7 0 -0.474762 7.323553 6.509809 9 7 0 3.565059 4.010544 12.040686 10 6 0 2.971518 12.130624 4.894055 11 6 0 0.999566 12.431912 4.301577 12 6 0 0.044969 10.310218 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247079 7.079949 3.480819 16 6 0 -1.420928 7.886516 5.817136 17 6 0 -2.169442 7.369965 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814063 4.523578 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192550 6.308618 10.084390 22 6 0 0.700497 5.696718 10.942111 23 6 0 1.887082 5.154649 10.438774 24 6 0 2.164374 5.234360 9.071830 25 6 0 1.261869 5.845933 8.221757 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217017 9.191707 1.985633 28 6 0 1.306609 9.651812 0.684946 29 6 0 0.400635 10.547857 0.149012 30 6 0 -0.631536 11.001407 0.958248 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028141 12.282161 5.038548 33 1 0 0.071166 12.800429 3.897914 34 1 0 1.026356 7.880752 5.322889 35 1 0 -2.084114 8.960744 4.117924 36 1 0 -2.727434 7.222457 8.973521 37 1 0 -1.096395 6.741454 10.489470 38 1 0 0.491443 5.641172 12.000465 39 1 0 3.081888 4.815662 8.684648 40 1 0 1.469396 5.902964 7.163664 41 1 0 1.944190 8.496024 2.372372 42 1 0 0.507746 10.883005 -0.871663 43 1 0 -1.364383 11.708314 0.598532 44 1 0 -0.909879 10.827894 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389457 6.452571 3.715212 47 1 0 -2.156668 6.498619 3.621127 48 1 0 -1.184049 7.378479 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832632 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378416 3.427799 5.617152 3.005363 0.000000 6 N 6.183120 4.702405 5.768836 3.121384 1.348293 7 N 7.488901 4.539810 5.745835 4.797317 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514979 9 N 9.329650 12.576996 13.252694 9.030318 10.427701 10 C 7.350859 5.169968 5.811396 4.230299 2.075077 11 C 6.306625 3.318799 5.600059 4.118764 1.344191 12 C 3.965638 2.910616 5.887941 2.415635 1.440378 13 C 3.993358 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753789 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942900 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465308 12.342623 8.000896 9.421260 20 C 3.976222 7.543758 9.507661 4.791884 6.230384 21 C 4.690739 8.615602 10.867734 6.118995 7.231780 22 C 6.061743 9.834944 11.684908 6.998934 8.170413 23 C 6.750406 10.111258 11.286026 6.791765 8.238103 24 C 6.282665 9.220149 9.983588 5.626047 7.374870 25 C 4.970313 7.909972 9.023272 4.493845 6.325270 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345548 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776970 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264887 6.219505 6.217053 4.910569 3.113062 33 H 6.230805 2.672157 5.813065 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120248 10.554790 6.062926 6.844376 37 H 4.413351 8.617892 11.381213 6.625791 7.456206 38 H 6.757349 10.686973 12.732249 8.021292 9.016850 39 H 7.105370 9.668341 9.838969 5.800339 7.709959 40 H 4.910262 7.307730 8.011628 3.629772 5.812778 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252864 2.556210 4.497958 5.741225 5.043751 44 H 3.699618 2.319879 6.397017 3.345311 2.052568 45 H 3.617292 3.891601 6.706826 2.576926 2.053897 46 H 4.227864 4.804231 5.416285 2.555832 5.204301 47 H 3.541564 4.577814 6.406880 3.897639 5.934004 48 H 4.647245 3.726994 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783019 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833389 0.000000 11 C 2.202429 1.316532 5.757192 11.721561 2.080961 12 C 2.436013 3.585712 3.288428 9.918940 3.463417 13 C 3.210064 4.413989 2.959539 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135378 10.288306 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177225 17 C 6.433839 8.090429 2.300817 7.744263 7.690927 18 C 5.710566 7.604184 1.376174 6.844784 7.016962 19 C 8.855300 11.078855 6.466605 1.158954 9.960682 20 C 6.186065 8.270713 2.455428 5.378699 7.481503 21 C 7.164376 9.210767 3.726575 4.819529 8.417045 22 C 7.911264 10.037670 4.865503 3.500823 9.117656 23 C 7.799634 10.017811 5.071412 2.586639 8.976867 24 C 6.909373 9.159856 4.230097 3.503391 8.103317 25 C 6.047728 8.252112 2.851317 4.822609 7.313948 26 C 3.657750 4.167874 4.416633 11.330326 4.285458 27 C 4.038100 4.526793 5.178830 11.552568 4.491595 28 C 5.010356 4.954129 6.520974 12.879337 5.160720 29 C 5.603935 5.081532 7.184860 13.934201 5.624058 30 C 5.332536 4.753864 6.661157 13.758778 5.454146 31 C 4.410860 4.285669 5.338139 12.518360 4.806620 32 H 2.093596 2.144069 6.857736 10.847305 1.077169 33 H 3.225082 2.145468 6.092308 12.480950 3.138945 34 H 3.454150 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917316 6.017469 36 H 7.319844 8.950344 3.339854 7.701905 8.556295 37 H 7.536462 9.447133 4.069762 5.620790 8.769249 38 H 8.765153 10.843116 5.823338 3.479609 9.938049 39 H 7.111812 9.369762 4.865100 3.484919 8.239505 40 H 5.537762 7.720423 2.495066 5.635459 6.796414 41 H 3.975171 4.881314 4.934005 10.780679 4.541432 42 H 6.516893 5.768605 8.253555 14.943448 6.392983 43 H 6.087976 5.234866 7.413552 14.645065 6.117998 44 H 3.279277 3.905402 3.766908 10.645119 4.105479 45 H 2.600897 4.193050 2.688219 8.939087 3.801599 46 H 5.621116 7.058343 2.928423 9.534946 6.702694 47 H 6.657406 7.844355 3.442936 10.479391 7.722572 48 H 5.897776 6.796855 4.135519 11.231570 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059164 4.642823 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243119 3.657464 4.328555 19 C 10.729664 8.843145 8.893759 8.885360 9.193359 20 C 7.539972 5.241857 5.256239 4.914149 5.440379 21 C 8.506279 6.291220 6.504419 6.129368 6.731577 22 C 9.463031 7.367343 7.566667 7.320516 7.834364 23 C 9.560932 7.552862 7.595342 7.511086 7.870380 24 C 8.713028 6.706151 6.560953 6.562506 6.804676 25 C 7.668880 5.507040 5.307298 5.204429 5.504008 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664424 2.621647 1.920090 2.500077 3.033647 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928178 5.584992 5.825539 4.937371 5.690478 37 H 8.663970 6.453012 6.799787 6.301029 7.018438 38 H 10.278386 8.231768 8.528933 8.252393 8.813450 39 H 9.030760 7.163000 6.898058 7.032284 7.137701 40 H 7.144190 5.016982 4.583678 4.572018 4.725239 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909124 8.511750 12.921321 9.526841 30 C 5.825331 8.127929 7.909870 12.698404 9.050877 31 C 4.495996 6.775068 6.558803 11.439566 7.717104 32 H 7.044164 8.467653 7.696365 10.057636 7.993660 33 H 5.482363 7.202616 7.028131 11.452176 8.019004 34 H 2.496700 4.242057 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158580 5.872348 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674450 4.583196 2.142991 41 H 4.854062 7.113355 6.283597 9.830539 6.939753 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468630 8.673094 8.597228 13.567630 9.808979 44 H 3.048892 4.665110 4.601951 9.545444 5.747022 45 H 2.623882 3.921974 3.447469 7.860577 4.309534 46 H 2.745581 4.788898 4.146487 8.476581 5.019928 47 H 2.700005 4.528842 4.396400 9.376466 5.559555 48 H 3.427346 5.714996 5.377458 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012775 9.055341 9.014340 7.910062 6.698292 27 C 8.711426 9.628096 9.391614 8.171430 7.077107 28 C 10.088308 11.009975 10.756327 9.517850 8.443354 29 C 10.818261 11.836995 11.712192 10.533790 9.381846 30 C 10.271389 11.383828 11.419649 10.339543 9.106176 31 C 8.914024 10.045516 10.136032 9.105271 7.844616 32 H 8.885829 9.449514 9.194999 8.331416 7.694810 33 H 8.971379 10.023945 10.224400 9.401933 8.275168 34 H 5.160352 6.037536 5.860441 4.727900 3.549562 35 H 6.797831 8.060859 8.379135 7.515103 6.143215 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296121 9.100731 8.731259 7.454507 6.457851 42 H 11.893298 12.903487 12.753142 11.555288 10.422624 43 H 10.977769 12.140537 12.261848 11.232141 9.968865 44 H 6.694145 7.868469 8.214043 7.466078 6.219105 45 H 5.285878 6.338295 6.570766 5.815828 4.650898 46 H 6.373847 7.347610 7.216198 6.058007 4.837751 47 H 6.757783 7.899572 8.039806 7.069648 5.768725 48 H 7.786300 8.873262 8.855655 7.735905 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768823 6.330417 6.324695 33 H 3.350751 4.241776 4.665112 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262398 9.532877 9.935546 9.105924 37 H 8.310930 9.147177 10.505869 11.120021 10.450238 38 H 10.030585 10.650334 12.032901 12.827344 12.325735 39 H 8.136487 8.216100 9.514997 10.625641 10.571196 40 H 5.880838 6.139343 7.486932 8.480721 8.301519 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527935 5.915379 5.449041 48 H 2.664453 3.042316 3.799658 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335163 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756714 9.312486 8.044111 5.277443 5.197338 37 H 9.075173 9.309825 9.029008 5.700669 6.818902 38 H 10.973174 10.250818 10.820487 7.063418 8.932385 39 H 9.408830 8.362897 9.784363 4.992135 8.045138 40 H 7.096851 7.194265 7.758557 2.737953 5.590527 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020072 5.159068 6.903257 5.942122 43 H 2.128750 7.008734 3.760244 6.533407 4.522530 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351816 7.433069 6.367170 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864961 2.512794 48 H 3.200027 7.614893 5.754170 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278103 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294785 4.942074 4.287950 0.000000 40 H 4.757103 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843695 10.146962 7.394879 5.468626 42 H 10.990617 12.198404 13.898517 11.608701 9.502214 43 H 9.597983 11.071232 13.048310 11.517953 9.210502 44 H 5.527606 6.688010 8.668001 8.014689 5.811906 45 H 4.821173 5.458690 7.180102 6.351097 4.310331 46 H 5.805917 6.817168 8.371366 6.278932 3.955910 47 H 5.431192 6.953940 8.829554 7.477570 5.104186 48 H 6.719103 8.079160 9.864363 7.988279 5.618656 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675810864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277524624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2751 2636. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000189 0.000001406 -0.000000128 2 9 0.000001345 0.000001684 0.000000606 3 9 0.000000399 0.000000328 0.000000154 4 8 -0.000000094 -0.000000198 -0.000000054 5 7 0.000001382 -0.000000183 0.000000618 6 7 0.000001426 -0.000001102 0.000000683 7 7 0.000002272 -0.000000716 0.000001131 8 7 -0.000000607 0.000000137 -0.000000264 9 7 -0.000002366 -0.000003381 -0.000001089 10 6 0.000001941 -0.000001223 0.000000894 11 6 0.000002127 -0.000000025 0.000000963 12 6 0.000000916 0.000000167 0.000000443 13 6 0.000000326 0.000000457 0.000000124 14 6 -0.000000119 0.000001111 -0.000000044 15 6 -0.000000773 0.000001336 -0.000000367 16 6 -0.000000440 0.000000897 -0.000000267 17 6 -0.000000560 0.000000659 -0.000000301 18 6 -0.000000803 0.000000015 -0.000000223 19 6 -0.000002127 -0.000002778 -0.000000987 20 6 -0.000001137 -0.000000663 -0.000000574 21 6 -0.000001185 -0.000000845 -0.000000651 22 6 -0.000001555 -0.000001534 -0.000000671 23 6 -0.000001778 -0.000002072 -0.000000865 24 6 -0.000001752 -0.000001871 -0.000000888 25 6 -0.000001493 -0.000001161 -0.000000616 26 6 0.000000565 0.000000780 0.000000256 27 6 0.000000341 0.000000403 0.000000195 28 6 0.000000595 0.000000677 0.000000299 29 6 0.000001065 0.000001306 0.000000498 30 6 0.000001307 0.000001626 0.000000659 31 6 0.000001094 0.000001342 0.000000504 32 1 0.000001990 -0.000001855 0.000000947 33 1 0.000002310 0.000000505 0.000001088 34 1 -0.000000338 -0.000000338 -0.000000152 35 1 0.000000243 0.000001607 0.000000113 36 1 -0.000000689 0.000000754 -0.000000342 37 1 -0.000000937 -0.000000490 -0.000000433 38 1 -0.000001527 -0.000001707 -0.000000694 39 1 -0.000001966 -0.000002281 -0.000000917 40 1 -0.000001385 -0.000001044 -0.000000654 41 1 -0.000000001 -0.000000085 -0.000000006 42 1 0.000001262 0.000001489 0.000000584 43 1 0.000001699 0.000002109 0.000000791 44 1 0.000001229 0.000000725 0.000000573 45 1 0.000000743 -0.000000123 0.000000370 46 1 -0.000001088 0.000000814 -0.000000517 47 1 -0.000001065 0.000001781 -0.000000509 48 1 -0.000000604 0.000001558 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001113 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 0.000000026 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= -5.46D-11 DEPred=-4.40D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00213 0.00274 0.00341 0.00686 Eigenvalues --- 0.00853 0.01140 0.01341 0.01689 0.01729 Eigenvalues --- 0.01829 0.01873 0.01936 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02277 0.02283 Eigenvalues --- 0.02300 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02638 0.02906 0.03746 0.04578 Eigenvalues --- 0.04884 0.05009 0.05365 0.05459 0.05590 Eigenvalues --- 0.05701 0.05996 0.06471 0.06733 0.07181 Eigenvalues --- 0.07556 0.08179 0.08300 0.09542 0.12781 Eigenvalues --- 0.14667 0.15543 0.15799 0.15923 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16089 0.16177 0.16745 0.17201 Eigenvalues --- 0.19083 0.19579 0.20933 0.22037 0.22187 Eigenvalues --- 0.22796 0.22894 0.23063 0.23805 0.24139 Eigenvalues --- 0.24405 0.24616 0.24883 0.24987 0.25008 Eigenvalues --- 0.25487 0.25710 0.25936 0.26194 0.27561 Eigenvalues --- 0.29581 0.29779 0.30447 0.30884 0.32256 Eigenvalues --- 0.33582 0.34455 0.34793 0.34991 0.35037 Eigenvalues --- 0.35114 0.35166 0.35411 0.35856 0.35952 Eigenvalues --- 0.35990 0.36024 0.36028 0.36046 0.36201 Eigenvalues --- 0.36472 0.36484 0.36542 0.37263 0.38407 Eigenvalues --- 0.39176 0.40985 0.41678 0.42604 0.42921 Eigenvalues --- 0.43455 0.44113 0.46131 0.46278 0.47132 Eigenvalues --- 0.47270 0.47558 0.47816 0.48041 0.48338 Eigenvalues --- 0.48829 0.50026 0.50866 0.52197 0.52824 Eigenvalues --- 0.53133 0.53698 0.54876 0.56064 0.60906 Eigenvalues --- 0.64001 0.69510 1.29191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.35416034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76985 0.23015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 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D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 -0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-3.248910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092292 6.695093 2 9 0 -1.721946 11.017706 3.033572 3 9 0 2.311683 9.208283 -0.085586 4 8 0 1.182236 8.320715 4.471589 5 7 0 1.081376 11.279533 4.988728 6 7 0 2.355795 11.068393 5.374955 7 7 0 2.181679 13.006237 4.224085 8 7 0 -0.474762 7.323551 6.509808 9 7 0 3.565056 4.010539 12.040685 10 6 0 2.971513 12.130629 4.894056 11 6 0 0.999561 12.431913 4.301578 12 6 0 0.044967 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252579 8.310137 4.388829 15 6 0 -1.247076 7.079947 3.480819 16 6 0 -1.420927 7.886515 5.817135 17 6 0 -2.169440 7.369969 8.065337 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814061 4.523574 11.322371 20 6 0 0.071304 6.388393 8.713537 21 6 0 -0.192545 6.308628 10.084391 22 6 0 0.700502 5.696727 10.942112 23 6 0 1.887081 5.154646 10.438774 24 6 0 2.164368 5.234348 9.071828 25 6 0 1.261863 5.845923 8.221755 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191708 1.985634 28 6 0 1.306611 9.651814 0.684947 29 6 0 0.400636 10.547858 0.149012 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539230 2.255861 32 1 0 4.028136 12.282167 5.038549 33 1 0 0.071161 12.800429 3.897915 34 1 0 1.026357 7.880752 5.322889 35 1 0 -2.084113 8.960741 4.117922 36 1 0 -2.727431 7.222463 8.973523 37 1 0 -1.096385 6.741472 10.489472 38 1 0 0.491451 5.641187 12.000468 39 1 0 3.081878 4.815642 8.684644 40 1 0 1.469387 5.902946 7.163661 41 1 0 1.944192 8.496026 2.372373 42 1 0 0.507748 10.883007 -0.871663 43 1 0 -1.364383 11.708313 0.598531 44 1 0 -0.909881 10.827892 5.198373 45 1 0 0.190827 9.913831 6.237838 46 1 0 -0.389453 6.452570 3.715213 47 1 0 -2.156664 6.498616 3.621125 48 1 0 -1.184045 7.378477 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378411 3.427799 5.617152 3.005363 0.000000 6 N 6.183116 4.702404 5.768835 3.121385 1.348293 7 N 7.488895 4.539809 5.745835 4.797318 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514980 9 N 9.329650 12.576997 13.252695 9.030319 10.427705 10 C 7.350855 5.169967 5.811395 4.230300 2.075077 11 C 6.306619 3.318798 5.600059 4.118765 1.344191 12 C 3.965633 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753792 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200380 7.107852 2.962344 4.296551 17 C 1.712920 6.230963 9.481424 5.005264 5.942896 18 C 2.538949 6.268496 8.773737 4.115047 5.456182 19 C 8.173507 11.465308 12.342623 8.000896 9.421263 20 C 3.976222 7.543758 9.507661 4.791884 6.230384 21 C 4.690739 8.615598 10.867731 6.118992 7.231774 22 C 6.061743 9.834942 11.684907 6.998932 8.170408 23 C 6.750406 10.111259 11.286026 6.791766 8.238106 24 C 6.282665 9.220152 9.983591 5.626050 7.374879 25 C 4.970312 7.909975 9.023275 4.493849 6.325279 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776970 4.388188 31 C 5.519011 1.357241 4.053578 3.666246 3.354640 32 H 8.264883 6.219504 6.217052 4.910570 3.113062 33 H 6.230799 2.672156 5.813066 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087182 3.347200 4.019380 36 H 2.444970 7.120245 10.554790 6.062925 6.844371 37 H 4.413351 8.617885 11.381209 6.625785 7.456193 38 H 6.757349 10.686968 12.732246 8.021288 9.016842 39 H 7.105369 9.668347 9.838975 5.800345 7.709973 40 H 4.910261 7.307737 8.011635 3.629781 5.812794 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901734 43 H 7.252862 2.556210 4.497958 5.741225 5.043750 44 H 3.699612 2.319880 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706826 2.576926 2.053897 46 H 4.227866 4.804232 5.416287 2.555832 5.204302 47 H 3.541568 4.577814 6.406881 3.897639 5.934004 48 H 4.647247 3.726995 4.682562 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783025 11.997314 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833395 0.000000 11 C 2.202429 1.316532 5.757194 11.721565 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210064 4.413990 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135377 10.288304 6.730760 16 C 4.958175 6.459732 1.300751 8.866555 6.177225 17 C 6.433836 8.090425 2.300817 7.744263 7.690924 18 C 5.710566 7.604183 1.376174 6.844784 7.016962 19 C 8.855305 11.078860 6.466605 1.158954 9.960688 20 C 6.186067 8.270714 2.455428 5.378699 7.481505 21 C 7.164369 9.210760 3.726575 4.819529 8.417039 22 C 7.911260 10.037665 4.865503 3.500823 9.117652 23 C 7.799638 10.017815 5.071412 2.586639 8.976871 24 C 6.909385 9.159868 4.230097 3.503391 8.103330 25 C 6.047739 8.252122 2.851318 4.822609 7.313960 26 C 3.657749 4.167874 4.416633 11.330327 4.285458 27 C 4.038099 4.526793 5.178831 11.552569 4.491595 28 C 5.010354 4.954129 6.520975 12.879338 5.160719 29 C 5.603934 5.081531 7.184860 13.934202 5.624057 30 C 5.332534 4.753863 6.661157 13.758779 5.454144 31 C 4.410860 4.285668 5.338139 12.518361 4.806619 32 H 2.093596 2.144069 6.857738 10.847312 1.077169 33 H 3.225082 2.145468 6.092308 12.480953 3.138945 34 H 3.454152 5.367749 1.993140 8.157961 4.693504 35 H 5.072978 5.879990 3.315347 10.917316 6.017469 36 H 7.319840 8.950339 3.339854 7.701905 8.556291 37 H 7.536449 9.447118 4.069761 5.620791 8.769235 38 H 8.765144 10.843106 5.823337 3.479609 9.938040 39 H 7.111830 9.369781 4.865101 3.484919 8.239525 40 H 5.537782 7.720441 2.495067 5.635459 6.796435 41 H 3.975170 4.881315 4.934005 10.780679 4.541432 42 H 6.516891 5.768605 8.253555 14.943449 6.392982 43 H 6.087975 5.234864 7.413552 14.645066 6.117996 44 H 3.279277 3.905402 3.766908 10.645121 4.105479 45 H 2.600897 4.193050 2.688220 8.939089 3.801600 46 H 5.621116 7.058344 2.928421 9.534943 6.702695 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897775 6.796855 4.135518 11.231568 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059160 4.642819 4.775071 3.904006 4.685368 18 C 6.701574 4.261753 4.243119 3.657464 4.328555 19 C 10.729668 8.843147 8.893760 8.885360 9.193357 20 C 7.539972 5.241857 5.256239 4.914149 5.440378 21 C 8.506272 6.291215 6.504416 6.129367 6.731578 22 C 9.463026 7.367339 7.566664 7.320516 7.834364 23 C 9.560935 7.552863 7.595342 7.511086 7.870378 24 C 8.713037 6.706157 6.560957 6.562506 6.804673 25 C 7.668889 5.507046 5.307302 5.204430 5.504005 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573077 28 C 4.572008 4.768037 3.792937 4.697691 4.577414 29 C 4.599150 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664425 2.621647 1.920090 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928172 5.584987 5.825537 4.937371 5.690480 37 H 8.663956 6.453001 6.799781 6.301027 7.018439 38 H 10.278377 8.231761 8.528929 8.252392 8.813451 39 H 9.030775 7.163010 6.898064 7.032285 7.137697 40 H 7.144205 5.016994 4.583685 4.572019 4.725233 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151550 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709271 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427687 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276220 6.743219 27 C 4.831428 7.193721 6.540890 10.560146 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909123 8.511749 12.921322 9.526841 30 C 5.825330 8.127927 7.909870 12.698405 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044164 8.467650 7.696365 10.057642 7.993661 33 H 5.482362 7.202611 7.028129 11.452178 8.019004 34 H 2.496700 4.242056 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724497 2.720694 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619221 2.667327 3.396753 40 H 3.755209 4.025697 2.674450 4.583196 2.142991 41 H 4.854062 7.113355 6.283598 9.830540 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595663 43 H 6.468629 8.673092 8.597227 13.567630 9.808978 44 H 3.048891 4.665105 4.601949 9.545445 5.747021 45 H 2.623881 3.921970 3.447467 7.860579 4.309534 46 H 2.745581 4.788899 4.146486 8.476578 5.019926 47 H 2.700006 4.528845 4.396401 9.376464 5.559555 48 H 3.427346 5.714997 5.377458 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012772 9.055339 9.014340 7.910065 6.698296 27 C 8.711423 9.628093 9.391614 8.171433 7.077111 28 C 10.088306 11.009973 10.756328 9.517853 8.443357 29 C 10.818258 11.836993 11.712192 10.533793 9.381849 30 C 10.271386 11.383825 11.419649 10.339546 9.106179 31 C 8.914021 10.045514 10.136032 9.105274 7.844619 32 H 8.885823 9.449510 9.195004 8.331430 7.694824 33 H 8.971372 10.023940 10.224402 9.401941 8.275175 34 H 5.160349 6.037534 5.860441 4.727904 3.549566 35 H 6.797830 8.060858 8.379135 7.515104 6.143216 36 H 2.914579 4.237209 5.264650 5.281284 4.286547 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100729 8.731260 7.454510 6.457855 42 H 11.893295 12.903485 12.753142 11.555291 10.422627 43 H 10.977766 12.140534 12.261848 11.232144 9.968868 44 H 6.694139 7.868464 8.214043 7.466083 6.219110 45 H 5.285871 6.338291 6.570767 5.815834 4.650906 46 H 6.373847 7.347610 7.216196 6.058002 4.837746 47 H 6.757786 7.899574 8.039804 7.069643 5.768720 48 H 7.786300 8.873262 8.855653 7.735902 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174322 5.768822 6.330415 6.324693 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310924 9.147172 10.505864 11.120016 10.450232 38 H 10.030581 10.650330 12.032897 12.827340 12.325731 39 H 8.136493 8.216106 9.515003 10.625647 10.571202 40 H 5.880845 6.139350 7.486938 8.480728 8.301525 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615948 4.721685 5.487570 5.324601 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335165 5.210199 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756712 9.312482 8.044105 5.277442 5.197338 37 H 9.075167 9.309811 9.028995 5.700664 6.818901 38 H 10.973169 10.250808 10.820478 7.063415 8.932384 39 H 9.408836 8.362919 9.784377 4.992140 8.045139 40 H 7.096857 7.194287 7.758570 2.737962 5.590528 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020070 5.159068 6.903257 5.942122 43 H 2.128750 7.008732 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252349 46 H 4.351817 7.433070 6.367171 2.574655 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512794 48 H 3.200028 7.614892 5.754171 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278106 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942075 4.287950 0.000000 40 H 4.757101 4.283378 4.941617 2.468956 0.000000 41 H 8.186648 8.843690 10.146958 7.394885 5.468633 42 H 10.990616 12.198399 13.898513 11.608706 9.502220 43 H 9.597980 11.071225 13.048306 11.517958 9.210508 44 H 5.527600 6.687999 8.667994 8.014697 5.811916 45 H 4.821168 5.458678 7.180095 6.351108 4.310344 46 H 5.805919 6.817169 8.371366 6.278926 3.955903 47 H 5.431196 6.953945 8.829557 7.477562 5.104178 48 H 6.719105 8.079161 9.864363 7.988275 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380065 6.439967 6.187651 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676166444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277880192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000004 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1389 187. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000249 0.000001407 -0.000000115 2 9 0.000001318 0.000001701 0.000000625 3 9 0.000000365 0.000000337 0.000000177 4 8 -0.000000110 -0.000000206 -0.000000046 5 7 0.000001491 -0.000000290 0.000000682 6 7 0.000001334 -0.000001032 0.000000636 7 7 0.000002389 -0.000000652 0.000001101 8 7 -0.000000643 0.000000188 -0.000000319 9 7 -0.000002391 -0.000003359 -0.000001111 10 6 0.000001909 -0.000001292 0.000000925 11 6 0.000002052 -0.000000069 0.000000996 12 6 0.000000950 0.000000212 0.000000455 13 6 0.000000326 0.000000451 0.000000156 14 6 -0.000000112 0.000001100 -0.000000050 15 6 -0.000000759 0.000001333 -0.000000365 16 6 -0.000000301 0.000000829 -0.000000129 17 6 -0.000000633 0.000000679 -0.000000291 18 6 -0.000000796 0.000000068 -0.000000416 19 6 -0.000002279 -0.000002677 -0.000001138 20 6 -0.000001128 -0.000000676 -0.000000541 21 6 -0.000001160 -0.000000906 -0.000000489 22 6 -0.000001392 -0.000001626 -0.000000742 23 6 -0.000001761 -0.000002084 -0.000000810 24 6 -0.000001757 -0.000001877 -0.000000678 25 6 -0.000001369 -0.000001202 -0.000000658 26 6 0.000000603 0.000000730 0.000000284 27 6 0.000000366 0.000000396 0.000000159 28 6 0.000000601 0.000000679 0.000000289 29 6 0.000001088 0.000001285 0.000000503 30 6 0.000001325 0.000001639 0.000000603 31 6 0.000001069 0.000001360 0.000000503 32 1 0.000001997 -0.000001848 0.000000941 33 1 0.000002259 0.000000536 0.000001061 34 1 -0.000000343 -0.000000327 -0.000000166 35 1 0.000000232 0.000001620 0.000000103 36 1 -0.000000704 0.000000743 -0.000000320 37 1 -0.000000972 -0.000000501 -0.000000449 38 1 -0.000001548 -0.000001718 -0.000000758 39 1 -0.000001997 -0.000002234 -0.000000921 40 1 -0.000001391 -0.000001015 -0.000000657 41 1 -0.000000014 -0.000000079 -0.000000007 42 1 0.000001258 0.000001488 0.000000592 43 1 0.000001694 0.000002116 0.000000792 44 1 0.000001219 0.000000729 0.000000574 45 1 0.000000736 -0.000000115 0.000000337 46 1 -0.000001097 0.000000822 -0.000000518 47 1 -0.000001071 0.000001777 -0.000000509 48 1 -0.000000604 0.000001560 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003359 RMS 0.000001113 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 0.000000025 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= 6.91D-11 DEPred=-3.25D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00177 0.00279 0.00352 0.00688 Eigenvalues --- 0.00856 0.01139 0.01334 0.01692 0.01735 Eigenvalues --- 0.01832 0.01873 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02276 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02639 0.02907 0.03749 0.04577 Eigenvalues --- 0.04927 0.05016 0.05366 0.05468 0.05588 Eigenvalues --- 0.05702 0.05990 0.06473 0.06739 0.07281 Eigenvalues --- 0.07619 0.08180 0.08346 0.09544 0.12784 Eigenvalues --- 0.14681 0.15594 0.15805 0.15923 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16089 0.16185 0.16761 0.17219 Eigenvalues --- 0.19094 0.19560 0.20904 0.22040 0.22230 Eigenvalues --- 0.22816 0.22907 0.23049 0.23798 0.24142 Eigenvalues --- 0.24404 0.24614 0.24895 0.24989 0.25012 Eigenvalues --- 0.25561 0.25715 0.25937 0.26206 0.27562 Eigenvalues --- 0.29627 0.29781 0.30441 0.30893 0.32258 Eigenvalues --- 0.33565 0.34430 0.34801 0.34989 0.35037 Eigenvalues --- 0.35116 0.35165 0.35413 0.35856 0.35952 Eigenvalues --- 0.35991 0.36024 0.36030 0.36045 0.36201 Eigenvalues --- 0.36474 0.36481 0.36540 0.37272 0.38340 Eigenvalues --- 0.39179 0.41005 0.41632 0.42560 0.42929 Eigenvalues --- 0.43491 0.44134 0.46134 0.46296 0.47132 Eigenvalues --- 0.47274 0.47553 0.47820 0.48039 0.48337 Eigenvalues --- 0.48830 0.50081 0.50861 0.52200 0.52820 Eigenvalues --- 0.53150 0.53698 0.54888 0.56077 0.60912 Eigenvalues --- 0.64040 0.69492 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.01475562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66444892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.736577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900735 8.092274 6.695089 2 9 0 -1.721938 11.017719 3.033579 3 9 0 2.311665 9.208266 -0.085594 4 8 0 1.182230 8.320706 4.471584 5 7 0 1.081393 11.279524 4.988725 6 7 0 2.355811 11.068372 5.374945 7 7 0 2.181706 13.006221 4.224081 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565069 4.010571 12.040692 10 6 0 2.971536 12.130605 4.894047 11 6 0 0.999583 12.431906 4.301578 12 6 0 0.044977 10.310216 5.235654 13 6 0 0.064275 9.133270 4.230943 14 6 0 -1.252585 8.310144 4.388833 15 6 0 -1.247095 7.079957 3.480818 16 6 0 -1.420932 7.886518 5.817138 17 6 0 -2.169451 7.369949 8.065332 18 6 0 -0.874240 7.027263 7.792965 19 6 0 2.814070 4.523598 11.322377 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192574 6.308579 10.084385 22 6 0 0.700476 5.696685 10.942107 23 6 0 1.887086 5.154663 10.438778 24 6 0 2.164399 5.234413 9.071841 25 6 0 1.261890 5.845980 8.221766 26 6 0 0.183828 9.635114 2.804464 27 6 0 1.217009 9.191700 1.985630 28 6 0 1.306600 9.651805 0.684942 29 6 0 0.400630 10.547856 0.149011 30 6 0 -0.631536 11.001412 0.958251 31 6 0 -0.717788 10.539236 2.255864 32 1 0 4.028161 12.282135 5.038535 33 1 0 0.071184 12.800430 3.897920 34 1 0 1.026352 7.880748 5.322887 35 1 0 -2.084116 8.960755 4.117932 36 1 0 -2.727445 7.222435 8.973515 37 1 0 -1.096439 6.741376 10.489460 38 1 0 0.491405 5.641107 12.000456 39 1 0 3.081931 4.815752 8.684664 40 1 0 1.469435 5.903041 7.163679 41 1 0 1.944179 8.496012 2.372366 42 1 0 0.507740 10.883004 -0.871664 43 1 0 -1.364379 11.708324 0.598537 44 1 0 -0.909867 10.827898 5.198377 45 1 0 0.190837 9.913828 6.237838 46 1 0 -0.389473 6.452575 3.715204 47 1 0 -2.156685 6.498630 3.621130 48 1 0 -1.184071 7.378490 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832644 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654756 4.216151 4.778207 0.000000 5 N 5.378437 3.427798 5.617152 3.005363 0.000000 6 N 6.183140 4.702403 5.768833 3.121382 1.348293 7 N 7.488922 4.539809 5.745838 4.797318 2.185601 8 N 2.551584 5.223644 7.403763 2.809680 4.514973 9 N 9.329651 12.576989 13.252694 9.030315 10.427683 10 C 7.350880 5.169966 5.811396 4.230298 2.075077 11 C 6.306647 3.318799 5.600062 4.118766 1.344191 12 C 3.965657 2.910616 5.887941 2.415636 1.440378 13 C 3.993366 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436243 3.824204 15 C 3.753777 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296555 17 C 1.712920 6.230973 9.481425 5.005270 5.942917 18 C 2.538949 6.268500 8.773738 4.115050 5.456188 19 C 8.173508 11.465301 12.342623 8.000893 9.421244 20 C 3.976222 7.543758 9.507662 4.791885 6.230382 21 C 4.690739 8.615615 10.867745 6.119009 7.231807 22 C 6.061743 9.834953 11.684919 6.998945 8.170430 23 C 6.750407 10.111254 11.286026 6.791764 8.238091 24 C 6.282667 9.220133 9.983577 5.626031 7.374829 25 C 4.970315 7.909956 9.023261 4.493827 6.325230 26 C 5.199216 2.365593 3.614185 2.346011 2.877621 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606814 29 C 7.731755 3.612035 2.345549 4.925011 4.941823 30 C 6.820825 2.344404 3.601030 4.776969 4.388188 31 C 5.519021 1.357241 4.053578 3.666246 3.354640 32 H 8.264908 6.219504 6.217051 4.910568 3.113062 33 H 6.230826 2.672158 5.813070 4.650962 2.126861 34 H 4.165296 4.757585 5.715418 0.970864 3.415606 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444969 7.120257 10.554791 6.062931 6.844396 37 H 4.413350 8.617918 11.381234 6.625816 7.456260 38 H 6.757348 10.686989 12.732266 8.021309 9.016884 39 H 7.105372 9.668315 9.838949 5.800311 7.709894 40 H 4.910265 7.307703 8.011606 3.629733 5.812707 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901735 43 H 7.252872 2.556211 4.497958 5.741225 5.043751 44 H 3.699641 2.319879 6.397017 3.345311 2.052568 45 H 3.617314 3.891601 6.706827 2.576926 2.053897 46 H 4.227855 4.804229 5.416277 2.555831 5.204300 47 H 3.541544 4.577815 6.406878 3.897638 5.934004 48 H 4.647233 3.726991 4.682562 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676379 0.000000 9 N 9.782998 11.997284 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833364 0.000000 11 C 2.202429 1.316532 5.757187 11.721540 2.080961 12 C 2.436013 3.585712 3.288423 9.918927 3.463417 13 C 3.210063 4.413990 2.959537 9.974457 4.227989 14 C 4.647662 5.820192 2.465139 10.012346 5.717898 15 C 5.698782 6.886924 3.135386 10.288318 6.730759 16 C 4.958177 6.459735 1.300751 8.866555 6.177228 17 C 6.433857 8.090447 2.300816 7.744264 7.690945 18 C 5.710571 7.604188 1.376174 6.844785 7.016967 19 C 8.855282 11.078834 6.466606 1.158954 9.960661 20 C 6.186063 8.270710 2.455428 5.378700 7.481501 21 C 7.164407 9.210796 3.726578 4.819529 8.417077 22 C 7.911286 10.037690 4.865505 3.500823 9.117679 23 C 7.799620 10.017795 5.071412 2.586639 8.976851 24 C 6.909324 9.159807 4.230095 3.503390 8.103265 25 C 6.047680 8.252066 2.851315 4.822609 7.313899 26 C 3.657747 4.167875 4.416631 11.330322 4.285458 27 C 4.038098 4.526795 5.178830 11.552566 4.491594 28 C 5.010353 4.954131 6.520974 12.879335 5.160719 29 C 5.603933 5.081533 7.184859 13.934198 5.624057 30 C 5.332533 4.753865 6.661156 13.758773 5.454144 31 C 4.410858 4.285669 5.338137 12.518355 4.806618 32 H 2.093596 2.144069 6.857730 10.847278 1.077169 33 H 3.225081 2.145468 6.092303 12.480930 3.138945 34 H 3.454145 5.367745 1.993139 8.157958 4.693498 35 H 5.072977 5.879991 3.315346 10.917315 6.017468 36 H 7.319865 8.950366 3.339854 7.701908 8.556318 37 H 7.536523 9.447194 4.069768 5.620789 8.769313 38 H 8.765194 10.843156 5.823341 3.479608 9.938093 39 H 7.111734 9.369685 4.865097 3.484920 8.239420 40 H 5.537679 7.720345 2.495060 5.635458 6.796330 41 H 3.975169 4.881317 4.934004 10.780678 4.541432 42 H 6.516890 5.768607 8.253554 14.943445 6.392982 43 H 6.087974 5.234866 7.413551 14.645060 6.117997 44 H 3.279277 3.905402 3.766903 10.645106 4.105479 45 H 2.600898 4.193050 2.688212 8.939072 3.801600 46 H 5.621113 7.058342 2.928434 9.534964 6.702692 47 H 6.657405 7.844356 3.442942 10.479405 7.722571 48 H 5.897775 6.796856 4.135526 11.231585 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059181 4.642837 4.775078 3.904005 4.685361 18 C 6.701580 4.261758 4.243122 3.657465 4.328557 19 C 10.729646 8.843133 8.893755 8.885361 9.193371 20 C 7.539969 5.241856 5.256239 4.914151 5.440385 21 C 8.506306 6.291241 6.504432 6.129372 6.731577 22 C 9.463049 7.367357 7.566676 7.320520 7.834367 23 C 9.560918 7.552853 7.595339 7.511088 7.870391 24 C 8.712985 6.706120 6.560937 6.562505 6.804694 25 C 7.668840 5.507008 5.307281 5.204428 5.504025 26 C 3.275493 2.526999 1.516899 2.515761 3.005632 27 C 3.988713 3.631446 2.524607 3.556884 3.573074 28 C 4.572010 4.768037 3.792937 4.697690 4.577410 29 C 4.599152 5.104596 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703197 31 C 3.273609 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826905 3.682257 4.707019 5.885206 34 H 4.664421 2.621644 1.920090 2.500078 3.033652 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928198 5.585008 5.825545 4.937371 5.690470 37 H 8.664025 6.453055 6.799812 6.301037 7.018432 38 H 10.278420 8.231793 8.528950 8.252398 8.813450 39 H 9.030694 7.162953 6.898032 7.032281 7.137724 40 H 7.144121 5.016926 4.583644 4.572014 4.725265 41 H 4.483903 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151551 5.412470 6.114833 6.040424 43 H 4.452460 5.044189 4.676144 5.091803 5.453722 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207093 46 H 6.166499 4.169161 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276216 6.743219 27 C 4.831427 7.193725 6.540892 10.560143 7.378070 28 C 6.074134 8.471125 7.884686 11.904872 8.754094 29 C 6.521386 8.909127 8.511751 12.921319 9.526841 30 C 5.825332 8.127933 7.909872 12.698400 9.050877 31 C 4.495998 6.775074 6.558805 11.439562 7.717105 32 H 7.044166 8.467671 7.696370 10.057613 7.993657 33 H 5.482366 7.202631 7.028134 11.452158 8.019001 34 H 2.496701 4.242061 3.231405 7.103540 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055121 4.635665 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674451 4.583195 2.142991 41 H 4.854061 7.113356 6.283599 9.830538 6.939755 42 H 7.578838 9.968892 9.583967 13.944742 10.595664 43 H 6.468631 8.673100 8.597230 13.567625 9.808979 44 H 3.048896 4.665125 4.601955 9.545432 5.747020 45 H 2.623885 3.921991 3.447473 7.860564 4.309532 46 H 2.745583 4.788895 4.146493 8.476598 5.019938 47 H 2.700003 4.528829 4.396399 9.376478 5.559559 48 H 3.427346 5.714990 5.377461 10.154029 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012787 9.055351 9.014338 7.910047 6.698277 27 C 8.711438 9.628106 9.391613 8.171417 7.077094 28 C 10.088320 11.009985 10.756327 9.517838 8.443342 29 C 10.818273 11.837005 11.712190 10.533777 9.381833 30 C 10.271401 11.383837 11.419646 10.339529 9.106162 31 C 8.914037 10.045526 10.136029 9.105256 7.844601 32 H 8.885864 9.449539 9.194982 8.331360 7.694758 33 H 8.971402 10.023960 10.224387 9.401895 8.275132 34 H 5.160365 6.037546 5.860439 4.727885 3.549544 35 H 6.797834 8.060861 8.379134 7.515100 6.143211 36 H 2.914574 4.237206 5.264654 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296133 9.100741 8.731259 7.454495 6.457838 42 H 11.893310 12.903497 12.753141 11.555276 10.422612 43 H 10.977781 12.140546 12.261845 11.232127 9.968851 44 H 6.694164 7.868481 8.214034 7.466051 6.219077 45 H 5.285901 6.338310 6.570755 5.815793 4.650862 46 H 6.373851 7.347617 7.216214 6.058031 4.837775 47 H 6.757774 7.899568 8.039816 7.069671 5.768748 48 H 7.786302 8.873267 8.855667 7.735923 6.465842 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174321 5.768821 6.330415 6.324693 33 H 3.350755 4.241781 4.665117 4.385994 3.517376 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032102 36 H 7.235586 8.262400 9.532879 9.935549 9.105929 37 H 8.310954 9.147199 10.505891 11.120044 10.450262 38 H 10.030602 10.650350 12.032917 12.827361 12.325752 39 H 8.136462 8.216077 9.514975 10.625619 10.571172 40 H 5.880809 6.139315 7.486907 8.480697 8.301493 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359565 3.615939 4.721676 5.487561 5.324593 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417715 5.335159 5.210197 0.000000 35 H 2.797454 7.017051 4.408722 3.506187 0.000000 36 H 7.756721 9.312510 8.044129 5.277448 5.197337 37 H 9.075198 9.309893 9.029058 5.700692 6.818909 38 H 10.973190 10.250865 10.820517 7.063434 8.932389 39 H 9.408805 8.362804 9.784304 4.992109 8.045132 40 H 7.096823 7.194175 7.758497 2.737913 5.590521 41 H 3.357738 5.078008 4.935934 3.150640 4.414765 42 H 3.376615 7.020070 5.159073 6.903257 5.942123 43 H 2.128750 7.008732 3.760248 6.533407 4.522531 44 H 2.962870 5.150192 2.558229 3.528475 2.456103 45 H 4.131931 4.666075 3.717796 2.380890 3.252347 46 H 4.351811 7.433066 6.367170 2.574662 3.053682 47 H 4.501208 8.585469 6.689746 3.864964 2.512795 48 H 3.200025 7.614893 5.754171 3.670517 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843717 10.146978 7.394857 5.468598 42 H 10.990620 12.198427 13.898534 11.608679 9.502191 43 H 9.597989 11.071256 13.048326 11.517928 9.210477 44 H 5.527623 6.688051 8.668025 8.014646 5.811859 45 H 4.821192 5.458738 7.180130 6.351045 4.310268 46 H 5.805913 6.817166 8.371370 6.278963 3.955946 47 H 5.431177 6.953920 8.829543 7.477603 5.104225 48 H 6.719096 8.079157 9.864365 7.988302 5.618680 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380056 6.439957 6.187645 4.649092 4.322119 47 H 4.729274 6.819612 6.074926 4.773345 4.901183 48 H 3.322476 5.107258 4.707018 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674998752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276712543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000015 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2398 1192. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3384 1024. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000167 0.000001425 -0.000000083 2 9 0.000001328 0.000001687 0.000000628 3 9 0.000000361 0.000000343 0.000000178 4 8 -0.000000084 -0.000000208 -0.000000018 5 7 0.000001366 -0.000000308 0.000000686 6 7 0.000001391 -0.000001006 0.000000758 7 7 0.000002363 -0.000000679 0.000001232 8 7 -0.000000611 0.000000173 -0.000000348 9 7 -0.000002428 -0.000003352 -0.000001141 10 6 0.000001922 -0.000001246 0.000000729 11 6 0.000002106 -0.000000078 0.000000943 12 6 0.000000972 0.000000184 0.000000411 13 6 0.000000297 0.000000507 0.000000170 14 6 -0.000000051 0.000001132 -0.000000055 15 6 -0.000000779 0.000001324 -0.000000345 16 6 -0.000000449 0.000000809 -0.000000180 17 6 -0.000000651 0.000000682 -0.000000295 18 6 -0.000000841 0.000000061 -0.000000348 19 6 -0.000002051 -0.000002811 -0.000000942 20 6 -0.000001137 -0.000000665 -0.000000486 21 6 -0.000001184 -0.000000867 -0.000000538 22 6 -0.000001544 -0.000001515 -0.000000724 23 6 -0.000001802 -0.000002074 -0.000000792 24 6 -0.000001783 -0.000001871 -0.000000888 25 6 -0.000001388 -0.000001207 -0.000000698 26 6 0.000000610 0.000000732 0.000000246 27 6 0.000000358 0.000000384 0.000000189 28 6 0.000000600 0.000000691 0.000000240 29 6 0.000001098 0.000001285 0.000000506 30 6 0.000001313 0.000001624 0.000000646 31 6 0.000001055 0.000001378 0.000000476 32 1 0.000001987 -0.000001860 0.000000956 33 1 0.000002277 0.000000545 0.000001061 34 1 -0.000000340 -0.000000334 -0.000000176 35 1 0.000000228 0.000001619 0.000000103 36 1 -0.000000672 0.000000730 -0.000000332 37 1 -0.000000938 -0.000000473 -0.000000456 38 1 -0.000001529 -0.000001708 -0.000000706 39 1 -0.000001954 -0.000002283 -0.000000926 40 1 -0.000001404 -0.000001037 -0.000000663 41 1 -0.000000010 -0.000000071 0.000000009 42 1 0.000001266 0.000001488 0.000000589 43 1 0.000001690 0.000002115 0.000000797 44 1 0.000001227 0.000000717 0.000000564 45 1 0.000000737 -0.000000128 0.000000348 46 1 -0.000001097 0.000000818 -0.000000523 47 1 -0.000001072 0.000001781 -0.000000511 48 1 -0.000000585 0.000001548 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 RMS 0.000001113 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 0.000000029 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= 1.36D-11 DEPred=-7.74D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00202 0.00273 0.00347 0.00686 Eigenvalues --- 0.00854 0.01140 0.01337 0.01691 0.01731 Eigenvalues --- 0.01830 0.01872 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02277 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02639 0.02907 0.03747 0.04577 Eigenvalues --- 0.04896 0.05012 0.05365 0.05459 0.05589 Eigenvalues --- 0.05701 0.05995 0.06467 0.06735 0.07249 Eigenvalues --- 0.07583 0.08180 0.08319 0.09542 0.12782 Eigenvalues --- 0.14663 0.15567 0.15800 0.15922 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16025 0.16087 0.16179 0.16750 0.17211 Eigenvalues --- 0.19089 0.19570 0.20919 0.22039 0.22197 Eigenvalues --- 0.22807 0.22897 0.23056 0.23802 0.24131 Eigenvalues --- 0.24405 0.24615 0.24889 0.24987 0.25010 Eigenvalues --- 0.25519 0.25718 0.25935 0.26198 0.27561 Eigenvalues --- 0.29595 0.29779 0.30431 0.30886 0.32263 Eigenvalues --- 0.33571 0.34430 0.34797 0.34989 0.35037 Eigenvalues --- 0.35115 0.35162 0.35412 0.35856 0.35952 Eigenvalues --- 0.35991 0.36023 0.36029 0.36046 0.36201 Eigenvalues --- 0.36473 0.36480 0.36537 0.37278 0.38354 Eigenvalues --- 0.39176 0.40995 0.41622 0.42563 0.42928 Eigenvalues --- 0.43466 0.44112 0.46132 0.46280 0.47132 Eigenvalues --- 0.47272 0.47543 0.47802 0.48037 0.48339 Eigenvalues --- 0.48827 0.50040 0.50855 0.52184 0.52825 Eigenvalues --- 0.53141 0.53697 0.54887 0.56062 0.60901 Eigenvalues --- 0.64028 0.69476 1.29171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.21893964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64073404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 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 0.000298 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.820784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900720 8.092298 6.695094 2 9 0 -1.721949 11.017701 3.033569 3 9 0 2.311690 9.208289 -0.085582 4 8 0 1.182238 8.320719 4.471592 5 7 0 1.081369 11.279537 4.988730 6 7 0 2.355788 11.068401 5.374960 7 7 0 2.181669 13.006243 4.224087 8 7 0 -0.474761 7.323547 6.509807 9 7 0 3.565051 4.010526 12.040682 10 6 0 2.971504 12.130638 4.894061 11 6 0 0.999553 12.431916 4.301578 12 6 0 0.044963 10.310218 5.235654 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252576 8.310134 4.388828 15 6 0 -1.247068 7.079943 3.480819 16 6 0 -1.420926 7.886513 5.817134 17 6 0 -2.169436 7.369975 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814057 4.523564 11.322369 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192532 6.308650 10.084394 22 6 0 0.700513 5.696745 10.942114 23 6 0 1.887079 5.154640 10.438772 24 6 0 2.164355 5.234319 9.071823 25 6 0 1.261852 5.845897 8.221750 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217023 9.191712 1.985636 28 6 0 1.306616 9.651817 0.684949 29 6 0 0.400639 10.547859 0.149012 30 6 0 -0.631536 11.001404 0.958247 31 6 0 -0.717791 10.539228 2.255859 32 1 0 4.028126 12.282180 5.038556 33 1 0 0.071152 12.800429 3.897911 34 1 0 1.026359 7.880755 5.322890 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727426 7.222471 8.973525 37 1 0 -1.096361 6.741515 10.489477 38 1 0 0.491472 5.641223 12.000473 39 1 0 3.081854 4.815594 8.684636 40 1 0 1.469367 5.902904 7.163653 41 1 0 1.944198 8.496033 2.372377 42 1 0 0.507751 10.883007 -0.871662 43 1 0 -1.364385 11.708308 0.598529 44 1 0 -0.909887 10.827890 5.198371 45 1 0 0.190822 9.913833 6.237838 46 1 0 -0.389445 6.452568 3.715216 47 1 0 -2.156655 6.498610 3.621123 48 1 0 -1.184034 7.378472 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378401 3.427799 5.617152 3.005363 0.000000 6 N 6.183107 4.702406 5.768837 3.121386 1.348293 7 N 7.488885 4.539809 5.745833 4.797317 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514983 9 N 9.329649 12.577001 13.252695 9.030321 10.427714 10 C 7.350845 5.169968 5.811396 4.230300 2.075077 11 C 6.306610 3.318798 5.600057 4.118764 1.344191 12 C 3.965625 2.910616 5.887941 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790598 2.436244 3.824204 15 C 3.753797 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712920 6.230959 9.481424 5.005262 5.942889 18 C 2.538949 6.268495 8.773736 4.115046 5.456180 19 C 8.173506 11.465311 12.342624 8.000898 9.421271 20 C 3.976222 7.543758 9.507661 4.791884 6.230385 21 C 4.690739 8.615592 10.867725 6.118984 7.231759 22 C 6.061743 9.834937 11.684901 6.998926 8.170398 23 C 6.750405 10.111261 11.286026 6.791767 8.238112 24 C 6.282664 9.220161 9.983597 5.626059 7.374901 25 C 4.970311 7.909984 9.023281 4.493859 6.325301 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341868 4.015714 4.606814 29 C 7.731748 3.612035 2.345548 4.925012 4.941823 30 C 6.820814 2.344404 3.601030 4.776970 4.388188 31 C 5.519008 1.357241 4.053578 3.666246 3.354641 32 H 8.264874 6.219506 6.217053 4.910570 3.113062 33 H 6.230790 2.672156 5.813062 4.650959 2.126861 34 H 4.165290 4.757585 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120241 10.554790 6.062923 6.844363 37 H 4.413351 8.617870 11.381197 6.625771 7.456163 38 H 6.757349 10.686960 12.732237 8.021278 9.016823 39 H 7.105368 9.668362 9.838986 5.800361 7.710008 40 H 4.910259 7.307752 8.011647 3.629803 5.812832 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901735 43 H 7.252859 2.556210 4.497958 5.741225 5.043751 44 H 3.699603 2.319880 6.397017 3.345311 2.052568 45 H 3.617278 3.891601 6.706826 2.576925 2.053897 46 H 4.227870 4.804233 5.416290 2.555833 5.204302 47 H 3.541577 4.577813 6.406882 3.897639 5.934005 48 H 4.647252 3.726996 4.682562 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676389 0.000000 9 N 9.783035 11.997326 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833407 0.000000 11 C 2.202429 1.316531 5.757196 11.721575 2.080961 12 C 2.436013 3.585712 3.288431 9.918949 3.463417 13 C 3.210065 4.413989 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135374 10.288298 6.730760 16 C 4.958174 6.459731 1.300751 8.866554 6.177224 17 C 6.433828 8.090417 2.300817 7.744262 7.690916 18 C 5.710564 7.604181 1.376174 6.844784 7.016960 19 C 8.855313 11.078870 6.466605 1.158954 9.960698 20 C 6.186067 8.270715 2.455428 5.378699 7.481506 21 C 7.164352 9.210743 3.726573 4.819529 8.417021 22 C 7.911247 10.037653 4.865502 3.500823 9.117638 23 C 7.799644 10.017822 5.071411 2.586639 8.976879 24 C 6.909411 9.159893 4.230099 3.503390 8.103358 25 C 6.047765 8.252147 2.851320 4.822609 7.313986 26 C 3.657750 4.167874 4.416634 11.330329 4.285458 27 C 4.038101 4.526792 5.178831 11.552570 4.491595 28 C 5.010356 4.954128 6.520975 12.879339 5.160720 29 C 5.603936 5.081530 7.184860 13.934204 5.624057 30 C 5.332536 4.753863 6.661158 13.758782 5.454145 31 C 4.410861 4.285668 5.338139 12.518364 4.806620 32 H 2.093596 2.144069 6.857741 10.847325 1.077169 33 H 3.225082 2.145468 6.092310 12.480963 3.138945 34 H 3.454154 5.367750 1.993141 8.157963 4.693505 35 H 5.072979 5.879990 3.315347 10.917316 6.017469 36 H 7.319830 8.950330 3.339854 7.701902 8.556281 37 H 7.536415 9.447085 4.069757 5.620791 8.769199 38 H 8.765121 10.843083 5.823335 3.479609 9.938016 39 H 7.111872 9.369822 4.865103 3.484919 8.239570 40 H 5.537827 7.720483 2.495070 5.635459 6.796480 41 H 3.975172 4.881313 4.934005 10.780680 4.541432 42 H 6.516893 5.768604 8.253555 14.943451 6.392983 43 H 6.087976 5.234864 7.413553 14.645069 6.117997 44 H 3.279277 3.905402 3.766911 10.645128 4.105479 45 H 2.600897 4.193050 2.688223 8.939097 3.801600 46 H 5.621118 7.058345 2.928416 9.534935 6.702696 47 H 6.657407 7.844355 3.442932 10.479382 7.722573 48 H 5.897776 6.796855 4.135515 11.231561 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642813 4.775068 3.904006 4.685371 18 C 6.701573 4.261751 4.243118 3.657463 4.328554 19 C 10.729677 8.843152 8.893762 8.885359 9.193351 20 C 7.539973 5.241858 5.256239 4.914149 5.440375 21 C 8.506258 6.291203 6.504408 6.129364 6.731578 22 C 9.463016 7.367331 7.566659 7.320514 7.834363 23 C 9.560942 7.552868 7.595344 7.511085 7.870373 24 C 8.713060 6.706174 6.560966 6.562507 6.804665 25 C 7.668911 5.507064 5.307311 5.204431 5.503996 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988709 3.631446 2.524608 3.556885 3.573078 28 C 4.572006 4.768037 3.792937 4.697691 4.577415 29 C 4.599148 5.104596 4.333169 5.071151 5.083534 30 C 3.985558 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448940 5.126398 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664425 2.621648 1.920091 2.500077 3.033645 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584980 5.825534 4.937372 5.690483 37 H 8.663926 6.452978 6.799766 6.301023 7.018442 38 H 10.278358 8.231747 8.528920 8.252389 8.813452 39 H 9.030811 7.163036 6.898079 7.032287 7.137686 40 H 7.144243 5.017024 4.583704 4.572022 4.725220 41 H 4.483899 3.885450 2.719273 3.784177 3.663077 42 H 5.422490 6.151550 5.412470 6.114834 6.040429 43 H 4.452458 5.044189 4.676144 5.091803 5.453726 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166501 4.169162 2.767311 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378069 28 C 6.074134 8.471121 7.884684 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921324 9.526840 30 C 5.825330 8.127925 7.909869 12.698407 9.050877 31 C 4.495995 6.775064 6.558801 11.439569 7.717104 32 H 7.044163 8.467641 7.696362 10.057653 7.993662 33 H 5.482361 7.202605 7.028128 11.452187 8.019005 34 H 2.496700 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619221 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468629 8.673090 8.597226 13.567633 9.808978 44 H 3.048890 4.665099 4.601947 9.545451 5.747022 45 H 2.623880 3.921962 3.447465 7.860586 4.309535 46 H 2.745580 4.788900 4.146484 8.476570 5.019921 47 H 2.700007 4.528851 4.396401 9.376458 5.559553 48 H 3.427346 5.715000 5.377457 10.154007 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012765 9.055333 9.014342 7.910073 6.698305 27 C 8.711416 9.628088 9.391615 8.171441 7.077118 28 C 10.088299 11.009968 10.756328 9.517860 8.443364 29 C 10.818251 11.836988 11.712193 10.533800 9.381856 30 C 10.271379 11.383820 11.419651 10.339554 9.106187 31 C 8.914014 10.045509 10.136034 9.105283 7.844628 32 H 8.885804 9.449495 9.195012 8.331460 7.694851 33 H 8.971360 10.023932 10.224409 9.401961 8.275195 34 H 5.160342 6.037529 5.860442 4.727912 3.549576 35 H 6.797828 8.060857 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296112 9.100723 8.731260 7.454517 6.457862 42 H 11.893289 12.903480 12.753143 11.555298 10.422634 43 H 10.977759 12.140529 12.261850 11.232152 9.968876 44 H 6.694128 7.868457 8.214048 7.466099 6.219126 45 H 5.285858 6.338283 6.570772 5.815853 4.650926 46 H 6.373846 7.347607 7.216188 6.057991 4.837734 47 H 6.757790 7.899576 8.039799 7.069631 5.768708 48 H 7.786299 8.873260 8.855648 7.735894 6.465814 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330416 6.324695 33 H 3.350749 4.241774 4.665110 4.385986 3.517369 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235578 8.262396 9.532876 9.935543 9.105920 37 H 8.310910 9.147159 10.505852 11.120003 10.450218 38 H 10.030572 10.650321 12.032888 12.827331 12.325722 39 H 8.136507 8.216119 9.515016 10.625660 10.571216 40 H 5.880861 6.139365 7.486952 8.480741 8.301540 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359573 3.615951 4.721688 5.487573 5.324603 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664454 3.042316 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017052 4.408719 3.506187 0.000000 36 H 7.756710 9.312471 8.044098 5.277440 5.197339 37 H 9.075153 9.309773 9.028968 5.700651 6.818896 38 H 10.973160 10.250781 10.820462 7.063406 8.932382 39 H 9.408850 8.362968 9.784408 4.992155 8.045142 40 H 7.096872 7.194335 7.758603 2.737985 5.590532 41 H 3.357738 5.078010 4.935927 3.150639 4.414765 42 H 3.376615 7.020072 5.159065 6.903257 5.942121 43 H 2.128750 7.008734 3.760242 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666075 3.717797 2.380894 3.252349 46 H 4.351818 7.433071 6.367171 2.574652 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512794 48 H 3.200029 7.614892 5.754170 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843678 10.146949 7.394897 5.468648 42 H 10.990615 12.198386 13.898504 11.608719 9.502233 43 H 9.597978 11.071212 13.048297 11.517972 9.210522 44 H 5.527593 6.687977 8.667982 8.014721 5.811942 45 H 4.821160 5.458651 7.180079 6.351136 4.310378 46 H 5.805921 6.817171 8.371366 6.278912 3.955885 47 H 5.431202 6.953956 8.829563 7.477545 5.104157 48 H 6.719109 8.079163 9.864363 7.988264 5.618640 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649092 4.322116 47 H 4.729277 6.819613 6.074926 4.773343 4.901182 48 H 3.322472 5.107263 4.707025 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676190520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277904264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000022 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000229 0.000001374 -0.000000090 2 9 0.000001333 0.000001693 0.000000606 3 9 0.000000405 0.000000322 0.000000151 4 8 -0.000000075 -0.000000203 -0.000000072 5 7 0.000001499 -0.000000266 0.000000720 6 7 0.000001300 -0.000001072 0.000000534 7 7 0.000002510 -0.000000700 0.000001114 8 7 -0.000000627 0.000000185 -0.000000389 9 7 -0.000002411 -0.000003326 -0.000001136 10 6 0.000001900 -0.000001173 0.000000969 11 6 0.000002044 -0.000000116 0.000000999 12 6 0.000000943 0.000000203 0.000000446 13 6 0.000000276 0.000000415 0.000000106 14 6 -0.000000149 0.000001087 -0.000000065 15 6 -0.000000761 0.000001374 -0.000000350 16 6 -0.000000247 0.000000848 -0.000000136 17 6 -0.000000714 0.000000700 -0.000000313 18 6 -0.000000793 0.000000081 -0.000000346 19 6 -0.000002169 -0.000002770 -0.000001029 20 6 -0.000001110 -0.000000703 -0.000000524 21 6 -0.000001203 -0.000000885 -0.000000526 22 6 -0.000001444 -0.000001623 -0.000000728 23 6 -0.000001777 -0.000002070 -0.000000842 24 6 -0.000001703 -0.000001881 -0.000000690 25 6 -0.000001435 -0.000001147 -0.000000695 26 6 0.000000574 0.000000747 0.000000318 27 6 0.000000382 0.000000396 0.000000145 28 6 0.000000568 0.000000683 0.000000355 29 6 0.000001086 0.000001294 0.000000484 30 6 0.000001327 0.000001641 0.000000596 31 6 0.000001053 0.000001372 0.000000532 32 1 0.000001977 -0.000001851 0.000000934 33 1 0.000002224 0.000000542 0.000001059 34 1 -0.000000346 -0.000000351 -0.000000132 35 1 0.000000239 0.000001615 0.000000107 36 1 -0.000000697 0.000000760 -0.000000336 37 1 -0.000000961 -0.000000524 -0.000000449 38 1 -0.000001550 -0.000001720 -0.000000728 39 1 -0.000001977 -0.000002239 -0.000000931 40 1 -0.000001383 -0.000001009 -0.000000666 41 1 -0.000000007 -0.000000092 -0.000000018 42 1 0.000001251 0.000001490 0.000000592 43 1 0.000001698 0.000002112 0.000000791 44 1 0.000001187 0.000000753 0.000000579 45 1 0.000000748 -0.000000122 0.000000364 46 1 -0.000001084 0.000000811 -0.000000514 47 1 -0.000001064 0.000001779 -0.000000510 48 1 -0.000000612 0.000001566 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001113 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 0.000000033 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= -6.55D-11 DEPred=-1.82D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00176 0.00278 0.00353 0.00688 Eigenvalues --- 0.00856 0.01140 0.01336 0.01691 0.01737 Eigenvalues --- 0.01832 0.01874 0.01937 0.02113 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02277 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02640 0.02906 0.03749 0.04576 Eigenvalues --- 0.04934 0.05017 0.05364 0.05469 0.05589 Eigenvalues --- 0.05702 0.05990 0.06472 0.06740 0.07272 Eigenvalues --- 0.07618 0.08185 0.08349 0.09545 0.12783 Eigenvalues --- 0.14684 0.15592 0.15806 0.15923 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16025 0.16088 0.16185 0.16761 0.17216 Eigenvalues --- 0.19095 0.19559 0.20917 0.22040 0.22235 Eigenvalues --- 0.22818 0.22924 0.23046 0.23804 0.24143 Eigenvalues --- 0.24408 0.24615 0.24899 0.24988 0.25011 Eigenvalues --- 0.25572 0.25730 0.25937 0.26204 0.27566 Eigenvalues --- 0.29641 0.29786 0.30419 0.30886 0.32265 Eigenvalues --- 0.33565 0.34430 0.34805 0.34989 0.35037 Eigenvalues --- 0.35116 0.35165 0.35413 0.35856 0.35952 Eigenvalues --- 0.35991 0.36023 0.36030 0.36049 0.36202 Eigenvalues --- 0.36474 0.36482 0.36539 0.37276 0.38342 Eigenvalues --- 0.39180 0.41019 0.41622 0.42549 0.42932 Eigenvalues --- 0.43503 0.44139 0.46134 0.46285 0.47147 Eigenvalues --- 0.47277 0.47539 0.47809 0.48032 0.48338 Eigenvalues --- 0.48827 0.50104 0.50864 0.52202 0.52820 Eigenvalues --- 0.53149 0.53700 0.54899 0.56074 0.60900 Eigenvalues --- 0.64053 0.69562 1.29190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.75720008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47311 0.52689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 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0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 0.00000 -0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 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=-1.719034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092287 6.695092 2 9 0 -1.721944 11.017710 3.033574 3 9 0 2.311678 9.208277 -0.085588 4 8 0 1.182234 8.320712 4.471588 5 7 0 1.081381 11.279530 4.988728 6 7 0 2.355799 11.068386 5.374953 7 7 0 2.181688 13.006231 4.224084 8 7 0 -0.474763 7.323554 6.509810 9 7 0 3.565061 4.010549 12.040687 10 6 0 2.971520 12.130621 4.894054 11 6 0 0.999569 12.431911 4.301578 12 6 0 0.044970 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388831 15 6 0 -1.247082 7.079950 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169444 7.369963 8.065336 18 6 0 -0.874237 7.027265 7.792965 19 6 0 2.814064 4.523582 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192554 6.308612 10.084389 22 6 0 0.700494 5.696713 10.942110 23 6 0 1.887083 5.154651 10.438775 24 6 0 2.164378 5.234369 9.071832 25 6 0 1.261872 5.845941 8.221758 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306608 9.651811 0.684946 29 6 0 0.400634 10.547857 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539232 2.255862 32 1 0 4.028144 12.282157 5.038546 33 1 0 0.071169 12.800429 3.897915 34 1 0 1.026355 7.880751 5.322889 35 1 0 -2.084115 8.960746 4.117925 36 1 0 -2.727435 7.222455 8.973521 37 1 0 -1.096402 6.741441 10.489468 38 1 0 0.491437 5.641161 12.000464 39 1 0 3.081895 4.815678 8.684650 40 1 0 1.469402 5.902977 7.163666 41 1 0 1.944188 8.496022 2.372371 42 1 0 0.507746 10.883005 -0.871663 43 1 0 -1.364382 11.708316 0.598533 44 1 0 -0.909877 10.827894 5.198374 45 1 0 0.190829 9.913830 6.237838 46 1 0 -0.389460 6.452571 3.715211 47 1 0 -2.156671 6.498620 3.621127 48 1 0 -1.184053 7.378481 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378418 3.427799 5.617152 3.005363 0.000000 6 N 6.183123 4.702405 5.768835 3.121384 1.348293 7 N 7.488903 4.539809 5.745835 4.797317 2.185601 8 N 2.551584 5.223645 7.403763 2.809682 4.514978 9 N 9.329651 12.576995 13.252693 9.030317 10.427697 10 C 7.350862 5.169967 5.811395 4.230299 2.075077 11 C 6.306628 3.318799 5.600059 4.118765 1.344191 12 C 3.965640 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991426 5.469352 2.902187 5.033091 16 C 1.732902 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005266 5.942902 18 C 2.538949 6.268497 8.773737 4.115048 5.456184 19 C 8.173507 11.465306 12.342622 8.000895 9.421257 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615604 10.867735 6.118997 7.231784 22 C 6.061743 9.834946 11.684910 6.998936 8.170415 23 C 6.750407 10.111257 11.286025 6.791765 8.238101 24 C 6.282665 9.220146 9.983586 5.626044 7.374862 25 C 4.970313 7.909969 9.023270 4.493841 6.325263 26 C 5.199211 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925012 4.941823 30 C 6.820820 2.344404 3.601030 4.776969 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264890 6.219505 6.217052 4.910569 3.113062 33 H 6.230808 2.672157 5.813066 4.650960 2.126861 34 H 4.165293 4.757585 5.715418 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019380 36 H 2.444969 7.120249 10.554790 6.062926 6.844378 37 H 4.413351 8.617896 11.381217 6.625795 7.456215 38 H 6.757349 10.686976 12.732252 8.021294 9.016855 39 H 7.105370 9.668337 9.838965 5.800334 7.709947 40 H 4.910262 7.307725 8.011624 3.629765 5.812765 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699621 2.319879 6.397017 3.345311 2.052568 45 H 3.617295 3.891601 6.706826 2.576926 2.053897 46 H 4.227863 4.804231 5.416284 2.555832 5.204301 47 H 3.541561 4.577814 6.406880 3.897638 5.934004 48 H 4.647243 3.726994 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783015 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833384 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288427 9.918937 3.463417 13 C 3.210064 4.413990 2.959539 9.974461 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288308 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433842 8.090431 2.300817 7.744263 7.690930 18 C 5.710567 7.604184 1.376174 6.844785 7.016963 19 C 8.855296 11.078851 6.466605 1.158954 9.960678 20 C 6.186065 8.270713 2.455428 5.378699 7.481503 21 C 7.164381 9.210772 3.726576 4.819529 8.417051 22 C 7.911267 10.037673 4.865504 3.500823 9.117660 23 C 7.799631 10.017808 5.071412 2.586639 8.976864 24 C 6.909365 9.159847 4.230097 3.503390 8.103308 25 C 6.047719 8.252104 2.851317 4.822609 7.313939 26 C 3.657749 4.167875 4.416632 11.330325 4.285458 27 C 4.038100 4.526794 5.178830 11.552567 4.491595 28 C 5.010355 4.954129 6.520974 12.879336 5.160719 29 C 5.603934 5.081532 7.184859 13.934200 5.624057 30 C 5.332535 4.753864 6.661157 13.758777 5.454145 31 C 4.410860 4.285669 5.338138 12.518359 4.806619 32 H 2.093596 2.144069 6.857735 10.847300 1.077169 33 H 3.225082 2.145468 6.092307 12.480946 3.138945 34 H 3.454150 5.367747 1.993140 8.157959 4.693502 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319847 8.950347 3.339854 7.701906 8.556298 37 H 7.536473 9.447143 4.069763 5.620790 8.769260 38 H 8.765159 10.843122 5.823338 3.479609 9.938056 39 H 7.111798 9.369749 4.865099 3.484919 8.239490 40 H 5.537748 7.720409 2.495065 5.635458 6.796400 41 H 3.975170 4.881314 4.934005 10.780678 4.541432 42 H 6.516892 5.768605 8.253555 14.943447 6.392982 43 H 6.087975 5.234865 7.413552 14.645064 6.117997 44 H 3.279277 3.905402 3.766907 10.645117 4.105479 45 H 2.600897 4.193050 2.688218 8.939084 3.801600 46 H 5.621116 7.058343 2.928424 9.534949 6.702694 47 H 6.657406 7.844355 3.442937 10.479394 7.722572 48 H 5.897775 6.796855 4.135520 11.231572 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505242 1.499285 2.477731 17 C 7.059166 4.642824 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328556 19 C 10.729661 8.843142 8.893758 8.885360 9.193361 20 C 7.539971 5.241857 5.256239 4.914150 5.440380 21 C 8.506283 6.291224 6.504421 6.129369 6.731577 22 C 9.463034 7.367345 7.566668 7.320517 7.834364 23 C 9.560929 7.552860 7.595341 7.511086 7.870382 24 C 8.713020 6.706145 6.560950 6.562505 6.804679 25 C 7.668873 5.507034 5.307295 5.204429 5.504011 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682256 4.707018 5.885205 34 H 4.664424 2.621646 1.920090 2.500078 3.033648 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928180 5.584993 5.825539 4.937371 5.690477 37 H 8.663979 6.453019 6.799791 6.301031 7.018437 38 H 10.278391 8.231772 8.528936 8.252394 8.813450 39 H 9.030748 7.162992 6.898053 7.032283 7.137705 40 H 7.144178 5.016972 4.583672 4.572017 4.725243 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439565 7.717104 32 H 7.044165 8.467655 7.696365 10.057631 7.993659 33 H 5.482364 7.202618 7.028131 11.452172 8.019003 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939754 42 H 7.578837 9.968890 9.583965 13.944744 10.595664 43 H 6.468630 8.673095 8.597228 13.567628 9.808978 44 H 3.048893 4.665111 4.601951 9.545441 5.747021 45 H 2.623882 3.921976 3.447469 7.860574 4.309533 46 H 2.745581 4.788897 4.146488 8.476583 5.019929 47 H 2.700005 4.528840 4.396400 9.376468 5.559556 48 H 3.427346 5.714995 5.377459 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012777 9.055342 9.014339 7.910059 6.698290 27 C 8.711428 9.628097 9.391613 8.171427 7.077105 28 C 10.088310 11.009977 10.756327 9.517847 8.443351 29 C 10.818262 11.836997 11.712191 10.533787 9.381843 30 C 10.271391 11.383829 11.419648 10.339540 9.106173 31 C 8.914026 10.045518 10.136031 9.105268 7.844613 32 H 8.885835 9.449518 9.194995 8.331406 7.694801 33 H 8.971383 10.023947 10.224398 9.401926 8.275161 34 H 5.160354 6.037537 5.860440 4.727897 3.549558 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264652 5.281287 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296123 9.100732 8.731259 7.454504 6.457849 42 H 11.893300 12.903489 12.753141 11.555285 10.422621 43 H 10.977771 12.140538 12.261847 11.232138 9.968862 44 H 6.694148 7.868470 8.214041 7.466073 6.219100 45 H 5.285881 6.338297 6.570763 5.815821 4.650892 46 H 6.373847 7.347611 7.216200 6.058011 4.837754 47 H 6.757782 7.899572 8.039808 7.069652 5.768729 48 H 7.786300 8.873263 8.855657 7.735908 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330416 6.324694 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532877 9.935546 9.105924 37 H 8.310934 9.147181 10.505873 11.120025 10.450242 38 H 10.030588 10.650337 12.032903 12.827347 12.325738 39 H 8.136482 8.216095 9.514993 10.625637 10.571192 40 H 5.880833 6.139338 7.486927 8.480717 8.301514 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359569 3.615946 4.721683 5.487567 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756715 9.312489 8.044113 5.277443 5.197338 37 H 9.075177 9.309836 9.029016 5.700673 6.818904 38 H 10.973176 10.250825 10.820492 7.063421 8.932386 39 H 9.408825 8.362880 9.784353 4.992130 8.045136 40 H 7.096845 7.194250 7.758546 2.737946 5.590525 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159069 6.903257 5.942122 43 H 2.128750 7.008733 3.760245 6.533407 4.522530 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252348 46 H 4.351815 7.433068 6.367171 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614893 5.754171 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278101 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294787 4.942074 4.287950 0.000000 40 H 4.757105 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843698 10.146964 7.394875 5.468621 42 H 10.990618 12.198408 13.898520 11.608696 9.502210 43 H 9.597983 11.071236 13.048312 11.517948 9.210498 44 H 5.527607 6.688017 8.668005 8.014681 5.811898 45 H 4.821175 5.458698 7.180106 6.351088 4.310320 46 H 5.805917 6.817167 8.371366 6.278937 3.955915 47 H 5.431190 6.953937 8.829552 7.477575 5.104193 48 H 6.719103 8.079160 9.864363 7.988282 5.618660 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439964 6.187649 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322474 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676039885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277753643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3432. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2368 2171. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000271 0.000001432 -0.000000145 2 9 0.000001325 0.000001697 0.000000620 3 9 0.000000372 0.000000337 0.000000173 4 8 -0.000000115 -0.000000210 -0.000000046 5 7 0.000001475 -0.000000226 0.000000648 6 7 0.000001368 -0.000001059 0.000000664 7 7 0.000002301 -0.000000643 0.000001082 8 7 -0.000000675 0.000000142 -0.000000194 9 7 -0.000002371 -0.000003382 -0.000001092 10 6 0.000001935 -0.000001319 0.000000944 11 6 0.000002034 -0.000000060 0.000000979 12 6 0.000000920 0.000000193 0.000000454 13 6 0.000000346 0.000000478 0.000000160 14 6 -0.000000105 0.000001102 -0.000000059 15 6 -0.000000756 0.000001319 -0.000000374 16 6 -0.000000332 0.000000844 -0.000000155 17 6 -0.000000501 0.000000649 -0.000000302 18 6 -0.000000759 0.000000042 -0.000000383 19 6 -0.000002149 -0.000002759 -0.000001013 20 6 -0.000001151 -0.000000652 -0.000000589 21 6 -0.000001161 -0.000000868 -0.000000596 22 6 -0.000001509 -0.000001550 -0.000000693 23 6 -0.000001804 -0.000002056 -0.000000863 24 6 -0.000001777 -0.000001862 -0.000000860 25 6 -0.000001447 -0.000001188 -0.000000624 26 6 0.000000592 0.000000739 0.000000268 27 6 0.000000353 0.000000405 0.000000173 28 6 0.000000594 0.000000684 0.000000287 29 6 0.000001085 0.000001286 0.000000508 30 6 0.000001322 0.000001633 0.000000619 31 6 0.000001085 0.000001344 0.000000500 32 1 0.000002016 -0.000001845 0.000000945 33 1 0.000002305 0.000000518 0.000001082 34 1 -0.000000341 -0.000000326 -0.000000168 35 1 0.000000227 0.000001621 0.000000105 36 1 -0.000000706 0.000000745 -0.000000319 37 1 -0.000000953 -0.000000487 -0.000000439 38 1 -0.000001532 -0.000001709 -0.000000719 39 1 -0.000001982 -0.000002268 -0.000000915 40 1 -0.000001395 -0.000001039 -0.000000633 41 1 -0.000000013 -0.000000078 -0.000000006 42 1 0.000001259 0.000001489 0.000000592 43 1 0.000001692 0.000002115 0.000000791 44 1 0.000001238 0.000000720 0.000000576 45 1 0.000000736 -0.000000110 0.000000331 46 1 -0.000001100 0.000000825 -0.000000518 47 1 -0.000001074 0.000001778 -0.000000508 48 1 -0.000000602 0.000001560 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 Search for a local minimum. Step number 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= -1.55D-11 DEPred=-1.72D-11 R= 8.99D-01 Trust test= 8.99D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00203 0.00274 0.00346 0.00686 Eigenvalues --- 0.00854 0.01140 0.01338 0.01691 0.01730 Eigenvalues --- 0.01830 0.01873 0.01936 0.02113 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02277 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02640 0.02907 0.03747 0.04577 Eigenvalues --- 0.04888 0.05010 0.05364 0.05458 0.05589 Eigenvalues --- 0.05702 0.05995 0.06468 0.06734 0.07226 Eigenvalues --- 0.07581 0.08182 0.08319 0.09542 0.12782 Eigenvalues --- 0.14654 0.15563 0.15802 0.15923 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16025 0.16086 0.16180 0.16753 0.17212 Eigenvalues --- 0.19091 0.19569 0.20919 0.22038 0.22197 Eigenvalues --- 0.22807 0.22899 0.23059 0.23804 0.24132 Eigenvalues --- 0.24408 0.24615 0.24887 0.24987 0.25009 Eigenvalues --- 0.25516 0.25727 0.25935 0.26202 0.27564 Eigenvalues --- 0.29596 0.29783 0.30422 0.30882 0.32265 Eigenvalues --- 0.33569 0.34441 0.34801 0.34989 0.35038 Eigenvalues --- 0.35116 0.35161 0.35412 0.35856 0.35952 Eigenvalues --- 0.35991 0.36023 0.36029 0.36045 0.36201 Eigenvalues --- 0.36473 0.36483 0.36541 0.37274 0.38356 Eigenvalues --- 0.39175 0.41004 0.41608 0.42557 0.42926 Eigenvalues --- 0.43473 0.44116 0.46133 0.46278 0.47134 Eigenvalues --- 0.47273 0.47534 0.47799 0.48044 0.48339 Eigenvalues --- 0.48829 0.50038 0.50856 0.52187 0.52822 Eigenvalues --- 0.53139 0.53698 0.54891 0.56063 0.60899 Eigenvalues --- 0.64029 0.69508 1.29164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.62646608D-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= 1.65446160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13446 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 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0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 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 0.000026 0.000004 NO Predicted change in Energy=-5.750744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900719 8.092299 6.695094 2 9 0 -1.721949 11.017700 3.033569 3 9 0 2.311691 9.208290 -0.085582 4 8 0 1.182239 8.320719 4.471592 5 7 0 1.081369 11.279537 4.988730 6 7 0 2.355787 11.068402 5.374959 7 7 0 2.181667 13.006244 4.224087 8 7 0 -0.474761 7.323547 6.509806 9 7 0 3.565050 4.010525 12.040682 10 6 0 2.971503 12.130640 4.894061 11 6 0 0.999551 12.431917 4.301578 12 6 0 0.044963 10.310218 5.235654 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252576 8.310134 4.388828 15 6 0 -1.247067 7.079942 3.480819 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169435 7.369976 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814056 4.523563 11.322368 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192531 6.308652 10.084394 22 6 0 0.700514 5.696747 10.942114 23 6 0 1.887078 5.154639 10.438772 24 6 0 2.164353 5.234316 9.071822 25 6 0 1.261851 5.845895 8.221749 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217023 9.191713 1.985636 28 6 0 1.306616 9.651818 0.684949 29 6 0 0.400639 10.547859 0.149012 30 6 0 -0.631536 11.001403 0.958247 31 6 0 -0.717791 10.539227 2.255859 32 1 0 4.028125 12.282182 5.038556 33 1 0 0.071150 12.800429 3.897912 34 1 0 1.026359 7.880755 5.322890 35 1 0 -2.084112 8.960735 4.117919 36 1 0 -2.727425 7.222472 8.973526 37 1 0 -1.096358 6.741519 10.489477 38 1 0 0.491474 5.641227 12.000473 39 1 0 3.081852 4.815589 8.684635 40 1 0 1.469364 5.902899 7.163653 41 1 0 1.944198 8.496033 2.372377 42 1 0 0.507751 10.883007 -0.871662 43 1 0 -1.364385 11.708307 0.598528 44 1 0 -0.909887 10.827890 5.198371 45 1 0 0.190822 9.913833 6.237838 46 1 0 -0.389444 6.452568 3.715216 47 1 0 -2.156654 6.498609 3.621123 48 1 0 -1.184034 7.378472 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378400 3.427799 5.617152 3.005363 0.000000 6 N 6.183106 4.702405 5.768836 3.121386 1.348293 7 N 7.488884 4.539809 5.745834 4.797318 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514983 9 N 9.329649 12.577001 13.252696 9.030321 10.427715 10 C 7.350844 5.169967 5.811396 4.230300 2.075077 11 C 6.306609 3.318798 5.600058 4.118765 1.344191 12 C 3.965624 2.910616 5.887941 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753797 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230959 9.481423 5.005262 5.942888 18 C 2.538949 6.268495 8.773736 4.115046 5.456180 19 C 8.173506 11.465312 12.342624 8.000898 9.421272 20 C 3.976221 7.543758 9.507661 4.791884 6.230386 21 C 4.690739 8.615591 10.867725 6.118984 7.231758 22 C 6.061743 9.834936 11.684901 6.998925 8.170397 23 C 6.750405 10.111261 11.286026 6.791767 8.238113 24 C 6.282663 9.220162 9.983598 5.626060 7.374903 25 C 4.970311 7.909985 9.023282 4.493860 6.325303 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341868 4.015714 4.606814 29 C 7.731748 3.612035 2.345548 4.925012 4.941823 30 C 6.820814 2.344404 3.601030 4.776970 4.388188 31 C 5.519007 1.357241 4.053578 3.666246 3.354641 32 H 8.264873 6.219505 6.217053 4.910571 3.113062 33 H 6.230789 2.672156 5.813063 4.650959 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087181 3.347201 4.019381 36 H 2.444970 7.120241 10.554790 6.062922 6.844362 37 H 4.413351 8.617869 11.381196 6.625770 7.456160 38 H 6.757349 10.686959 12.732236 8.021277 9.016821 39 H 7.105368 9.668363 9.838987 5.800362 7.710011 40 H 4.910259 7.307754 8.011649 3.629805 5.812836 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901734 43 H 7.252858 2.556210 4.497958 5.741225 5.043751 44 H 3.699601 2.319880 6.397017 3.345311 2.052568 45 H 3.617277 3.891601 6.706826 2.576925 2.053897 46 H 4.227871 4.804233 5.416290 2.555833 5.204302 47 H 3.541578 4.577813 6.406882 3.897639 5.934005 48 H 4.647253 3.726996 4.682562 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829474 6.676389 0.000000 9 N 9.783036 11.997327 7.608335 0.000000 10 C 1.318605 1.356241 6.131517 10.833409 0.000000 11 C 2.202429 1.316531 5.757196 11.721576 2.080961 12 C 2.436013 3.585712 3.288432 9.918949 3.463417 13 C 3.210065 4.413989 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135374 10.288297 6.730760 16 C 4.958174 6.459730 1.300751 8.866554 6.177224 17 C 6.433827 8.090416 2.300817 7.744261 7.690915 18 C 5.710564 7.604181 1.376173 6.844784 7.016960 19 C 8.855315 11.078871 6.466605 1.158954 9.960700 20 C 6.186068 8.270716 2.455428 5.378699 7.481506 21 C 7.164351 9.210742 3.726573 4.819529 8.417019 22 C 7.911246 10.037652 4.865501 3.500823 9.117638 23 C 7.799646 10.017823 5.071411 2.586639 8.976880 24 C 6.909414 9.159896 4.230099 3.503390 8.103361 25 C 6.047768 8.252149 2.851320 4.822609 7.313989 26 C 3.657750 4.167874 4.416634 11.330329 4.285458 27 C 4.038101 4.526793 5.178831 11.552570 4.491595 28 C 5.010356 4.954128 6.520975 12.879339 5.160719 29 C 5.603935 5.081530 7.184860 13.934204 5.624057 30 C 5.332536 4.753863 6.661158 13.758782 5.454145 31 C 4.410861 4.285668 5.338139 12.518364 4.806619 32 H 2.093596 2.144069 6.857741 10.847327 1.077169 33 H 3.225082 2.145468 6.092310 12.480963 3.138945 34 H 3.454154 5.367750 1.993141 8.157963 4.693506 35 H 5.072979 5.879990 3.315347 10.917316 6.017469 36 H 7.319829 8.950328 3.339854 7.701902 8.556280 37 H 7.536413 9.447081 4.069757 5.620791 8.769196 38 H 8.765120 10.843081 5.823335 3.479609 9.938013 39 H 7.111877 9.369827 4.865103 3.484919 8.239575 40 H 5.537832 7.720487 2.495070 5.635459 6.796485 41 H 3.975171 4.881314 4.934005 10.780680 4.541432 42 H 6.516893 5.768604 8.253555 14.943451 6.392982 43 H 6.087976 5.234864 7.413553 14.645069 6.117997 44 H 3.279277 3.905402 3.766911 10.645128 4.105478 45 H 2.600897 4.193050 2.688224 8.939097 3.801599 46 H 5.621118 7.058345 2.928416 9.534934 6.702696 47 H 6.657407 7.844355 3.442932 10.479381 7.722573 48 H 5.897776 6.796855 4.135514 11.231560 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642812 4.775068 3.904006 4.685371 18 C 6.701572 4.261751 4.243118 3.657463 4.328554 19 C 10.729678 8.843153 8.893762 8.885359 9.193351 20 C 7.539973 5.241858 5.256239 4.914148 5.440375 21 C 8.506256 6.291202 6.504408 6.129364 6.731578 22 C 9.463015 7.367330 7.566658 7.320513 7.834362 23 C 9.560942 7.552868 7.595344 7.511085 7.870373 24 C 8.713062 6.706175 6.560967 6.562507 6.804664 25 C 7.668913 5.507065 5.307312 5.204431 5.503996 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988710 3.631446 2.524608 3.556885 3.573078 28 C 4.572006 4.768037 3.792937 4.697691 4.577415 29 C 4.599149 5.104596 4.333169 5.071151 5.083534 30 C 3.985559 4.385385 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664426 2.621648 1.920091 2.500077 3.033644 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928163 5.584979 5.825534 4.937372 5.690483 37 H 8.663923 6.452975 6.799765 6.301022 7.018443 38 H 10.278356 8.231745 8.528919 8.252389 8.813452 39 H 9.030815 7.163038 6.898080 7.032287 7.137685 40 H 7.144247 5.017027 4.583706 4.572022 4.725219 41 H 4.483899 3.885450 2.719273 3.784178 3.663077 42 H 5.422491 6.151550 5.412470 6.114834 6.040429 43 H 4.452458 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935157 3.752753 2.447906 2.416839 25 C 4.140481 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378069 28 C 6.074134 8.471121 7.884684 11.904876 8.754093 29 C 6.521385 8.909122 8.511749 12.921324 9.526840 30 C 5.825330 8.127925 7.909869 12.698407 9.050877 31 C 4.495995 6.775063 6.558801 11.439570 7.717104 32 H 7.044163 8.467641 7.696362 10.057655 7.993663 33 H 5.482360 7.202603 7.028127 11.452187 8.019005 34 H 2.496700 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667326 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468628 8.673090 8.597226 13.567633 9.808978 44 H 3.048889 4.665097 4.601947 9.545451 5.747022 45 H 2.623880 3.921961 3.447465 7.860586 4.309535 46 H 2.745580 4.788901 4.146484 8.476570 5.019921 47 H 2.700007 4.528851 4.396401 9.376457 5.559552 48 H 3.427346 5.715000 5.377457 10.154007 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012764 9.055333 9.014342 7.910074 6.698305 27 C 8.711416 9.628088 9.391615 8.171442 7.077119 28 C 10.088299 11.009968 10.756329 9.517861 8.443365 29 C 10.818250 11.836987 11.712193 10.533801 9.381857 30 C 10.271378 11.383820 11.419651 10.339555 9.106188 31 C 8.914013 10.045508 10.136034 9.105284 7.844629 32 H 8.885802 9.449495 9.195014 8.331464 7.694855 33 H 8.971358 10.023930 10.224409 9.401963 8.275197 34 H 5.160341 6.037528 5.860443 4.727913 3.549577 35 H 6.797828 8.060857 8.379135 7.515106 6.143218 36 H 2.914582 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296111 9.100723 8.731260 7.454518 6.457863 42 H 11.893288 12.903479 12.753143 11.555299 10.422635 43 H 10.977758 12.140529 12.261850 11.232153 9.968876 44 H 6.694127 7.868456 8.214048 7.466100 6.219127 45 H 5.285857 6.338282 6.570773 5.815855 4.650928 46 H 6.373846 7.347607 7.216188 6.057990 4.837734 47 H 6.757791 7.899576 8.039798 7.069630 5.768706 48 H 7.786299 8.873260 8.855647 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330416 6.324694 33 H 3.350750 4.241775 4.665111 4.385987 3.517370 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262396 9.532875 9.935543 9.105919 37 H 8.310909 9.147158 10.505851 11.120002 10.450217 38 H 10.030571 10.650321 12.032887 12.827330 12.325721 39 H 8.136508 8.216120 9.515017 10.625661 10.571217 40 H 5.880863 6.139367 7.486954 8.480743 8.301541 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359573 3.615951 4.721688 5.487573 5.324603 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664454 3.042317 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017052 4.408719 3.506187 0.000000 36 H 7.756709 9.312471 8.044096 5.277440 5.197339 37 H 9.075151 9.309770 9.028964 5.700650 6.818896 38 H 10.973159 10.250779 10.820459 7.063406 8.932382 39 H 9.408851 8.362974 9.784412 4.992156 8.045143 40 H 7.096874 7.194341 7.758607 2.737987 5.590532 41 H 3.357738 5.078010 4.935928 3.150639 4.414765 42 H 3.376615 7.020071 5.159066 6.903257 5.942121 43 H 2.128750 7.008733 3.760242 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666075 3.717797 2.380894 3.252349 46 H 4.351818 7.433071 6.367171 2.574652 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512794 48 H 3.200029 7.614893 5.754170 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843677 10.146948 7.394899 5.468650 42 H 10.990615 12.198385 13.898503 11.608720 9.502235 43 H 9.597978 11.071210 13.048296 11.517973 9.210524 44 H 5.527592 6.687974 8.667980 8.014723 5.811945 45 H 4.821159 5.458648 7.180077 6.351139 4.310382 46 H 5.805921 6.817172 8.371366 6.278910 3.955884 47 H 5.431203 6.953957 8.829563 7.477543 5.104155 48 H 6.719109 8.079163 9.864363 7.988263 5.618639 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649092 4.322116 47 H 4.729277 6.819613 6.074926 4.773343 4.901182 48 H 3.322472 5.107263 4.707025 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676366863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278080604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2368 2171. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000268 0.000001383 -0.000000068 2 9 0.000001310 0.000001707 0.000000631 3 9 0.000000374 0.000000331 0.000000171 4 8 -0.000000087 -0.000000200 -0.000000061 5 7 0.000001523 -0.000000363 0.000000777 6 7 0.000001262 -0.000001004 0.000000516 7 7 0.000002572 -0.000000646 0.000001134 8 7 -0.000000688 0.000000228 -0.000000405 9 7 -0.000002515 -0.000003260 -0.000001233 10 6 0.000001870 -0.000001227 0.000000937 11 6 0.000002065 -0.000000135 0.000001001 12 6 0.000000960 0.000000220 0.000000450 13 6 0.000000285 0.000000437 0.000000142 14 6 -0.000000134 0.000001086 -0.000000076 15 6 -0.000000739 0.000001364 -0.000000342 16 6 -0.000000147 0.000000774 -0.000000075 17 6 -0.000000743 0.000000687 -0.000000262 18 6 -0.000000786 0.000000114 -0.000000498 19 6 -0.000001809 -0.000003009 -0.000000693 20 6 -0.000001131 -0.000000706 -0.000000466 21 6 -0.000001217 -0.000000885 -0.000000537 22 6 -0.000001648 -0.000001531 -0.000000686 23 6 -0.000001882 -0.000002003 -0.000000899 24 6 -0.000001669 -0.000001854 -0.000000903 25 6 -0.000001455 -0.000001122 -0.000000750 26 6 0.000000605 0.000000718 0.000000335 27 6 0.000000400 0.000000386 0.000000122 28 6 0.000000580 0.000000679 0.000000321 29 6 0.000001101 0.000001279 0.000000491 30 6 0.000001338 0.000001647 0.000000566 31 6 0.000001038 0.000001393 0.000000517 32 1 0.000001968 -0.000001847 0.000000929 33 1 0.000002190 0.000000562 0.000001035 34 1 -0.000000344 -0.000000346 -0.000000141 35 1 0.000000221 0.000001631 0.000000099 36 1 -0.000000699 0.000000755 -0.000000338 37 1 -0.000000957 -0.000000545 -0.000000454 38 1 -0.000001542 -0.000001755 -0.000000689 39 1 -0.000001910 -0.000002249 -0.000000922 40 1 -0.000001371 -0.000000993 -0.000000655 41 1 -0.000000012 -0.000000089 -0.000000012 42 1 0.000001252 0.000001489 0.000000596 43 1 0.000001694 0.000002118 0.000000797 44 1 0.000001190 0.000000744 0.000000572 45 1 0.000000741 -0.000000124 0.000000347 46 1 -0.000001098 0.000000821 -0.000000518 47 1 -0.000001080 0.000001771 -0.000000508 48 1 -0.000000611 0.000001568 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000062 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= 3.96D-11 DEPred=-5.75D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00137 0.00180 0.00281 0.00358 0.00690 Eigenvalues --- 0.00857 0.01141 0.01337 0.01692 0.01743 Eigenvalues --- 0.01832 0.01875 0.01937 0.02113 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02256 0.02268 0.02278 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02336 0.02432 Eigenvalues --- 0.02518 0.02641 0.02907 0.03751 0.04575 Eigenvalues --- 0.04963 0.05027 0.05366 0.05475 0.05589 Eigenvalues --- 0.05702 0.05989 0.06478 0.06745 0.07299 Eigenvalues --- 0.07647 0.08187 0.08372 0.09546 0.12784 Eigenvalues --- 0.14716 0.15601 0.15808 0.15924 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16089 0.16189 0.16767 0.17216 Eigenvalues --- 0.19099 0.19560 0.20935 0.22041 0.22260 Eigenvalues --- 0.22819 0.22942 0.23040 0.23809 0.24150 Eigenvalues --- 0.24405 0.24615 0.24901 0.24988 0.25012 Eigenvalues --- 0.25618 0.25737 0.25941 0.26214 0.27569 Eigenvalues --- 0.29660 0.29792 0.30418 0.30884 0.32269 Eigenvalues --- 0.33569 0.34436 0.34810 0.34990 0.35038 Eigenvalues --- 0.35117 0.35166 0.35416 0.35856 0.35952 Eigenvalues --- 0.35991 0.36024 0.36029 0.36050 0.36202 Eigenvalues --- 0.36476 0.36484 0.36541 0.37285 0.38369 Eigenvalues --- 0.39186 0.41045 0.41752 0.42590 0.42932 Eigenvalues --- 0.43505 0.44121 0.46126 0.46247 0.47138 Eigenvalues --- 0.47275 0.47528 0.47794 0.48042 0.48338 Eigenvalues --- 0.48826 0.50126 0.50860 0.52214 0.52822 Eigenvalues --- 0.53156 0.53701 0.54911 0.56086 0.60916 Eigenvalues --- 0.64108 0.69624 1.29248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.08870129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21665 0.78335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 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0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 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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=-2.932080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092289 6.695092 2 9 0 -1.721945 11.017708 3.033573 3 9 0 2.311680 9.208280 -0.085587 4 8 0 1.182235 8.320714 4.471589 5 7 0 1.081378 11.279532 4.988728 6 7 0 2.355797 11.068390 5.374954 7 7 0 2.181683 13.006234 4.224084 8 7 0 -0.474762 7.323552 6.509809 9 7 0 3.565058 4.010544 12.040686 10 6 0 2.971517 12.130625 4.894055 11 6 0 0.999565 12.431912 4.301578 12 6 0 0.044968 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247079 7.079948 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169442 7.369966 8.065336 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814062 4.523577 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192549 6.308620 10.084390 22 6 0 0.700498 5.696720 10.942111 23 6 0 1.887082 5.154649 10.438774 24 6 0 2.164373 5.234357 9.071830 25 6 0 1.261867 5.845931 8.221756 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217017 9.191707 1.985633 28 6 0 1.306610 9.651812 0.684946 29 6 0 0.400635 10.547858 0.149012 30 6 0 -0.631536 11.001407 0.958248 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028140 12.282162 5.038548 33 1 0 0.071165 12.800429 3.897914 34 1 0 1.026356 7.880752 5.322889 35 1 0 -2.084114 8.960744 4.117924 36 1 0 -2.727433 7.222458 8.973522 37 1 0 -1.096392 6.741458 10.489470 38 1 0 0.491445 5.641175 12.000466 39 1 0 3.081886 4.815658 8.684647 40 1 0 1.469394 5.902960 7.163664 41 1 0 1.944190 8.496024 2.372372 42 1 0 0.507747 10.883005 -0.871663 43 1 0 -1.364383 11.708314 0.598532 44 1 0 -0.909879 10.827893 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389456 6.452571 3.715212 47 1 0 -2.156667 6.498618 3.621126 48 1 0 -1.184049 7.378479 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378415 3.427799 5.617152 3.005363 0.000000 6 N 6.183119 4.702405 5.768836 3.121384 1.348293 7 N 7.488899 4.539809 5.745835 4.797318 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514979 9 N 9.329650 12.576996 13.252694 9.030318 10.427702 10 C 7.350858 5.169967 5.811396 4.230299 2.075077 11 C 6.306624 3.318799 5.600059 4.118765 1.344191 12 C 3.965637 2.910616 5.887941 2.415635 1.440378 13 C 3.993358 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753789 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942900 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465308 12.342623 8.000896 9.421261 20 C 3.976222 7.543758 9.507661 4.791884 6.230384 21 C 4.690739 8.615601 10.867733 6.118994 7.231779 22 C 6.061743 9.834944 11.684908 6.998934 8.170411 23 C 6.750406 10.111258 11.286026 6.791765 8.238104 24 C 6.282665 9.220150 9.983588 5.626048 7.374872 25 C 4.970313 7.909972 9.023272 4.493846 6.325272 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634353 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820818 2.344404 3.601030 4.776970 4.388188 31 C 5.519013 1.357241 4.053578 3.666246 3.354641 32 H 8.264887 6.219505 6.217053 4.910569 3.113062 33 H 6.230804 2.672157 5.813065 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347200 4.019380 36 H 2.444969 7.120247 10.554790 6.062926 6.844375 37 H 4.413351 8.617890 11.381212 6.625789 7.456203 38 H 6.757349 10.686972 12.732249 8.021291 9.016848 39 H 7.105369 9.668343 9.838970 5.800340 7.709962 40 H 4.910262 7.307732 8.011630 3.629774 5.812781 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901735 43 H 7.252864 2.556210 4.497958 5.741225 5.043751 44 H 3.699617 2.319879 6.397017 3.345311 2.052568 45 H 3.617291 3.891601 6.706826 2.576926 2.053897 46 H 4.227864 4.804231 5.416285 2.555832 5.204301 47 H 3.541564 4.577814 6.406880 3.897638 5.934004 48 H 4.647245 3.726994 4.682562 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676385 0.000000 9 N 9.783020 11.997309 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833390 0.000000 11 C 2.202429 1.316532 5.757193 11.721561 2.080961 12 C 2.436013 3.585712 3.288428 9.918941 3.463417 13 C 3.210064 4.413990 2.959540 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135378 10.288305 6.730759 16 C 4.958175 6.459732 1.300751 8.866555 6.177226 17 C 6.433839 8.090428 2.300817 7.744263 7.690927 18 C 5.710566 7.604184 1.376174 6.844784 7.016962 19 C 8.855301 11.078856 6.466605 1.158954 9.960684 20 C 6.186066 8.270713 2.455428 5.378699 7.481504 21 C 7.164375 9.210765 3.726575 4.819529 8.417044 22 C 7.911263 10.037668 4.865503 3.500823 9.117655 23 C 7.799635 10.017812 5.071412 2.586639 8.976868 24 C 6.909376 9.159859 4.230097 3.503391 8.103320 25 C 6.047730 8.252114 2.851317 4.822609 7.313951 26 C 3.657749 4.167874 4.416633 11.330326 4.285458 27 C 4.038100 4.526794 5.178830 11.552568 4.491595 28 C 5.010355 4.954129 6.520974 12.879337 5.160720 29 C 5.603935 5.081532 7.184860 13.934201 5.624058 30 C 5.332535 4.753864 6.661157 13.758779 5.454145 31 C 4.410860 4.285669 5.338139 12.518360 4.806619 32 H 2.093596 2.144069 6.857737 10.847306 1.077169 33 H 3.225082 2.145468 6.092308 12.480950 3.138945 34 H 3.454151 5.367748 1.993140 8.157961 4.693503 35 H 5.072978 5.879991 3.315346 10.917316 6.017469 36 H 7.319843 8.950343 3.339854 7.701905 8.556295 37 H 7.536460 9.447130 4.069762 5.620790 8.769246 38 H 8.765151 10.843113 5.823338 3.479609 9.938047 39 H 7.111816 9.369766 4.865100 3.484919 8.239509 40 H 5.537767 7.720427 2.495066 5.635459 6.796419 41 H 3.975171 4.881315 4.934005 10.780679 4.541432 42 H 6.516892 5.768605 8.253555 14.943448 6.392983 43 H 6.087976 5.234865 7.413552 14.645065 6.117997 44 H 3.279277 3.905402 3.766908 10.645119 4.105479 45 H 2.600897 4.193050 2.688219 8.939087 3.801599 46 H 5.621116 7.058344 2.928423 9.534946 6.702694 47 H 6.657406 7.844355 3.442936 10.479391 7.722572 48 H 5.897776 6.796855 4.135519 11.231570 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059163 4.642822 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243119 3.657464 4.328555 19 C 10.729665 8.843145 8.893759 8.885360 9.193359 20 C 7.539972 5.241857 5.256239 4.914149 5.440379 21 C 8.506278 6.291219 6.504418 6.129368 6.731577 22 C 9.463030 7.367342 7.566666 7.320516 7.834364 23 C 9.560933 7.552862 7.595342 7.511086 7.870380 24 C 8.713029 6.706152 6.560954 6.562506 6.804676 25 C 7.668882 5.507041 5.307299 5.204429 5.504007 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664424 2.621647 1.920090 2.500077 3.033647 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928177 5.584991 5.825538 4.937371 5.690478 37 H 8.663967 6.453010 6.799785 6.301029 7.018438 38 H 10.278384 8.231766 8.528932 8.252393 8.813451 39 H 9.030763 7.163002 6.898060 7.032284 7.137700 40 H 7.144193 5.016984 4.583679 4.572018 4.725238 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909124 8.511750 12.921322 9.526841 30 C 5.825330 8.127928 7.909870 12.698404 9.050877 31 C 4.495996 6.775067 6.558803 11.439566 7.717104 32 H 7.044164 8.467653 7.696365 10.057637 7.993660 33 H 5.482363 7.202615 7.028130 11.452176 8.019004 34 H 2.496700 4.242056 3.231403 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583196 2.142991 41 H 4.854062 7.113355 6.283598 9.830539 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468630 8.673094 8.597228 13.567630 9.808978 44 H 3.048892 4.665109 4.601950 9.545444 5.747021 45 H 2.623882 3.921973 3.447468 7.860577 4.309534 46 H 2.745581 4.788898 4.146487 8.476581 5.019927 47 H 2.700005 4.528842 4.396400 9.376466 5.559555 48 H 3.427346 5.714996 5.377458 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012774 9.055340 9.014340 7.910062 6.698293 27 C 8.711425 9.628095 9.391614 8.171431 7.077108 28 C 10.088308 11.009975 10.756327 9.517851 8.443355 29 C 10.818260 11.836995 11.712192 10.533790 9.381846 30 C 10.271388 11.383827 11.419649 10.339544 9.106177 31 C 8.914023 10.045516 10.136032 9.105272 7.844617 32 H 8.885828 9.449514 9.195000 8.331419 7.694813 33 H 8.971377 10.023944 10.224400 9.401934 8.275169 34 H 5.160351 6.037536 5.860441 4.727901 3.549563 35 H 6.797830 8.060859 8.379135 7.515103 6.143215 36 H 2.914578 4.237208 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296120 9.100730 8.731259 7.454508 6.457852 42 H 11.893297 12.903487 12.753142 11.555289 10.422624 43 H 10.977768 12.140536 12.261848 11.232142 9.968865 44 H 6.694143 7.868467 8.214043 7.466079 6.219106 45 H 5.285876 6.338294 6.570766 5.815829 4.650900 46 H 6.373847 7.347610 7.216198 6.058006 4.837750 47 H 6.757784 7.899573 8.039806 7.069647 5.768724 48 H 7.786300 8.873262 8.855655 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768823 6.330416 6.324694 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032101 36 H 7.235581 8.262397 9.532877 9.935546 9.105923 37 H 8.310928 9.147176 10.505868 11.120020 10.450236 38 H 10.030584 10.650333 12.032900 12.827343 12.325734 39 H 8.136488 8.216101 9.514999 10.625643 10.571197 40 H 5.880840 6.139344 7.486933 8.480723 8.301520 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721684 5.487568 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335163 5.210198 0.000000 35 H 2.797453 7.017052 4.408720 3.506187 0.000000 36 H 7.756714 9.312486 8.044110 5.277443 5.197338 37 H 9.075171 9.309822 9.029005 5.700668 6.818902 38 H 10.973173 10.250816 10.820485 7.063418 8.932385 39 H 9.408831 8.362901 9.784366 4.992136 8.045138 40 H 7.096852 7.194270 7.758560 2.737955 5.590527 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020072 5.159069 6.903257 5.942122 43 H 2.128750 7.008733 3.760244 6.533407 4.522530 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252348 46 H 4.351816 7.433069 6.367171 2.574656 3.053682 47 H 4.501207 8.585471 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754170 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278103 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294785 4.942074 4.287950 0.000000 40 H 4.757102 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843694 10.146961 7.394880 5.468627 42 H 10.990617 12.198403 13.898516 11.608702 9.502215 43 H 9.597982 11.071230 13.048309 11.517954 9.210504 44 H 5.527604 6.688008 8.668000 8.014691 5.811908 45 H 4.821172 5.458687 7.180100 6.351099 4.310333 46 H 5.805918 6.817168 8.371366 6.278931 3.955909 47 H 5.431193 6.953941 8.829554 7.477568 5.104184 48 H 6.719104 8.079160 9.864363 7.988278 5.618656 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675886232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277599990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2907 2706. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000201 0.000001406 -0.000000122 2 9 0.000001343 0.000001686 0.000000607 3 9 0.000000392 0.000000330 0.000000158 4 8 -0.000000100 -0.000000200 -0.000000049 5 7 0.000001416 -0.000000216 0.000000647 6 7 0.000001381 -0.000001077 0.000000660 7 7 0.000002317 -0.000000691 0.000001125 8 7 -0.000000622 0.000000148 -0.000000282 9 7 -0.000002378 -0.000003372 -0.000001100 10 6 0.000001938 -0.000001237 0.000000901 11 6 0.000002100 -0.000000060 0.000000976 12 6 0.000000933 0.000000193 0.000000443 13 6 0.000000321 0.000000453 0.000000126 14 6 -0.000000118 0.000001112 -0.000000049 15 6 -0.000000769 0.000001337 -0.000000364 16 6 -0.000000402 0.000000879 -0.000000236 17 6 -0.000000587 0.000000666 -0.000000292 18 6 -0.000000792 0.000000028 -0.000000275 19 6 -0.000002129 -0.000002777 -0.000000991 20 6 -0.000001134 -0.000000669 -0.000000553 21 6 -0.000001186 -0.000000852 -0.000000629 22 6 -0.000001541 -0.000001542 -0.000000680 23 6 -0.000001777 -0.000002074 -0.000000852 24 6 -0.000001749 -0.000001871 -0.000000868 25 6 -0.000001477 -0.000001164 -0.000000633 26 6 0.000000575 0.000000770 0.000000255 27 6 0.000000339 0.000000405 0.000000195 28 6 0.000000602 0.000000673 0.000000296 29 6 0.000001068 0.000001304 0.000000497 30 6 0.000001305 0.000001630 0.000000654 31 6 0.000001090 0.000001342 0.000000509 32 1 0.000001990 -0.000001853 0.000000945 33 1 0.000002297 0.000000516 0.000001080 34 1 -0.000000337 -0.000000336 -0.000000156 35 1 0.000000242 0.000001608 0.000000112 36 1 -0.000000691 0.000000751 -0.000000338 37 1 -0.000000940 -0.000000493 -0.000000437 38 1 -0.000001530 -0.000001711 -0.000000699 39 1 -0.000001965 -0.000002276 -0.000000918 40 1 -0.000001386 -0.000001039 -0.000000653 41 1 -0.000000004 -0.000000083 -0.000000006 42 1 0.000001262 0.000001490 0.000000582 43 1 0.000001698 0.000002111 0.000000790 44 1 0.000001228 0.000000723 0.000000574 45 1 0.000000739 -0.000000122 0.000000361 46 1 -0.000001091 0.000000816 -0.000000518 47 1 -0.000001066 0.000001781 -0.000000509 48 1 -0.000000603 0.000001558 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 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= -2.36D-11 DEPred=-2.93D-11 R= 8.06D-01 Trust test= 8.06D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 Eigenvalues --- 0.00166 0.00205 0.00275 0.00343 0.00686 Eigenvalues --- 0.00856 0.01141 0.01341 0.01690 0.01730 Eigenvalues --- 0.01829 0.01873 0.01936 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02278 0.02283 Eigenvalues --- 0.02300 0.02315 0.02317 0.02335 0.02432 Eigenvalues --- 0.02518 0.02641 0.02906 0.03746 0.04577 Eigenvalues --- 0.04884 0.05009 0.05368 0.05456 0.05589 Eigenvalues --- 0.05702 0.05997 0.06470 0.06738 0.07199 Eigenvalues --- 0.07566 0.08190 0.08309 0.09542 0.12782 Eigenvalues --- 0.14658 0.15547 0.15807 0.15922 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16025 0.16085 0.16179 0.16752 0.17213 Eigenvalues --- 0.19077 0.19572 0.20942 0.22038 0.22192 Eigenvalues --- 0.22806 0.22895 0.23066 0.23810 0.24134 Eigenvalues --- 0.24414 0.24619 0.24891 0.24987 0.25009 Eigenvalues --- 0.25516 0.25737 0.25935 0.26220 0.27564 Eigenvalues --- 0.29594 0.29794 0.30416 0.30876 0.32280 Eigenvalues --- 0.33579 0.34438 0.34800 0.34989 0.35036 Eigenvalues --- 0.35115 0.35161 0.35416 0.35856 0.35952 Eigenvalues --- 0.35990 0.36024 0.36029 0.36047 0.36199 Eigenvalues --- 0.36475 0.36485 0.36542 0.37286 0.38414 Eigenvalues --- 0.39137 0.40969 0.41639 0.42602 0.42923 Eigenvalues --- 0.43460 0.44111 0.46134 0.46259 0.47133 Eigenvalues --- 0.47271 0.47522 0.47794 0.48046 0.48339 Eigenvalues --- 0.48829 0.49989 0.50889 0.52175 0.52813 Eigenvalues --- 0.53136 0.53698 0.54901 0.56071 0.60904 Eigenvalues --- 0.64029 0.69478 1.29180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.03054045D-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: 0.80661 0.19339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 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-0.00000 0.00062 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 -0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.453860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092292 6.695093 2 9 0 -1.721946 11.017706 3.033572 3 9 0 2.311682 9.208282 -0.085586 4 8 0 1.182236 8.320715 4.471589 5 7 0 1.081377 11.279533 4.988728 6 7 0 2.355795 11.068392 5.374954 7 7 0 2.181680 13.006236 4.224085 8 7 0 -0.474762 7.323551 6.509808 9 7 0 3.565057 4.010540 12.040685 10 6 0 2.971514 12.130628 4.894056 11 6 0 0.999562 12.431913 4.301578 12 6 0 0.044967 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252579 8.310137 4.388829 15 6 0 -1.247076 7.079947 3.480819 16 6 0 -1.420927 7.886515 5.817135 17 6 0 -2.169440 7.369968 8.065337 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814061 4.523575 11.322371 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192546 6.308627 10.084391 22 6 0 0.700501 5.696726 10.942112 23 6 0 1.887081 5.154647 10.438774 24 6 0 2.164369 5.234349 9.071828 25 6 0 1.261864 5.845924 8.221755 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191708 1.985634 28 6 0 1.306611 9.651813 0.684947 29 6 0 0.400636 10.547858 0.149012 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539230 2.255861 32 1 0 4.028137 12.282167 5.038549 33 1 0 0.071161 12.800429 3.897915 34 1 0 1.026357 7.880752 5.322889 35 1 0 -2.084113 8.960742 4.117923 36 1 0 -2.727431 7.222462 8.973523 37 1 0 -1.096386 6.741470 10.489472 38 1 0 0.491450 5.641185 12.000467 39 1 0 3.081879 4.815644 8.684645 40 1 0 1.469388 5.902948 7.163661 41 1 0 1.944192 8.496026 2.372373 42 1 0 0.507748 10.883006 -0.871663 43 1 0 -1.364383 11.708313 0.598532 44 1 0 -0.909881 10.827892 5.198373 45 1 0 0.190827 9.913831 6.237838 46 1 0 -0.389454 6.452570 3.715213 47 1 0 -2.156664 6.498616 3.621126 48 1 0 -1.184046 7.378477 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378411 3.427798 5.617152 3.005363 0.000000 6 N 6.183117 4.702404 5.768835 3.121385 1.348293 7 N 7.488896 4.539809 5.745835 4.797318 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514980 9 N 9.329650 12.576997 13.252695 9.030319 10.427704 10 C 7.350855 5.169967 5.811395 4.230300 2.075077 11 C 6.306620 3.318798 5.600059 4.118765 1.344191 12 C 3.965634 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991426 5.469353 2.902187 5.033091 16 C 1.732902 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230963 9.481424 5.005265 5.942897 18 C 2.538949 6.268496 8.773737 4.115048 5.456182 19 C 8.173507 11.465308 12.342623 8.000896 9.421263 20 C 3.976222 7.543758 9.507662 4.791884 6.230384 21 C 4.690739 8.615599 10.867732 6.118992 7.231775 22 C 6.061743 9.834942 11.684907 6.998932 8.170409 23 C 6.750406 10.111258 11.286026 6.791766 8.238105 24 C 6.282665 9.220152 9.983591 5.626050 7.374878 25 C 4.970312 7.909974 9.023275 4.493848 6.325278 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776970 4.388188 31 C 5.519012 1.357241 4.053578 3.666246 3.354640 32 H 8.264883 6.219504 6.217052 4.910570 3.113062 33 H 6.230800 2.672156 5.813066 4.650960 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415611 35 H 2.839518 2.353314 6.087181 3.347200 4.019380 36 H 2.444970 7.120245 10.554790 6.062925 6.844372 37 H 4.413351 8.617886 11.381210 6.625786 7.456195 38 H 6.757349 10.686969 12.732247 8.021288 9.016843 39 H 7.105369 9.668346 9.838974 5.800345 7.709971 40 H 4.910261 7.307736 8.011634 3.629780 5.812792 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901734 43 H 7.252862 2.556210 4.497958 5.741225 5.043751 44 H 3.699613 2.319880 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706826 2.576925 2.053897 46 H 4.227866 4.804232 5.416286 2.555832 5.204301 47 H 3.541568 4.577814 6.406881 3.897638 5.934004 48 H 4.647247 3.726995 4.682562 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783024 11.997313 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833394 0.000000 11 C 2.202429 1.316532 5.757193 11.721564 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210064 4.413990 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135377 10.288304 6.730760 16 C 4.958175 6.459732 1.300751 8.866555 6.177225 17 C 6.433837 8.090425 2.300817 7.744263 7.690924 18 C 5.710566 7.604183 1.376174 6.844784 7.016962 19 C 8.855304 11.078859 6.466605 1.158954 9.960687 20 C 6.186066 8.270714 2.455428 5.378699 7.481504 21 C 7.164370 9.210761 3.726575 4.819529 8.417039 22 C 7.911260 10.037665 4.865503 3.500823 9.117652 23 C 7.799637 10.017814 5.071412 2.586639 8.976871 24 C 6.909384 9.159866 4.230097 3.503391 8.103328 25 C 6.047738 8.252121 2.851318 4.822609 7.313959 26 C 3.657749 4.167874 4.416633 11.330327 4.285458 27 C 4.038100 4.526794 5.178831 11.552569 4.491595 28 C 5.010355 4.954129 6.520975 12.879338 5.160719 29 C 5.603934 5.081531 7.184860 13.934202 5.624057 30 C 5.332535 4.753863 6.661157 13.758779 5.454144 31 C 4.410860 4.285668 5.338139 12.518361 4.806619 32 H 2.093596 2.144069 6.857738 10.847311 1.077169 33 H 3.225081 2.145468 6.092308 12.480952 3.138945 34 H 3.454152 5.367749 1.993140 8.157961 4.693504 35 H 5.072978 5.879990 3.315347 10.917316 6.017469 36 H 7.319840 8.950339 3.339854 7.701905 8.556291 37 H 7.536451 9.447120 4.069761 5.620791 8.769236 38 H 8.765145 10.843107 5.823337 3.479609 9.938041 39 H 7.111828 9.369778 4.865100 3.484919 8.239522 40 H 5.537780 7.720439 2.495067 5.635459 6.796432 41 H 3.975170 4.881315 4.934005 10.780679 4.541432 42 H 6.516892 5.768605 8.253555 14.943449 6.392982 43 H 6.087975 5.234864 7.413552 14.645066 6.117997 44 H 3.279277 3.905402 3.766908 10.645120 4.105479 45 H 2.600897 4.193050 2.688220 8.939089 3.801599 46 H 5.621116 7.058344 2.928421 9.534944 6.702695 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897775 6.796856 4.135518 11.231568 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059160 4.642819 4.775071 3.904006 4.685368 18 C 6.701575 4.261753 4.243119 3.657464 4.328555 19 C 10.729667 8.843146 8.893760 8.885360 9.193357 20 C 7.539972 5.241857 5.256239 4.914149 5.440378 21 C 8.506273 6.291215 6.504416 6.129367 6.731578 22 C 9.463027 7.367339 7.566664 7.320516 7.834364 23 C 9.560934 7.552863 7.595342 7.511086 7.870379 24 C 8.713036 6.706156 6.560957 6.562506 6.804673 25 C 7.668888 5.507046 5.307301 5.204430 5.504005 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573077 28 C 4.572008 4.768037 3.792937 4.697691 4.577414 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664425 2.621647 1.920090 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928173 5.584988 5.825537 4.937371 5.690479 37 H 8.663958 6.453003 6.799781 6.301027 7.018439 38 H 10.278378 8.231762 8.528930 8.252392 8.813451 39 H 9.030773 7.163009 6.898064 7.032285 7.137697 40 H 7.144204 5.016992 4.583684 4.572019 4.725234 41 H 4.483901 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040428 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709271 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276220 6.743219 27 C 4.831428 7.193722 6.540890 10.560146 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909123 8.511749 12.921322 9.526841 30 C 5.825330 8.127927 7.909870 12.698405 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044164 8.467650 7.696365 10.057642 7.993661 33 H 5.482362 7.202611 7.028129 11.452178 8.019004 34 H 2.496700 4.242056 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724497 2.720694 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583196 2.142991 41 H 4.854062 7.113355 6.283598 9.830540 6.939754 42 H 7.578837 9.968889 9.583965 13.944745 10.595664 43 H 6.468629 8.673093 8.597227 13.567630 9.808978 44 H 3.048891 4.665105 4.601949 9.545445 5.747021 45 H 2.623882 3.921970 3.447467 7.860579 4.309534 46 H 2.745581 4.788899 4.146487 8.476579 5.019926 47 H 2.700006 4.528844 4.396401 9.376464 5.559555 48 H 3.427346 5.714997 5.377458 10.154014 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012772 9.055339 9.014340 7.910065 6.698296 27 C 8.711424 9.628094 9.391614 8.171433 7.077110 28 C 10.088306 11.009974 10.756328 9.517853 8.443357 29 C 10.818258 11.836993 11.712192 10.533793 9.381848 30 C 10.271386 11.383826 11.419649 10.339546 9.106179 31 C 8.914021 10.045514 10.136032 9.105274 7.844619 32 H 8.885824 9.449511 9.195003 8.331429 7.694822 33 H 8.971373 10.023941 10.224402 9.401940 8.275175 34 H 5.160349 6.037534 5.860441 4.727903 3.549566 35 H 6.797830 8.060858 8.379135 7.515104 6.143215 36 H 2.914579 4.237209 5.264651 5.281285 4.286547 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100729 8.731260 7.454510 6.457854 42 H 11.893296 12.903485 12.753142 11.555291 10.422627 43 H 10.977766 12.140535 12.261848 11.232144 9.968867 44 H 6.694139 7.868464 8.214043 7.466083 6.219109 45 H 5.285872 6.338291 6.570766 5.815834 4.650905 46 H 6.373847 7.347610 7.216196 6.058003 4.837747 47 H 6.757785 7.899573 8.039804 7.069644 5.768720 48 H 7.786300 8.873262 8.855653 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330415 6.324693 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310925 9.147172 10.505865 11.120017 10.450232 38 H 10.030582 10.650331 12.032898 12.827341 12.325732 39 H 8.136492 8.216105 9.515002 10.625646 10.571201 40 H 5.880844 6.139349 7.486937 8.480727 8.301525 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615947 4.721685 5.487569 5.324600 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335164 5.210199 0.000000 35 H 2.797452 7.017052 4.408720 3.506187 0.000000 36 H 7.756712 9.312482 8.044106 5.277442 5.197338 37 H 9.075167 9.309812 9.028996 5.700665 6.818901 38 H 10.973170 10.250809 10.820479 7.063415 8.932385 39 H 9.408835 8.362917 9.784375 4.992140 8.045139 40 H 7.096856 7.194284 7.758569 2.737961 5.590528 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159069 6.903257 5.942122 43 H 2.128750 7.008732 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252349 46 H 4.351816 7.433070 6.367171 2.574655 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754171 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278106 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757101 4.283378 4.941617 2.468956 0.000000 41 H 8.186648 8.843691 10.146959 7.394884 5.468632 42 H 10.990616 12.198399 13.898514 11.608706 9.502219 43 H 9.597981 11.071226 13.048306 11.517958 9.210508 44 H 5.527601 6.688001 8.667995 8.014696 5.811915 45 H 4.821169 5.458679 7.180095 6.351106 4.310342 46 H 5.805919 6.817169 8.371367 6.278927 3.955904 47 H 5.431195 6.953945 8.829556 7.477563 5.104178 48 H 6.719105 8.079161 9.864363 7.988275 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439967 6.187651 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676090863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277804614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 525 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2565 2453. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 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 -0.000000159 0.000001381 -0.000000150 2 9 0.000001387 0.000001674 0.000000581 3 9 0.000000423 0.000000310 0.000000125 4 8 -0.000000099 -0.000000211 -0.000000067 5 7 0.000001303 -0.000000084 0.000000541 6 7 0.000001474 -0.000001154 0.000000735 7 7 0.000002177 -0.000000763 0.000001118 8 7 -0.000000553 0.000000133 -0.000000211 9 7 -0.000002322 -0.000003400 -0.000001050 10 6 0.000001983 -0.000001193 0.000000880 11 6 0.000002139 -0.000000011 0.000000984 12 6 0.000000890 0.000000158 0.000000451 13 6 0.000000323 0.000000481 0.000000094 14 6 -0.000000102 0.000001115 -0.000000027 15 6 -0.000000775 0.000001337 -0.000000376 16 6 -0.000000554 0.000000968 -0.000000321 17 6 -0.000000483 0.000000639 -0.000000354 18 6 -0.000000815 -0.000000043 -0.000000064 19 6 -0.000002083 -0.000002816 -0.000000939 20 6 -0.000001127 -0.000000657 -0.000000608 21 6 -0.000001206 -0.000000849 -0.000000786 22 6 -0.000001694 -0.000001500 -0.000000634 23 6 -0.000001766 -0.000002070 -0.000000885 24 6 -0.000001732 -0.000001815 -0.000001028 25 6 -0.000001576 -0.000001097 -0.000000565 26 6 0.000000548 0.000000811 0.000000206 27 6 0.000000293 0.000000411 0.000000249 28 6 0.000000597 0.000000668 0.000000321 29 6 0.000001044 0.000001326 0.000000481 30 6 0.000001284 0.000001625 0.000000723 31 6 0.000001116 0.000001311 0.000000529 32 1 0.000002002 -0.000001863 0.000000950 33 1 0.000002359 0.000000484 0.000001115 34 1 -0.000000336 -0.000000337 -0.000000143 35 1 0.000000257 0.000001596 0.000000121 36 1 -0.000000685 0.000000748 -0.000000355 37 1 -0.000000939 -0.000000532 -0.000000426 38 1 -0.000001533 -0.000001748 -0.000000668 39 1 -0.000001929 -0.000002262 -0.000000901 40 1 -0.000001357 -0.000001027 -0.000000637 41 1 0.000000001 -0.000000089 -0.000000014 42 1 0.000001267 0.000001490 0.000000570 43 1 0.000001707 0.000002111 0.000000784 44 1 0.000001257 0.000000717 0.000000577 45 1 0.000000747 -0.000000118 0.000000370 46 1 -0.000001089 0.000000813 -0.000000519 47 1 -0.000001065 0.000001778 -0.000000509 48 1 -0.000000603 0.000001554 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001114 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 0.000000052 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= 1.41D-11 DEPred=-1.45D-12 R=-9.70D+00 Trust test=-9.70D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 Eigenvalues --- 0.00150 0.00177 0.00280 0.00354 0.00692 Eigenvalues --- 0.00856 0.01141 0.01339 0.01692 0.01740 Eigenvalues --- 0.01833 0.01875 0.01937 0.02113 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02277 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02336 0.02432 Eigenvalues --- 0.02519 0.02642 0.02908 0.03751 0.04578 Eigenvalues --- 0.04952 0.05017 0.05376 0.05466 0.05591 Eigenvalues --- 0.05702 0.05990 0.06476 0.06752 0.07306 Eigenvalues --- 0.07624 0.08198 0.08371 0.09546 0.12785 Eigenvalues --- 0.14696 0.15612 0.15803 0.15924 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16024 0.16086 0.16185 0.16762 0.17237 Eigenvalues --- 0.19102 0.19553 0.20957 0.22039 0.22255 Eigenvalues --- 0.22818 0.22919 0.23057 0.23804 0.24142 Eigenvalues --- 0.24419 0.24620 0.24906 0.24988 0.25012 Eigenvalues --- 0.25597 0.25735 0.25941 0.26234 0.27568 Eigenvalues --- 0.29648 0.29806 0.30415 0.30879 0.32282 Eigenvalues --- 0.33534 0.34305 0.34793 0.34984 0.35037 Eigenvalues --- 0.35117 0.35160 0.35425 0.35854 0.35952 Eigenvalues --- 0.35990 0.36026 0.36029 0.36044 0.36198 Eigenvalues --- 0.36474 0.36492 0.36545 0.37268 0.38386 Eigenvalues --- 0.39188 0.41072 0.41698 0.42637 0.42922 Eigenvalues --- 0.43495 0.44115 0.46137 0.46287 0.47102 Eigenvalues --- 0.47273 0.47517 0.47787 0.48049 0.48341 Eigenvalues --- 0.48837 0.50056 0.50962 0.52243 0.52819 Eigenvalues --- 0.53160 0.53715 0.54917 0.56123 0.60906 Eigenvalues --- 0.63991 0.69307 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.92892600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50171265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 -0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13445 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 0.00000 0.00000 -0.00001 -0.00001 1.20416 D6 -0.89368 -0.00000 0.00000 -0.00002 -0.00002 -0.89369 D7 -2.97416 0.00000 0.00000 -0.00001 -0.00001 -2.97418 D8 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 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0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.140802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900749 8.092247 6.695081 2 9 0 -1.721926 11.017735 3.033593 3 9 0 2.311642 9.208251 -0.085608 4 8 0 1.182224 8.320690 4.471575 5 7 0 1.081414 11.279511 4.988721 6 7 0 2.355835 11.068346 5.374924 7 7 0 2.181731 13.006205 4.224078 8 7 0 -0.474766 7.323569 6.509817 9 7 0 3.565081 4.010611 12.040708 10 6 0 2.971562 12.130578 4.894028 11 6 0 0.999606 12.431899 4.301584 12 6 0 0.044993 10.310209 5.235656 13 6 0 0.064275 9.133265 4.230942 14 6 0 -1.252591 8.310151 4.388836 15 6 0 -1.247117 7.079967 3.480816 16 6 0 -1.420936 7.886519 5.817140 17 6 0 -2.169464 7.369923 8.065324 18 6 0 -0.874247 7.027256 7.792965 19 6 0 2.814078 4.523630 11.322390 20 6 0 0.071297 6.388396 8.713541 21 6 0 -0.192608 6.308526 10.084378 22 6 0 0.700446 5.696642 10.942103 23 6 0 1.887090 5.154683 10.438787 24 6 0 2.164433 5.234487 9.071859 25 6 0 1.261919 5.846044 8.221781 26 6 0 0.183825 9.635113 2.804464 27 6 0 1.216997 9.191690 1.985622 28 6 0 1.306586 9.651797 0.684936 29 6 0 0.400621 10.547859 0.149012 30 6 0 -0.631535 11.001422 0.958259 31 6 0 -0.717785 10.539244 2.255871 32 1 0 4.028190 12.282099 5.038505 33 1 0 0.071204 12.800433 3.897940 34 1 0 1.026350 7.880739 5.322881 35 1 0 -2.084118 8.960770 4.117942 36 1 0 -2.727464 7.222399 8.973502 37 1 0 -1.096501 6.741271 10.489445 38 1 0 0.491350 5.641022 12.000446 39 1 0 3.081992 4.815875 8.684691 40 1 0 1.469488 5.903144 7.163701 41 1 0 1.944162 8.495994 2.372352 42 1 0 0.507729 10.883008 -0.871663 43 1 0 -1.364374 11.708343 0.598551 44 1 0 -0.909848 10.827898 5.198386 45 1 0 0.190857 9.913819 6.237838 46 1 0 -0.389497 6.452580 3.715190 47 1 0 -2.156709 6.498645 3.621134 48 1 0 -1.184102 7.378505 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832659 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654764 4.216150 4.778207 0.000000 5 N 5.378469 3.427793 5.617152 3.005365 0.000000 6 N 6.183175 4.702396 5.768823 3.121381 1.348293 7 N 7.488955 4.539802 5.745844 4.797324 2.185601 8 N 2.551584 5.223639 7.403764 2.809679 4.514964 9 N 9.329653 12.576977 13.252702 9.030314 10.427656 10 C 7.350915 5.169958 5.811391 4.230301 2.075077 11 C 6.306677 3.318794 5.600072 4.118772 1.344191 12 C 3.965687 2.910615 5.887942 2.415636 1.440378 13 C 3.993378 2.859263 4.867122 1.402851 2.493024 14 C 2.843004 3.063979 5.790595 2.436243 3.824204 15 C 3.753759 3.991424 5.469345 2.902188 5.033090 16 C 1.732903 4.200385 7.107851 2.962345 4.296559 17 C 1.712920 6.230982 9.481427 5.005278 5.942943 18 C 2.538949 6.268501 8.773742 4.115055 5.456195 19 C 8.173510 11.465290 12.342630 8.000893 9.421221 20 C 3.976223 7.543755 9.507667 4.791888 6.230378 21 C 4.690738 8.615627 10.867764 6.119030 7.231842 22 C 6.061743 9.834960 11.684937 6.998963 8.170454 23 C 6.750409 10.111245 11.286033 6.791764 8.238072 24 C 6.282669 9.220108 9.983570 5.626011 7.374771 25 C 4.970317 7.909932 9.023252 4.493804 6.325174 26 C 5.199224 2.365593 3.614185 2.346010 2.877619 27 C 6.351662 3.615239 2.342758 2.634352 3.660052 28 C 7.500380 4.068643 1.341868 4.015713 4.606813 29 C 7.731759 3.612035 2.345549 4.925011 4.941820 30 C 6.820832 2.344404 3.601030 4.776969 4.388183 31 C 5.519031 1.357241 4.053578 3.666246 3.354636 32 H 8.264944 6.219495 6.217042 4.910569 3.113062 33 H 6.230852 2.672157 5.813088 4.650970 2.126860 34 H 4.165305 4.757583 5.715419 0.970864 3.415603 35 H 2.839519 2.353316 6.087182 3.347200 4.019378 36 H 2.444967 7.120267 10.554793 6.062940 6.844427 37 H 4.413349 8.617948 11.381264 6.625852 7.456333 38 H 6.757347 10.687005 12.732293 8.021336 9.016929 39 H 7.105374 9.668278 9.838930 5.800275 7.709805 40 H 4.910270 7.307664 8.011581 3.629682 5.812611 41 H 6.505548 4.498513 2.585327 2.240093 3.916336 42 H 8.755666 4.498948 2.583951 5.964110 5.901732 43 H 7.252880 2.556210 4.497958 5.741225 5.043746 44 H 3.699672 2.319879 6.397019 3.345311 2.052568 45 H 3.617350 3.891600 6.706826 2.576927 2.053898 46 H 4.227841 4.804226 5.416266 2.555829 5.204298 47 H 3.541513 4.577818 6.406876 3.897637 5.934004 48 H 4.647215 3.726988 4.682562 3.260526 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829455 6.676371 0.000000 9 N 9.782973 11.997253 7.608338 0.000000 10 C 1.318605 1.356241 6.131500 10.833336 0.000000 11 C 2.202429 1.316531 5.757178 11.721510 2.080961 12 C 2.436013 3.585712 3.288412 9.918905 3.463417 13 C 3.210059 4.413992 2.959534 9.974451 4.227989 14 C 4.647661 5.820192 2.465141 10.012350 5.717898 15 C 5.698779 6.886925 3.135398 10.288341 6.730758 16 C 4.958182 6.459739 1.300751 8.866557 6.177233 17 C 6.433888 8.090473 2.300816 7.744266 7.690976 18 C 5.710583 7.604196 1.376174 6.844786 7.016978 19 C 8.855261 11.078807 6.466607 1.158954 9.960637 20 C 6.186065 8.270707 2.455429 5.378701 7.481502 21 C 7.164454 9.210837 3.726582 4.819530 8.417125 22 C 7.911321 10.037718 4.865508 3.500824 9.117714 23 C 7.799605 10.017775 5.071413 2.586640 8.976833 24 C 6.909260 9.159742 4.230093 3.503392 8.103197 25 C 6.047618 8.252006 2.851311 4.822610 7.313836 26 C 3.657739 4.167876 4.416630 11.330318 4.285453 27 C 4.038089 4.526800 5.178830 11.552568 4.491591 28 C 5.010342 4.954135 6.520974 12.879338 5.160713 29 C 5.603921 5.081533 7.184859 13.934197 5.624049 30 C 5.332522 4.753861 6.661155 13.758768 5.454135 31 C 4.410849 4.285666 5.338135 12.518347 4.806611 32 H 2.093596 2.144069 6.857725 10.847249 1.077169 33 H 3.225081 2.145468 6.092293 12.480898 3.138945 34 H 3.454139 5.367744 1.993139 8.157956 4.693496 35 H 5.072974 5.879989 3.315345 10.917314 6.017466 36 H 7.319904 8.950398 3.339854 7.701912 8.556356 37 H 7.536613 9.447277 4.069774 5.620789 8.769405 38 H 8.765254 10.843210 5.823345 3.479609 9.938157 39 H 7.111628 9.369581 4.865093 3.484921 8.239308 40 H 5.537566 7.720242 2.495054 5.635458 6.796218 41 H 3.975162 4.881325 4.934006 10.780684 4.541432 42 H 6.516879 5.768607 8.253554 14.943446 6.392973 43 H 6.087963 5.234859 7.413549 14.645052 6.117986 44 H 3.279278 3.905401 3.766891 10.645081 4.105478 45 H 2.600900 4.193049 2.688200 8.939046 3.801601 46 H 5.621109 7.058342 2.928453 9.534996 6.702690 47 H 6.657402 7.844357 3.442953 10.479428 7.722571 48 H 5.897773 6.796858 4.135538 11.231610 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429405 1.547585 0.000000 14 C 4.697745 2.530032 1.560956 0.000000 15 C 5.862133 3.896598 2.549210 1.529014 0.000000 16 C 5.368092 2.891599 2.505245 1.499285 2.477731 17 C 7.059203 4.642858 4.775087 3.904005 4.685351 18 C 6.701584 4.261762 4.243125 3.657466 4.328561 19 C 10.729620 8.843114 8.893750 8.885365 9.193392 20 C 7.539963 5.241850 5.256239 4.914152 5.440395 21 C 8.506338 6.291266 6.504449 6.129378 6.731579 22 C 9.463069 7.367371 7.566689 7.320525 7.834373 23 C 9.560897 7.552836 7.595335 7.511091 7.870409 24 C 8.712926 6.706074 6.560915 6.562504 6.804721 25 C 7.668784 5.506962 5.307257 5.204427 5.504052 26 C 3.275497 2.526999 1.516899 2.515760 3.005631 27 C 3.988721 3.631446 2.524607 3.556883 3.573071 28 C 4.572018 4.768037 3.792937 4.697689 4.577407 29 C 4.599157 5.104596 4.333169 5.071149 5.083526 30 C 3.985563 4.385384 3.832051 4.404260 4.703195 31 C 3.273609 3.084381 2.547410 3.131200 3.707732 32 H 3.120547 4.448941 5.126396 6.639660 7.570828 33 H 1.077346 2.826904 3.682263 4.707021 5.885210 34 H 4.664421 2.621639 1.920089 2.500081 3.033660 35 H 4.646699 2.757424 2.158267 1.090012 2.154976 36 H 7.928225 5.585032 5.825555 4.937369 5.690458 37 H 8.664095 6.453110 6.799846 6.301046 7.018425 38 H 10.278463 8.231824 8.528971 8.252405 8.813452 39 H 9.030603 7.162884 6.897996 7.032278 7.137760 40 H 7.144028 5.016848 4.583599 4.572010 4.725304 41 H 4.483913 3.885451 2.719273 3.784174 3.663071 42 H 5.422499 6.151551 5.412470 6.114832 6.040420 43 H 4.452459 5.044188 4.676144 5.091803 5.453719 44 H 2.650110 1.086790 2.180974 2.666814 4.136519 45 H 3.277786 1.087552 2.157063 2.841496 4.207096 46 H 6.166501 4.169161 2.767306 2.156224 1.088145 47 H 6.754912 4.688518 3.499409 2.165260 1.088569 48 H 5.812573 4.236035 2.803510 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222856 1.367183 0.000000 19 C 7.717004 6.598906 5.685836 0.000000 20 C 3.586122 2.530730 1.466170 4.219750 0.000000 21 C 4.712555 3.018460 2.496353 3.709271 1.398292 22 C 5.963311 4.394555 3.763942 2.447043 2.416783 23 C 6.305996 5.195791 4.258155 1.427687 2.792065 24 C 5.520991 4.935166 3.752754 2.447907 2.416840 25 C 4.140477 3.757803 2.478377 3.711031 1.397696 26 C 3.835238 6.192391 5.727615 10.276213 6.743220 27 C 4.831427 7.193729 6.540895 10.560146 7.378074 28 C 6.074134 8.471128 7.884690 11.904876 8.754098 29 C 6.521386 8.909131 8.511754 12.921319 9.526843 30 C 5.825332 8.127939 7.909875 12.698396 9.050877 31 C 4.495999 6.775080 6.558807 11.439556 7.717104 32 H 7.044172 8.467705 7.696383 10.057590 7.993661 33 H 5.482368 7.202647 7.028135 11.452130 8.018992 34 H 2.496704 4.242070 3.231411 7.103539 3.825674 35 H 2.116861 4.256749 4.325282 9.776738 5.690558 36 H 3.480042 1.076064 2.205937 6.596159 2.931928 37 H 4.821545 2.724485 2.720697 4.572129 2.154556 38 H 6.850720 5.055118 4.635665 2.665219 3.396875 39 H 6.158576 5.872356 4.619221 2.667328 3.396754 40 H 3.755204 4.025710 2.674453 4.583195 2.142991 41 H 4.854061 7.113360 6.283603 9.830544 6.939760 42 H 7.578838 9.968896 9.583969 13.944744 10.595666 43 H 6.468632 8.673105 8.597232 13.567619 9.808977 44 H 3.048898 4.665143 4.601955 9.545410 5.747011 45 H 2.623892 3.922019 3.447479 7.860540 4.309525 46 H 2.745586 4.788890 4.146503 8.476628 5.019956 47 H 2.700000 4.528810 4.396398 9.376500 5.559566 48 H 3.427345 5.714981 5.377465 10.154053 6.478013 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398275 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012804 9.055364 9.014336 7.910029 6.698258 27 C 8.711457 9.628122 9.391616 8.171404 7.077079 28 C 10.088338 11.010002 10.756330 9.517826 8.443329 29 C 10.818289 11.837019 11.712191 10.533763 9.381818 30 C 10.271416 11.383849 11.419643 10.339511 9.106144 31 C 8.914051 10.045536 10.136024 9.105236 7.844581 32 H 8.885918 9.449581 9.194966 8.331288 7.694693 33 H 8.971426 10.023973 10.224364 9.401840 8.275080 34 H 5.160384 6.037562 5.860439 4.727866 3.549521 35 H 6.797836 8.060863 8.379133 7.515096 6.143207 36 H 2.914567 4.237203 5.264657 5.281299 4.286562 37 H 1.080912 2.127244 3.379593 3.861818 3.392032 38 H 2.141186 1.080233 2.150208 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138017 1.079759 41 H 8.296153 9.100760 8.731265 7.454484 6.457826 42 H 11.893326 12.903512 12.753142 11.555263 10.422598 43 H 10.977795 12.140556 12.261840 11.232107 9.968832 44 H 6.694182 7.868489 8.214014 7.466006 6.219033 45 H 5.285930 6.338326 6.570735 5.815739 4.650807 46 H 6.373859 7.347632 7.216241 6.058069 4.837812 47 H 6.757763 7.899565 8.039834 7.069707 5.768784 48 H 7.786306 8.873277 8.855688 7.735952 6.465868 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174613 5.174314 5.768811 6.330402 6.324680 33 H 3.350765 4.241796 4.665134 4.386008 3.517386 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235594 8.262405 9.532883 9.935553 9.105935 37 H 8.310986 9.147231 10.505922 11.120074 10.450292 38 H 10.030624 10.650376 12.032942 12.827384 12.325772 39 H 8.136430 8.216050 9.514951 10.625592 10.571141 40 H 5.880771 6.139282 7.486877 8.480667 8.301460 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185989 5.164013 5.224168 4.252793 45 H 3.444675 4.433483 5.669941 6.125342 5.452812 46 H 3.359559 3.615931 4.721666 5.487552 5.324587 47 H 3.997809 4.616198 5.527933 5.915379 5.449042 48 H 2.664454 3.042319 3.799657 4.217367 3.951505 31 32 33 34 35 31 C 0.000000 32 H 5.771038 0.000000 33 H 2.903769 4.150578 0.000000 34 H 4.417715 5.335155 5.210197 0.000000 35 H 2.797454 7.017048 4.408721 3.506188 0.000000 36 H 7.756728 9.312552 8.044149 5.277457 5.197335 37 H 9.075228 9.309994 9.029116 5.700725 6.818917 38 H 10.973210 10.250939 10.820550 7.063457 8.932393 39 H 9.408772 8.362683 9.784222 4.992076 8.045125 40 H 7.096786 7.194058 7.758414 2.737859 5.590514 41 H 3.357738 5.078005 4.935949 3.150641 4.414764 42 H 3.376615 7.020057 5.159088 6.903258 5.942123 43 H 2.128750 7.008718 3.760254 6.533407 4.522532 44 H 2.962871 5.150192 2.558225 3.528471 2.456102 45 H 4.131930 4.666077 3.717793 2.380884 3.252349 46 H 4.351806 7.433062 6.367173 2.574671 3.053681 47 H 4.501209 8.585468 6.689750 3.864969 2.512797 48 H 3.200022 7.614892 5.754177 3.670528 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.278071 0.000000 38 H 4.692964 2.452538 0.000000 39 H 6.294803 4.942074 4.287951 0.000000 40 H 4.757123 4.283379 4.941616 2.468954 0.000000 41 H 8.186654 8.843749 10.147005 7.394833 5.468565 42 H 10.990623 12.198456 13.898557 11.608654 9.502163 43 H 9.597995 11.071285 13.048345 11.517896 9.210445 44 H 5.527644 6.688099 8.668048 8.014582 5.811790 45 H 4.821223 5.458802 7.180163 6.350967 4.310178 46 H 5.805906 6.817165 8.371379 6.279010 3.955999 47 H 5.431153 6.953892 8.829530 7.477654 5.104283 48 H 6.719083 8.079154 9.864371 7.988338 5.618717 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380048 6.439949 6.187638 4.649091 4.322122 47 H 4.729271 6.819611 6.074928 4.773345 4.901186 48 H 3.322478 5.107255 4.707014 4.427714 4.772083 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392633 0.0703521 0.0656626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673452352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275166189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000025 -0.000026 0.000032 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000202 0.000001500 0.000000008 2 9 0.000001271 0.000001692 0.000000690 3 9 0.000000321 0.000000364 0.000000211 4 8 -0.000000017 -0.000000253 0.000000082 5 7 0.000001369 -0.000000448 0.000000768 6 7 0.000001340 -0.000000793 0.000000884 7 7 0.000002576 -0.000000530 0.000001391 8 7 -0.000000643 0.000000251 -0.000000504 9 7 -0.000002547 -0.000003288 -0.000001239 10 6 0.000001905 -0.000001410 0.000000490 11 6 0.000002014 -0.000000292 0.000000940 12 6 0.000001085 0.000000150 0.000000354 13 6 0.000000200 0.000000612 0.000000225 14 6 0.000000057 0.000001129 -0.000000094 15 6 -0.000000782 0.000001338 -0.000000283 16 6 -0.000000328 0.000000589 0.000000021 17 6 -0.000000866 0.000000706 -0.000000257 18 6 -0.000000813 0.000000173 -0.000000679 19 6 -0.000002165 -0.000002708 -0.000001095 20 6 -0.000001118 -0.000000685 -0.000000400 21 6 -0.000001122 -0.000000923 -0.000000335 22 6 -0.000001263 -0.000001626 -0.000000847 23 6 -0.000001821 -0.000002083 -0.000000684 24 6 -0.000001855 -0.000001903 -0.000000607 25 6 -0.000001207 -0.000001309 -0.000000763 26 6 0.000000711 0.000000611 0.000000283 27 6 0.000000448 0.000000315 0.000000138 28 6 0.000000529 0.000000746 0.000000202 29 6 0.000001196 0.000001227 0.000000491 30 6 0.000001341 0.000001616 0.000000583 31 6 0.000000952 0.000001495 0.000000439 32 1 0.000001986 -0.000001848 0.000000965 33 1 0.000002170 0.000000654 0.000000984 34 1 -0.000000359 -0.000000314 -0.000000246 35 1 0.000000175 0.000001653 0.000000076 36 1 -0.000000687 0.000000701 -0.000000287 37 1 -0.000000968 -0.000000433 -0.000000462 38 1 -0.000001524 -0.000001697 -0.000000779 39 1 -0.000002000 -0.000002262 -0.000000917 40 1 -0.000001430 -0.000001025 -0.000000679 41 1 -0.000000028 -0.000000036 0.000000024 42 1 0.000001267 0.000001481 0.000000616 43 1 0.000001671 0.000002126 0.000000808 44 1 0.000001165 0.000000748 0.000000547 45 1 0.000000741 -0.000000151 0.000000309 46 1 -0.000001110 0.000000824 -0.000000528 47 1 -0.000001083 0.000001782 -0.000000513 48 1 -0.000000551 0.000001534 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000072 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= 2.86D-11 DEPred=-3.14D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 Eigenvalues --- 0.00159 0.00228 0.00271 0.00351 0.00682 Eigenvalues --- 0.00862 0.01143 0.01345 0.01690 0.01736 Eigenvalues --- 0.01836 0.01881 0.01937 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02278 0.02283 Eigenvalues --- 0.02299 0.02315 0.02317 0.02336 0.02434 Eigenvalues --- 0.02519 0.02640 0.02908 0.03745 0.04577 Eigenvalues --- 0.04906 0.05011 0.05360 0.05455 0.05591 Eigenvalues --- 0.05702 0.05992 0.06471 0.06747 0.07224 Eigenvalues --- 0.07563 0.08199 0.08303 0.09538 0.12789 Eigenvalues --- 0.14681 0.15552 0.15813 0.15922 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16025 0.16089 0.16180 0.16760 0.17214 Eigenvalues --- 0.19109 0.19552 0.20978 0.22040 0.22193 Eigenvalues --- 0.22812 0.22883 0.23059 0.23803 0.24124 Eigenvalues --- 0.24405 0.24618 0.24896 0.24987 0.25011 Eigenvalues --- 0.25510 0.25740 0.25935 0.26252 0.27566 Eigenvalues --- 0.29589 0.29811 0.30366 0.30874 0.32275 Eigenvalues --- 0.33524 0.34222 0.34782 0.34983 0.35035 Eigenvalues --- 0.35118 0.35156 0.35425 0.35854 0.35952 Eigenvalues --- 0.35990 0.36025 0.36029 0.36045 0.36193 Eigenvalues --- 0.36470 0.36477 0.36525 0.37290 0.38386 Eigenvalues --- 0.39165 0.40897 0.41619 0.42642 0.42929 Eigenvalues --- 0.43462 0.44136 0.46136 0.46292 0.47119 Eigenvalues --- 0.47266 0.47533 0.47797 0.48046 0.48338 Eigenvalues --- 0.48828 0.49993 0.50917 0.52192 0.52824 Eigenvalues --- 0.53146 0.53704 0.54914 0.56067 0.60874 Eigenvalues --- 0.64000 0.69171 1.29102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.11097386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40814 0.59186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 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 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.815554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900733 8.092277 6.695089 2 9 0 -1.721938 11.017718 3.033580 3 9 0 2.311665 9.208268 -0.085595 4 8 0 1.182232 8.320706 4.471584 5 7 0 1.081391 11.279525 4.988725 6 7 0 2.355811 11.068376 5.374944 7 7 0 2.181701 13.006223 4.224080 8 7 0 -0.474764 7.323559 6.509812 9 7 0 3.565065 4.010565 12.040693 10 6 0 2.971533 12.130609 4.894045 11 6 0 0.999580 12.431907 4.301578 12 6 0 0.044978 10.310215 5.235655 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252583 8.310143 4.388832 15 6 0 -1.247092 7.079955 3.480819 16 6 0 -1.420931 7.886518 5.817138 17 6 0 -2.169449 7.369952 8.065333 18 6 0 -0.874240 7.027263 7.792966 19 6 0 2.814067 4.523595 11.322378 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192572 6.308583 10.084386 22 6 0 0.700477 5.696688 10.942108 23 6 0 1.887084 5.154660 10.438779 24 6 0 2.164395 5.234406 9.071841 25 6 0 1.261887 5.845974 8.221766 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217010 9.191701 1.985629 28 6 0 1.306600 9.651806 0.684942 29 6 0 0.400629 10.547857 0.149011 30 6 0 -0.631536 11.001412 0.958252 31 6 0 -0.717788 10.539235 2.255865 32 1 0 4.028158 12.282140 5.038532 33 1 0 0.071180 12.800430 3.897921 34 1 0 1.026354 7.880748 5.322886 35 1 0 -2.084115 8.960753 4.117930 36 1 0 -2.727444 7.222440 8.973515 37 1 0 -1.096434 6.741385 10.489461 38 1 0 0.491408 5.641114 12.000458 39 1 0 3.081926 4.815740 8.684663 40 1 0 1.469430 5.903031 7.163678 41 1 0 1.944180 8.496014 2.372365 42 1 0 0.507739 10.883005 -0.871664 43 1 0 -1.364380 11.708323 0.598539 44 1 0 -0.909868 10.827896 5.198378 45 1 0 0.190839 9.913827 6.237838 46 1 0 -0.389470 6.452573 3.715207 47 1 0 -2.156681 6.498628 3.621130 48 1 0 -1.184065 7.378487 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654756 4.216150 4.778208 0.000000 5 N 5.378433 3.427796 5.617153 3.005364 0.000000 6 N 6.183138 4.702402 5.768834 3.121383 1.348293 7 N 7.488918 4.539806 5.745838 4.797319 2.185601 8 N 2.551584 5.223643 7.403764 2.809682 4.514974 9 N 9.329652 12.576990 13.252698 9.030317 10.427687 10 C 7.350877 5.169964 5.811395 4.230299 2.075077 11 C 6.306642 3.318796 5.600063 4.118766 1.344191 12 C 3.965654 2.910615 5.887942 2.415636 1.440378 13 C 3.993365 2.859262 4.867123 1.402851 2.493024 14 C 2.843006 3.063978 5.790596 2.436244 3.824204 15 C 3.753779 3.991426 5.469349 2.902187 5.033091 16 C 1.732902 4.200382 7.107851 2.962345 4.296554 17 C 1.712920 6.230970 9.481425 5.005270 5.942915 18 C 2.538949 6.268498 8.773739 4.115051 5.456188 19 C 8.173508 11.465302 12.342626 8.000895 9.421248 20 C 3.976222 7.543757 9.507664 4.791886 6.230383 21 C 4.690739 8.615612 10.867745 6.119009 7.231805 22 C 6.061743 9.834951 11.684920 6.998945 8.170430 23 C 6.750407 10.111253 11.286029 6.791765 8.238094 24 C 6.282666 9.220134 9.983581 5.626034 7.374835 25 C 4.970314 7.909957 9.023265 4.493830 6.325235 26 C 5.199214 2.365593 3.614185 2.346011 2.877620 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500377 4.068643 1.341868 4.015713 4.606814 29 C 7.731753 3.612035 2.345549 4.925012 4.941822 30 C 6.820822 2.344404 3.601030 4.776969 4.388187 31 C 5.519019 1.357241 4.053578 3.666246 3.354639 32 H 8.264906 6.219501 6.217051 4.910569 3.113062 33 H 6.230821 2.672156 5.813072 4.650962 2.126860 34 H 4.165297 4.757584 5.715418 0.970864 3.415608 35 H 2.839519 2.353315 6.087181 3.347200 4.019380 36 H 2.444969 7.120253 10.554791 6.062931 6.844393 37 H 4.413350 8.617913 11.381233 6.625814 7.456254 38 H 6.757348 10.686986 12.732266 8.021309 9.016882 39 H 7.105371 9.668318 9.838955 5.800316 7.709903 40 H 4.910265 7.307705 8.011611 3.629739 5.812717 41 H 6.505546 4.498513 2.585328 2.240094 3.916335 42 H 8.755661 4.498949 2.583950 5.964111 5.901734 43 H 7.252869 2.556210 4.497958 5.741225 5.043749 44 H 3.699635 2.319879 6.397018 3.345311 2.052568 45 H 3.617312 3.891601 6.706826 2.576926 2.053897 46 H 4.227856 4.804230 5.416280 2.555832 5.204301 47 H 3.541547 4.577815 6.406878 3.897638 5.934004 48 H 4.647235 3.726994 4.682560 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676380 0.000000 9 N 9.783005 11.997292 7.608337 0.000000 10 C 1.318605 1.356241 6.131509 10.833373 0.000000 11 C 2.202429 1.316531 5.757188 11.721545 2.080961 12 C 2.436013 3.585712 3.288423 9.918929 3.463417 13 C 3.210063 4.413990 2.959538 9.974459 4.227989 14 C 4.647663 5.820191 2.465139 10.012346 5.717898 15 C 5.698782 6.886923 3.135384 10.288316 6.730759 16 C 4.958178 6.459735 1.300751 8.866555 6.177228 17 C 6.433856 8.090444 2.300816 7.744264 7.690944 18 C 5.710573 7.604189 1.376174 6.844785 7.016969 19 C 8.855288 11.078841 6.466606 1.158954 9.960669 20 C 6.186066 8.270712 2.455428 5.378700 7.481504 21 C 7.164406 9.210795 3.726578 4.819529 8.417077 22 C 7.911287 10.037690 4.865505 3.500824 9.117680 23 C 7.799625 10.017800 5.071412 2.586640 8.976857 24 C 6.909333 9.159816 4.230095 3.503391 8.103275 25 C 6.047689 8.252074 2.851315 4.822609 7.313908 26 C 3.657747 4.167874 4.416632 11.330324 4.285456 27 C 4.038098 4.526795 5.178831 11.552569 4.491594 28 C 5.010353 4.954131 6.520974 12.879338 5.160718 29 C 5.603932 5.081532 7.184859 13.934200 5.624055 30 C 5.332532 4.753862 6.661156 13.758775 5.454142 31 C 4.410857 4.285667 5.338137 12.518356 4.806616 32 H 2.093596 2.144069 6.857733 10.847288 1.077169 33 H 3.225081 2.145468 6.092303 12.480934 3.138945 34 H 3.454148 5.367746 1.993140 8.157959 4.693500 35 H 5.072977 5.879990 3.315346 10.917315 6.017468 36 H 7.319864 8.950363 3.339854 7.701908 8.556316 37 H 7.536519 9.447188 4.069767 5.620790 8.769309 38 H 8.765192 10.843154 5.823340 3.479609 9.938092 39 H 7.111746 9.369697 4.865097 3.484920 8.239434 40 H 5.537691 7.720357 2.495061 5.635458 6.796343 41 H 3.975169 4.881317 4.934006 10.780681 4.541432 42 H 6.516889 5.768606 8.253555 14.943448 6.392980 43 H 6.087972 5.234863 7.413551 14.645061 6.117994 44 H 3.279278 3.905402 3.766902 10.645107 4.105479 45 H 2.600898 4.193050 2.688213 8.939074 3.801600 46 H 5.621115 7.058343 2.928431 9.534961 6.702693 47 H 6.657405 7.844355 3.442942 10.479403 7.722571 48 H 5.897775 6.796855 4.135525 11.231582 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059177 4.642834 4.775078 3.904005 4.685361 18 C 6.701579 4.261757 4.243122 3.657465 4.328557 19 C 10.729651 8.843135 8.893757 8.885361 9.193369 20 C 7.539970 5.241855 5.256240 4.914150 5.440383 21 C 8.506303 6.291238 6.504431 6.129371 6.731576 22 C 9.463048 7.367355 7.566676 7.320520 7.834365 23 C 9.560922 7.552854 7.595340 7.511087 7.870389 24 C 8.712992 6.706123 6.560940 6.562505 6.804691 25 C 7.668846 5.507011 5.307283 5.204428 5.504022 26 C 3.275492 2.526999 1.516899 2.515760 3.005633 27 C 3.988713 3.631446 2.524607 3.556884 3.573074 28 C 4.572011 4.768037 3.792937 4.697689 4.577411 29 C 4.599152 5.104596 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404260 4.703199 31 C 3.273607 3.084382 2.547410 3.131199 3.707735 32 H 3.120547 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826905 3.682257 4.707018 5.885206 34 H 4.664423 2.621644 1.920090 2.500078 3.033650 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928194 5.585005 5.825544 4.937371 5.690471 37 H 8.664018 6.453049 6.799809 6.301036 7.018432 38 H 10.278417 8.231790 8.528948 8.252397 8.813449 39 H 9.030703 7.162958 6.898036 7.032281 7.137720 40 H 7.144130 5.016932 4.583649 4.572014 4.725261 41 H 4.483904 3.885451 2.719273 3.784176 3.663074 42 H 5.422494 6.151551 5.412470 6.114832 6.040425 43 H 4.452458 5.044189 4.676144 5.091803 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166501 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530729 1.466170 4.219749 0.000000 21 C 4.712552 3.018464 2.496353 3.709271 1.398292 22 C 5.963308 4.394556 3.763942 2.447043 2.416783 23 C 6.305995 5.195790 4.258154 1.427687 2.792064 24 C 5.520992 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831427 7.193724 6.540892 10.560146 7.378071 28 C 6.074134 8.471124 7.884687 11.904875 8.754095 29 C 6.521385 8.909126 8.511751 12.921321 9.526842 30 C 5.825331 8.127931 7.909872 12.698401 9.050877 31 C 4.495997 6.775072 6.558804 11.439563 7.717104 32 H 7.044167 8.467671 7.696372 10.057622 7.993662 33 H 5.482365 7.202627 7.028133 11.452162 8.019001 34 H 2.496702 4.242061 3.231406 7.103541 3.825672 35 H 2.116861 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724492 2.720695 4.572130 2.154555 38 H 6.850717 5.055121 4.635665 2.665218 3.396874 39 H 6.158579 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854062 7.113357 6.283600 9.830541 6.939756 42 H 7.578837 9.968891 9.583967 13.944745 10.595665 43 H 6.468630 8.673097 8.597229 13.567626 9.808978 44 H 3.048894 4.665120 4.601952 9.545432 5.747018 45 H 2.623885 3.921989 3.447473 7.860565 4.309531 46 H 2.745582 4.788894 4.146491 8.476595 5.019935 47 H 2.700004 4.528831 4.396399 9.376477 5.559558 48 H 3.427346 5.714991 5.377460 10.154026 6.477999 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055350 9.014339 7.910050 6.698280 27 C 8.711438 9.628106 9.391615 8.171420 7.077097 28 C 10.088320 11.009986 10.756329 9.517841 8.443345 29 C 10.818271 11.837005 11.712192 10.533780 9.381835 30 C 10.271399 11.383836 11.419647 10.339531 9.106164 31 C 8.914035 10.045524 10.136029 9.105258 7.844603 32 H 8.885864 9.449542 9.194990 8.331371 7.694769 33 H 8.971398 10.023958 10.224389 9.401900 8.275136 34 H 5.160364 6.037546 5.860441 4.727888 3.549547 35 H 6.797833 8.060861 8.379134 7.515100 6.143211 36 H 2.914574 4.237206 5.264654 5.281291 4.286554 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384857 3.861399 3.385377 2.138018 1.079759 41 H 8.296133 9.100742 8.731262 7.454499 6.457842 42 H 11.893309 12.903497 12.753142 11.555279 10.422614 43 H 10.977779 12.140544 12.261845 11.232128 9.968852 44 H 6.694159 7.868477 8.214033 7.466052 6.219078 45 H 5.285898 6.338308 6.570755 5.815796 4.650865 46 H 6.373848 7.347615 7.216210 6.058026 4.837770 47 H 6.757775 7.899569 8.039815 7.069668 5.768745 48 H 7.786301 8.873265 8.855664 7.735919 6.465838 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174320 5.768820 6.330412 6.324690 33 H 3.350755 4.241782 4.665118 4.385994 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936682 4.874414 4.944205 4.032101 36 H 7.235585 8.262400 9.532879 9.935548 9.105927 37 H 8.310951 9.147198 10.505889 11.120042 10.450258 38 H 10.030600 10.650350 12.032917 12.827360 12.325750 39 H 8.136466 8.216082 9.514980 10.625623 10.571176 40 H 5.880813 6.139320 7.486911 8.480701 8.301497 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615942 4.721679 5.487564 5.324596 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417715 5.335161 5.210197 0.000000 35 H 2.797453 7.017051 4.408721 3.506187 0.000000 36 H 7.756718 9.312509 8.044124 5.277448 5.197337 37 H 9.075194 9.309889 9.029050 5.700690 6.818908 38 H 10.973188 10.250866 10.820514 7.063433 8.932389 39 H 9.408808 8.362820 9.784313 4.992113 8.045133 40 H 7.096826 7.194190 7.758504 2.737918 5.590521 41 H 3.357738 5.078008 4.935935 3.150640 4.414764 42 H 3.376615 7.020068 5.159073 6.903257 5.942121 43 H 2.128750 7.008729 3.760246 6.533407 4.522530 44 H 2.962871 5.150192 2.558229 3.528475 2.456104 45 H 4.131930 4.666075 3.717796 2.380889 3.252349 46 H 4.351814 7.433067 6.367171 2.574660 3.053682 47 H 4.501208 8.585469 6.689745 3.864964 2.512795 48 H 3.200027 7.614892 5.754172 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843715 10.146978 7.394862 5.468603 42 H 10.990619 12.198424 13.898533 11.608684 9.502195 43 H 9.597986 11.071252 13.048323 11.517932 9.210481 44 H 5.527618 6.688044 8.668020 8.014650 5.811863 45 H 4.821190 5.458732 7.180126 6.351050 4.310274 46 H 5.805912 6.817164 8.371367 6.278958 3.955940 47 H 5.431179 6.953922 8.829544 7.477599 5.104221 48 H 6.719097 8.079157 9.864364 7.988297 5.618676 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439961 6.187647 4.649092 4.322118 47 H 4.729273 6.819611 6.074926 4.773344 4.901184 48 H 3.322473 5.107259 4.707020 4.427716 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675175360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276889131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000010 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3163 438. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000234 0.000001395 -0.000000066 2 9 0.000001278 0.000001708 0.000000648 3 9 0.000000322 0.000000360 0.000000217 4 8 -0.000000109 -0.000000197 -0.000000035 5 7 0.000001545 -0.000000440 0.000000824 6 7 0.000001265 -0.000000992 0.000000567 7 7 0.000002545 -0.000000625 0.000001155 8 7 -0.000000624 0.000000214 -0.000000448 9 7 -0.000002455 -0.000003310 -0.000001172 10 6 0.000001844 -0.000001256 0.000000879 11 6 0.000002054 -0.000000092 0.000000967 12 6 0.000001034 0.000000267 0.000000432 13 6 0.000000313 0.000000398 0.000000187 14 6 -0.000000112 0.000001127 -0.000000069 15 6 -0.000000778 0.000001334 -0.000000348 16 6 -0.000000244 0.000000754 -0.000000045 17 6 -0.000000803 0.000000725 -0.000000252 18 6 -0.000000826 0.000000143 -0.000000591 19 6 -0.000002246 -0.000002701 -0.000001118 20 6 -0.000001136 -0.000000693 -0.000000459 21 6 -0.000001171 -0.000000922 -0.000000312 22 6 -0.000001319 -0.000001652 -0.000000777 23 6 -0.000001783 -0.000002083 -0.000000766 24 6 -0.000001739 -0.000001914 -0.000000577 25 6 -0.000001252 -0.000001250 -0.000000769 26 6 0.000000635 0.000000691 0.000000326 27 6 0.000000404 0.000000386 0.000000113 28 6 0.000000633 0.000000674 0.000000239 29 6 0.000001100 0.000001272 0.000000525 30 6 0.000001338 0.000001650 0.000000544 31 6 0.000001032 0.000001400 0.000000480 32 1 0.000001978 -0.000001854 0.000000944 33 1 0.000002177 0.000000576 0.000001028 34 1 -0.000000344 -0.000000329 -0.000000171 35 1 0.000000226 0.000001622 0.000000094 36 1 -0.000000695 0.000000734 -0.000000313 37 1 -0.000000972 -0.000000481 -0.000000471 38 1 -0.000001549 -0.000001704 -0.000000781 39 1 -0.000002004 -0.000002235 -0.000000936 40 1 -0.000001412 -0.000001007 -0.000000682 41 1 -0.000000018 -0.000000079 0.000000005 42 1 0.000001258 0.000001488 0.000000600 43 1 0.000001690 0.000002118 0.000000798 44 1 0.000001174 0.000000738 0.000000571 45 1 0.000000722 -0.000000124 0.000000342 46 1 -0.000001088 0.000000815 -0.000000516 47 1 -0.000001062 0.000001789 -0.000000512 48 1 -0.000000596 0.000001561 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001114 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 0.000000041 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= -1.18D-11 DEPred=-3.82D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 Eigenvalues --- 0.00160 0.00182 0.00281 0.00351 0.00692 Eigenvalues --- 0.00851 0.01141 0.01339 0.01691 0.01737 Eigenvalues --- 0.01835 0.01877 0.01937 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02236 Eigenvalues --- 0.02245 0.02256 0.02268 0.02278 0.02283 Eigenvalues --- 0.02300 0.02316 0.02317 0.02337 0.02433 Eigenvalues --- 0.02519 0.02642 0.02906 0.03753 0.04577 Eigenvalues --- 0.04943 0.05015 0.05356 0.05468 0.05592 Eigenvalues --- 0.05702 0.05990 0.06474 0.06753 0.07318 Eigenvalues --- 0.07607 0.08193 0.08339 0.09548 0.12786 Eigenvalues --- 0.14686 0.15611 0.15812 0.15922 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16025 0.16093 0.16194 0.16763 0.17220 Eigenvalues --- 0.19112 0.19551 0.20957 0.22041 0.22232 Eigenvalues --- 0.22819 0.22928 0.23079 0.23807 0.24137 Eigenvalues --- 0.24401 0.24621 0.24895 0.24988 0.25011 Eigenvalues --- 0.25550 0.25739 0.25941 0.26247 0.27557 Eigenvalues --- 0.29626 0.29824 0.30375 0.30871 0.32291 Eigenvalues --- 0.33524 0.34285 0.34792 0.34985 0.35039 Eigenvalues --- 0.35119 0.35167 0.35429 0.35857 0.35952 Eigenvalues --- 0.35991 0.36024 0.36030 0.36049 0.36195 Eigenvalues --- 0.36474 0.36481 0.36535 0.37275 0.38371 Eigenvalues --- 0.39145 0.40975 0.41649 0.42577 0.42936 Eigenvalues --- 0.43502 0.44150 0.46135 0.46245 0.47150 Eigenvalues --- 0.47279 0.47545 0.47842 0.48043 0.48339 Eigenvalues --- 0.48828 0.50140 0.50909 0.52174 0.52813 Eigenvalues --- 0.53138 0.53715 0.54929 0.56076 0.60825 Eigenvalues --- 0.64043 0.69047 1.29177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.04928348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92054 0.07946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 -0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 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-0.00000 3.14086 D97 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 0.00000 -0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 -0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 -0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 -0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.369995D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900735 8.092274 6.695089 2 9 0 -1.721937 11.017719 3.033581 3 9 0 2.311665 9.208268 -0.085594 4 8 0 1.182230 8.320704 4.471584 5 7 0 1.081393 11.279523 4.988726 6 7 0 2.355812 11.068371 5.374943 7 7 0 2.181705 13.006220 4.224081 8 7 0 -0.474765 7.323559 6.509812 9 7 0 3.565069 4.010573 12.040693 10 6 0 2.971536 12.130604 4.894044 11 6 0 0.999583 12.431906 4.301580 12 6 0 0.044978 10.310214 5.235655 13 6 0 0.064275 9.133269 4.230943 14 6 0 -1.252585 8.310144 4.388833 15 6 0 -1.247095 7.079956 3.480818 16 6 0 -1.420932 7.886517 5.817138 17 6 0 -2.169452 7.369949 8.065332 18 6 0 -0.874241 7.027262 7.792965 19 6 0 2.814070 4.523600 11.322378 20 6 0 0.071301 6.388395 8.713538 21 6 0 -0.192574 6.308579 10.084385 22 6 0 0.700476 5.696686 10.942107 23 6 0 1.887086 5.154664 10.438778 24 6 0 2.164399 5.234413 9.071841 25 6 0 1.261890 5.845980 8.221766 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217009 9.191700 1.985629 28 6 0 1.306600 9.651806 0.684943 29 6 0 0.400630 10.547858 0.149012 30 6 0 -0.631535 11.001413 0.958253 31 6 0 -0.717788 10.539236 2.255865 32 1 0 4.028161 12.282134 5.038531 33 1 0 0.071182 12.800431 3.897923 34 1 0 1.026352 7.880746 5.322886 35 1 0 -2.084116 8.960755 4.117931 36 1 0 -2.727446 7.222436 8.973514 37 1 0 -1.096439 6.741377 10.489460 38 1 0 0.491405 5.641108 12.000456 39 1 0 3.081932 4.815752 8.684664 40 1 0 1.469435 5.903040 7.163679 41 1 0 1.944179 8.496012 2.372365 42 1 0 0.507741 10.883006 -0.871663 43 1 0 -1.364378 11.708326 0.598539 44 1 0 -0.909867 10.827896 5.198378 45 1 0 0.190838 9.913826 6.237838 46 1 0 -0.389475 6.452573 3.715205 47 1 0 -2.156686 6.498630 3.621129 48 1 0 -1.184069 7.378489 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832643 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654756 4.216151 4.778207 0.000000 5 N 5.378436 3.427797 5.617152 3.005363 0.000000 6 N 6.183141 4.702402 5.768830 3.121382 1.348293 7 N 7.488921 4.539807 5.745837 4.797319 2.185601 8 N 2.551584 5.223643 7.403763 2.809680 4.514973 9 N 9.329652 12.576987 13.252694 9.030314 10.427681 10 C 7.350880 5.169964 5.811392 4.230298 2.075077 11 C 6.306645 3.318798 5.600063 4.118767 1.344191 12 C 3.965657 2.910616 5.887941 2.415636 1.440378 13 C 3.993366 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063978 5.790596 2.436244 3.824204 15 C 3.753778 3.991425 5.469350 2.902188 5.033091 16 C 1.732903 4.200383 7.107852 2.962345 4.296555 17 C 1.712920 6.230972 9.481425 5.005270 5.942917 18 C 2.538949 6.268499 8.773738 4.115050 5.456187 19 C 8.173508 11.465300 12.342623 8.000892 9.421242 20 C 3.976222 7.543757 9.507663 4.791885 6.230381 21 C 4.690739 8.615613 10.867745 6.119009 7.231806 22 C 6.061743 9.834951 11.684919 6.998945 8.170429 23 C 6.750407 10.111252 11.286027 6.791763 8.238089 24 C 6.282667 9.220131 9.983578 5.626030 7.374827 25 C 4.970315 7.909954 9.023261 4.493826 6.325228 26 C 5.199216 2.365593 3.614185 2.346011 2.877620 27 C 6.351658 3.615239 2.342758 2.634352 3.660052 28 C 7.500378 4.068644 1.341868 4.015713 4.606813 29 C 7.731755 3.612035 2.345549 4.925011 4.941821 30 C 6.820825 2.344404 3.601030 4.776969 4.388186 31 C 5.519021 1.357241 4.053578 3.666246 3.354639 32 H 8.264908 6.219502 6.217047 4.910568 3.113062 33 H 6.230824 2.672158 5.813073 4.650963 2.126861 34 H 4.165297 4.757584 5.715418 0.970864 3.415607 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444969 7.120255 10.554791 6.062931 6.844395 37 H 4.413350 8.617916 11.381234 6.625816 7.456259 38 H 6.757348 10.686987 12.732266 8.021309 9.016883 39 H 7.105372 9.668314 9.838950 5.800311 7.709893 40 H 4.910265 7.307702 8.011607 3.629733 5.812707 41 H 6.505547 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901733 43 H 7.252871 2.556211 4.497958 5.741225 5.043749 44 H 3.699639 2.319879 6.397017 3.345311 2.052568 45 H 3.617314 3.891601 6.706826 2.576926 2.053898 46 H 4.227855 4.804230 5.416280 2.555832 5.204300 47 H 3.541545 4.577814 6.406878 3.897638 5.934004 48 H 4.647234 3.726992 4.682561 3.260520 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676379 0.000000 9 N 9.782997 11.997283 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833364 0.000000 11 C 2.202429 1.316532 5.757187 11.721538 2.080961 12 C 2.436013 3.585712 3.288422 9.918925 3.463417 13 C 3.210062 4.413990 2.959537 9.974456 4.227989 14 C 4.647662 5.820191 2.465139 10.012346 5.717898 15 C 5.698781 6.886924 3.135385 10.288318 6.730758 16 C 4.958178 6.459735 1.300751 8.866555 6.177228 17 C 6.433858 8.090446 2.300817 7.744265 7.690946 18 C 5.710572 7.604188 1.376174 6.844785 7.016968 19 C 8.855281 11.078833 6.466606 1.158954 9.960661 20 C 6.186064 8.270710 2.455429 5.378700 7.481501 21 C 7.164407 9.210796 3.726578 4.819529 8.417078 22 C 7.911286 10.037689 4.865506 3.500823 9.117679 23 C 7.799620 10.017794 5.071412 2.586639 8.976851 24 C 6.909324 9.159807 4.230095 3.503391 8.103265 25 C 6.047680 8.252066 2.851315 4.822609 7.313899 26 C 3.657745 4.167875 4.416631 11.330321 4.285455 27 C 4.038095 4.526795 5.178830 11.552565 4.491592 28 C 5.010350 4.954130 6.520974 12.879335 5.160716 29 C 5.603930 5.081531 7.184859 13.934197 5.624053 30 C 5.332531 4.753862 6.661156 13.758772 5.454141 31 C 4.410856 4.285667 5.338137 12.518353 4.806616 32 H 2.093596 2.144069 6.857731 10.847278 1.077169 33 H 3.225082 2.145468 6.092302 12.480927 3.138945 34 H 3.454146 5.367746 1.993139 8.157957 4.693499 35 H 5.072976 5.879990 3.315346 10.917315 6.017468 36 H 7.319866 8.950365 3.339854 7.701908 8.556318 37 H 7.536524 9.447193 4.069768 5.620789 8.769314 38 H 8.765194 10.843155 5.823341 3.479608 9.938093 39 H 7.111733 9.369684 4.865097 3.484920 8.239420 40 H 5.537678 7.720345 2.495060 5.635458 6.796330 41 H 3.975167 4.881317 4.934005 10.780678 4.541430 42 H 6.516887 5.768605 8.253554 14.943445 6.392978 43 H 6.087971 5.234863 7.413551 14.645058 6.117993 44 H 3.279278 3.905402 3.766902 10.645103 4.105479 45 H 2.600898 4.193050 2.688212 8.939069 3.801600 46 H 5.621113 7.058343 2.928432 9.534963 6.702692 47 H 6.657404 7.844356 3.442943 10.479407 7.722571 48 H 5.897773 6.796855 4.135525 11.231584 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059179 4.642836 4.775078 3.904005 4.685361 18 C 6.701579 4.261757 4.243121 3.657465 4.328557 19 C 10.729644 8.843131 8.893754 8.885361 9.193371 20 C 7.539968 5.241854 5.256239 4.914150 5.440385 21 C 8.506304 6.291240 6.504431 6.129372 6.731577 22 C 9.463047 7.367355 7.566675 7.320520 7.834366 23 C 9.560917 7.552851 7.595338 7.511087 7.870391 24 C 8.712984 6.706118 6.560937 6.562505 6.804694 25 C 7.668839 5.507007 5.307280 5.204428 5.504025 26 C 3.275493 2.526999 1.516899 2.515761 3.005633 27 C 3.988714 3.631446 2.524607 3.556884 3.573075 28 C 4.572011 4.768037 3.792937 4.697690 4.577411 29 C 4.599152 5.104596 4.333169 5.071150 5.083530 30 C 3.985560 4.385384 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126396 6.639661 7.570829 33 H 1.077347 2.826905 3.682258 4.707019 5.885207 34 H 4.664423 2.621644 1.920090 2.500078 3.033651 35 H 4.646699 2.757424 2.158267 1.090012 2.154976 36 H 7.928196 5.585007 5.825545 4.937371 5.690470 37 H 8.664023 6.453053 6.799812 6.301037 7.018432 38 H 10.278418 8.231791 8.528949 8.252398 8.813450 39 H 9.030692 7.162951 6.898031 7.032281 7.137724 40 H 7.144121 5.016925 4.583644 4.572014 4.725264 41 H 4.483904 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151550 5.412470 6.114833 6.040425 43 H 4.452459 5.044189 4.676144 5.091803 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166501 4.169162 2.767310 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276215 6.743219 27 C 4.831428 7.193725 6.540892 10.560143 7.378071 28 C 6.074134 8.471125 7.884687 11.904872 8.754094 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825331 8.127933 7.909872 12.698399 9.050877 31 C 4.495997 6.775073 6.558804 11.439561 7.717104 32 H 7.044167 8.467673 7.696371 10.057613 7.993659 33 H 5.482366 7.202629 7.028133 11.452156 8.019000 34 H 2.496701 4.242061 3.231405 7.103539 3.825671 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158579 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674452 4.583195 2.142991 41 H 4.854062 7.113357 6.283599 9.830539 6.939755 42 H 7.578838 9.968892 9.583967 13.944742 10.595664 43 H 6.468631 8.673099 8.597229 13.567624 9.808978 44 H 3.048895 4.665123 4.601953 9.545429 5.747018 45 H 2.623885 3.921991 3.447473 7.860561 4.309530 46 H 2.745582 4.788893 4.146491 8.476597 5.019937 47 H 2.700004 4.528830 4.396400 9.376480 5.559560 48 H 3.427346 5.714990 5.377460 10.154028 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014337 7.910047 6.698277 27 C 8.711438 9.628106 9.391613 8.171417 7.077094 28 C 10.088320 11.009985 10.756327 9.517838 8.443342 29 C 10.818272 11.837004 11.712190 10.533777 9.381833 30 C 10.271400 11.383836 11.419645 10.339528 9.106161 31 C 8.914036 10.045525 10.136028 9.105255 7.844600 32 H 8.885865 9.449540 9.194982 8.331360 7.694759 33 H 8.971400 10.023957 10.224385 9.401893 8.275131 34 H 5.160365 6.037546 5.860439 4.727885 3.549544 35 H 6.797834 8.060861 8.379134 7.515100 6.143211 36 H 2.914574 4.237206 5.264654 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296133 9.100741 8.731259 7.454495 6.457839 42 H 11.893310 12.903497 12.753140 11.555276 10.422612 43 H 10.977780 12.140545 12.261844 11.232126 9.968850 44 H 6.694161 7.868478 8.214031 7.466048 6.219075 45 H 5.285900 6.338308 6.570752 5.815790 4.650860 46 H 6.373849 7.347616 7.216213 6.058030 4.837773 47 H 6.757776 7.899570 8.039818 7.069673 5.768750 48 H 7.786302 8.873267 8.855666 7.735922 6.465840 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174318 5.768817 6.330410 6.324689 33 H 3.350756 4.241783 4.665120 4.385995 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032102 36 H 7.235586 8.262401 9.532879 9.935549 9.105928 37 H 8.310954 9.147199 10.505891 11.120044 10.450261 38 H 10.030601 10.650350 12.032917 12.827360 12.325751 39 H 8.136461 8.216077 9.514976 10.625619 10.571172 40 H 5.880808 6.139315 7.486907 8.480697 8.301493 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721679 5.487564 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417715 5.335160 5.210198 0.000000 35 H 2.797453 7.017050 4.408722 3.506187 0.000000 36 H 7.756720 9.312511 8.044127 5.277448 5.197338 37 H 9.075197 9.309895 9.029055 5.700692 6.818910 38 H 10.973189 10.250867 10.820514 7.063434 8.932389 39 H 9.408804 8.362804 9.784303 4.992109 8.045132 40 H 7.096823 7.194176 7.758496 2.737912 5.590521 41 H 3.357738 5.078006 4.935936 3.150640 4.414764 42 H 3.376615 7.020065 5.159075 6.903257 5.942122 43 H 2.128750 7.008728 3.760248 6.533407 4.522531 44 H 2.962871 5.150192 2.558229 3.528475 2.456103 45 H 4.131930 4.666076 3.717796 2.380889 3.252348 46 H 4.351813 7.433066 6.367172 2.574661 3.053682 47 H 4.501208 8.585469 6.689746 3.864964 2.512795 48 H 3.200026 7.614890 5.754173 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843717 10.146978 7.394857 5.468598 42 H 10.990620 12.198426 13.898533 11.608679 9.502191 43 H 9.597988 11.071255 13.048325 11.517928 9.210477 44 H 5.527621 6.688049 8.668022 8.014644 5.811857 45 H 4.821192 5.458737 7.180128 6.351042 4.310266 46 H 5.805912 6.817164 8.371368 6.278962 3.955944 47 H 5.431178 6.953921 8.829545 7.477605 5.104227 48 H 6.719096 8.079157 9.864365 7.988300 5.618679 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439961 6.187647 4.649092 4.322119 47 H 4.729274 6.819612 6.074926 4.773344 4.901184 48 H 3.322474 5.107259 4.707020 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675954762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277668530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3062 1646. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2719. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1342 259. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 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 -0.000000150 0.000001387 -0.000000085 2 9 0.000001318 0.000001698 0.000000624 3 9 0.000000350 0.000000348 0.000000191 4 8 -0.000000101 -0.000000198 -0.000000052 5 7 0.000001487 -0.000000354 0.000000728 6 7 0.000001315 -0.000001000 0.000000667 7 7 0.000002470 -0.000000719 0.000001139 8 7 -0.000000600 0.000000181 -0.000000465 9 7 -0.000002434 -0.000003370 -0.000001140 10 6 0.000001878 -0.000001186 0.000000866 11 6 0.000002043 -0.000000057 0.000000957 12 6 0.000000966 0.000000240 0.000000424 13 6 0.000000289 0.000000418 0.000000161 14 6 -0.000000107 0.000001103 -0.000000049 15 6 -0.000000759 0.000001338 -0.000000350 16 6 -0.000000369 0.000000853 -0.000000141 17 6 -0.000000760 0.000000756 -0.000000304 18 6 -0.000000889 0.000000094 -0.000000387 19 6 -0.000002399 -0.000002564 -0.000001277 20 6 -0.000001121 -0.000000679 -0.000000474 21 6 -0.000001153 -0.000000899 -0.000000284 22 6 -0.000001177 -0.000001683 -0.000000829 23 6 -0.000001739 -0.000002114 -0.000000731 24 6 -0.000001790 -0.000001951 -0.000000448 25 6 -0.000001212 -0.000001305 -0.000000735 26 6 0.000000603 0.000000733 0.000000289 27 6 0.000000377 0.000000409 0.000000157 28 6 0.000000626 0.000000680 0.000000252 29 6 0.000001080 0.000001281 0.000000520 30 6 0.000001320 0.000001635 0.000000597 31 6 0.000001055 0.000001369 0.000000481 32 1 0.000001979 -0.000001856 0.000000951 33 1 0.000002250 0.000000533 0.000001057 34 1 -0.000000338 -0.000000337 -0.000000149 35 1 0.000000244 0.000001610 0.000000109 36 1 -0.000000675 0.000000733 -0.000000314 37 1 -0.000000974 -0.000000451 -0.000000479 38 1 -0.000001560 -0.000001669 -0.000000801 39 1 -0.000002046 -0.000002247 -0.000000959 40 1 -0.000001429 -0.000001024 -0.000000712 41 1 -0.000000010 -0.000000079 0.000000004 42 1 0.000001256 0.000001488 0.000000590 43 1 0.000001690 0.000002108 0.000000795 44 1 0.000001222 0.000000719 0.000000575 45 1 0.000000735 -0.000000120 0.000000359 46 1 -0.000001093 0.000000816 -0.000000520 47 1 -0.000001070 0.000001778 -0.000000512 48 1 -0.000000597 0.000001557 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000064 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 Eigenvalues --- 0.00156 0.00256 0.00284 0.00360 0.00679 Eigenvalues --- 0.00858 0.01145 0.01342 0.01691 0.01724 Eigenvalues --- 0.01833 0.01874 0.01938 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02229 0.02237 Eigenvalues --- 0.02243 0.02256 0.02268 0.02279 0.02283 Eigenvalues --- 0.02300 0.02316 0.02317 0.02336 0.02431 Eigenvalues --- 0.02519 0.02641 0.02906 0.03762 0.04576 Eigenvalues --- 0.04878 0.05008 0.05351 0.05450 0.05590 Eigenvalues --- 0.05702 0.05992 0.06467 0.06743 0.07161 Eigenvalues --- 0.07561 0.08174 0.08311 0.09543 0.12789 Eigenvalues --- 0.14543 0.15567 0.15814 0.15921 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16025 0.16098 0.16181 0.16757 0.17228 Eigenvalues --- 0.19094 0.19619 0.21025 0.22032 0.22178 Eigenvalues --- 0.22795 0.22903 0.23078 0.23804 0.24114 Eigenvalues --- 0.24400 0.24621 0.24888 0.24988 0.25009 Eigenvalues --- 0.25449 0.25745 0.25935 0.26251 0.27542 Eigenvalues --- 0.29584 0.29803 0.30460 0.30870 0.32292 Eigenvalues --- 0.33501 0.34197 0.34782 0.34981 0.35038 Eigenvalues --- 0.35120 0.35156 0.35428 0.35856 0.35952 Eigenvalues --- 0.35990 0.36020 0.36029 0.36050 0.36188 Eigenvalues --- 0.36476 0.36480 0.36529 0.37230 0.38488 Eigenvalues --- 0.39157 0.40918 0.41505 0.42531 0.42946 Eigenvalues --- 0.43486 0.44189 0.46139 0.46259 0.47145 Eigenvalues --- 0.47284 0.47554 0.47831 0.48022 0.48335 Eigenvalues --- 0.48822 0.50001 0.50953 0.52170 0.52767 Eigenvalues --- 0.53093 0.53708 0.54923 0.56067 0.60834 Eigenvalues --- 0.64010 0.68945 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.18399730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55640419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 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-0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000055 0.000004 NO Predicted change in Energy=-3.428593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900714 8.092309 6.695099 2 9 0 -1.721953 11.017696 3.033563 3 9 0 2.311696 9.208290 -0.085579 4 8 0 1.182240 8.320725 4.471595 5 7 0 1.081364 11.279543 4.988728 6 7 0 2.355781 11.068412 5.374964 7 7 0 2.181662 13.006250 4.224084 8 7 0 -0.474759 7.323548 6.509808 9 7 0 3.565044 4.010505 12.040676 10 6 0 2.971497 12.130649 4.894064 11 6 0 0.999547 12.431920 4.301572 12 6 0 0.044959 10.310223 5.235652 13 6 0 0.064278 9.133275 4.230944 14 6 0 -1.252574 8.310134 4.388829 15 6 0 -1.247062 7.079941 3.480822 16 6 0 -1.420923 7.886516 5.817136 17 6 0 -2.169430 7.369986 8.065343 18 6 0 -0.874229 7.027272 7.792967 19 6 0 2.814052 4.523548 11.322364 20 6 0 0.071308 6.388393 8.713538 21 6 0 -0.192526 6.308655 10.084396 22 6 0 0.700517 5.696745 10.942115 23 6 0 1.887077 5.154630 10.438769 24 6 0 2.164349 5.234304 9.071820 25 6 0 1.261848 5.845888 8.221748 26 6 0 0.183833 9.635117 2.804465 27 6 0 1.217026 9.191714 1.985638 28 6 0 1.306620 9.651817 0.684950 29 6 0 0.400640 10.547854 0.149010 30 6 0 -0.631537 11.001397 0.958242 31 6 0 -0.717792 10.539224 2.255856 32 1 0 4.028118 12.282194 5.038563 33 1 0 0.071147 12.800428 3.897901 34 1 0 1.026360 7.880761 5.322894 35 1 0 -2.084111 8.960734 4.117918 36 1 0 -2.727419 7.222486 8.973531 37 1 0 -1.096350 6.741528 10.489481 38 1 0 0.491479 5.641227 12.000474 39 1 0 3.081844 4.815571 8.684631 40 1 0 1.469360 5.902890 7.163651 41 1 0 1.944203 8.496038 2.372381 42 1 0 0.507752 10.883000 -0.871665 43 1 0 -1.364388 11.708298 0.598521 44 1 0 -0.909892 10.827893 5.198366 45 1 0 0.190816 9.913840 6.237838 46 1 0 -0.389438 6.452568 3.715223 47 1 0 -2.156648 6.498607 3.621127 48 1 0 -1.184028 7.378468 2.435942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832619 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654746 4.216151 4.778208 0.000000 5 N 5.378392 3.427801 5.617152 3.005363 0.000000 6 N 6.183097 4.702409 5.768841 3.121387 1.348293 7 N 7.488876 4.539812 5.745833 4.797316 2.185601 8 N 2.551585 5.223648 7.403763 2.809683 4.514986 9 N 9.329649 12.577009 13.252694 9.030323 10.427730 10 C 7.350835 5.169971 5.811399 4.230300 2.075077 11 C 6.306602 3.318801 5.600055 4.118763 1.344191 12 C 3.965617 2.910617 5.887941 2.415635 1.440378 13 C 3.993350 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790598 2.436244 3.824204 15 C 3.753802 3.991425 5.469355 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962343 4.296549 17 C 1.712920 6.230958 9.481423 5.005260 5.942883 18 C 2.538948 6.268496 8.773736 4.115045 5.456181 19 C 8.173505 11.465318 12.342622 8.000900 9.421286 20 C 3.976222 7.543762 9.507660 4.791884 6.230391 21 C 4.690740 8.615595 10.867723 6.118983 7.231761 22 C 6.061744 9.834941 11.684899 6.998925 8.170403 23 C 6.750405 10.111267 11.286025 6.791769 8.238124 24 C 6.282663 9.220169 9.983597 5.626064 7.374918 25 C 4.970311 7.909990 9.023282 4.493863 6.325315 26 C 5.199203 2.365593 3.614185 2.346011 2.877622 27 C 6.351653 3.615239 2.342758 2.634353 3.660053 28 C 7.500374 4.068644 1.341867 4.015714 4.606815 29 C 7.731747 3.612035 2.345549 4.925012 4.941824 30 C 6.820812 2.344404 3.601030 4.776970 4.388190 31 C 5.519005 1.357241 4.053578 3.666246 3.354643 32 H 8.264863 6.219509 6.217059 4.910571 3.113061 33 H 6.230783 2.672157 5.813057 4.650956 2.126861 34 H 4.165286 4.757586 5.715417 0.970864 3.415613 35 H 2.839518 2.353312 6.087182 3.347200 4.019381 36 H 2.444970 7.120239 10.554789 6.062920 6.844355 37 H 4.413352 8.617872 11.381194 6.625767 7.456159 38 H 6.757350 10.686964 12.732234 8.021276 9.016826 39 H 7.105368 9.668370 9.838988 5.800368 7.710029 40 H 4.910259 7.307759 8.011649 3.629811 5.812850 41 H 6.505544 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901736 43 H 7.252857 2.556210 4.497958 5.741225 5.043754 44 H 3.699594 2.319880 6.397016 3.345311 2.052568 45 H 3.617267 3.891601 6.706827 2.576926 2.053897 46 H 4.227874 4.804232 5.416292 2.555834 5.204303 47 H 3.541585 4.577811 6.406883 3.897639 5.934005 48 H 4.647257 3.726995 4.682563 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829476 6.676391 0.000000 9 N 9.783051 11.997345 7.608335 0.000000 10 C 1.318605 1.356241 6.131519 10.833425 0.000000 11 C 2.202429 1.316531 5.757200 11.721593 2.080961 12 C 2.436013 3.585712 3.288436 9.918962 3.463417 13 C 3.210067 4.413989 2.959542 9.974470 4.227991 14 C 4.647665 5.820191 2.465137 10.012343 5.717900 15 C 5.698786 6.886924 3.135370 10.288289 6.730761 16 C 4.958172 6.459729 1.300751 8.866554 6.177223 17 C 6.433820 8.090411 2.300817 7.744261 7.690908 18 C 5.710562 7.604181 1.376174 6.844783 7.016958 19 C 8.855328 11.078887 6.466605 1.158954 9.960714 20 C 6.186071 8.270720 2.455429 5.378698 7.481509 21 C 7.164350 9.210744 3.726573 4.819528 8.417019 22 C 7.911250 10.037658 4.865502 3.500822 9.117642 23 C 7.799656 10.017836 5.071412 2.586639 8.976891 24 C 6.909429 9.159912 4.230099 3.503390 8.103376 25 C 6.047779 8.252161 2.851320 4.822608 7.314001 26 C 3.657754 4.167874 4.416634 11.330333 4.285461 27 C 4.038105 4.526791 5.178831 11.552572 4.491597 28 C 5.010361 4.954128 6.520975 12.879340 5.160723 29 C 5.603941 5.081532 7.184860 13.934206 5.624063 30 C 5.332541 4.753866 6.661158 13.758787 5.454150 31 C 4.410865 4.285670 5.338140 12.518369 4.806624 32 H 2.093596 2.144069 6.857743 10.847344 1.077169 33 H 3.225082 2.145468 6.092314 12.480980 3.138945 34 H 3.454155 5.367750 1.993141 8.157965 4.693506 35 H 5.072979 5.879991 3.315347 10.917317 6.017470 36 H 7.319820 8.950322 3.339854 7.701902 8.556271 37 H 7.536407 9.447080 4.069757 5.620790 8.769191 38 H 8.765121 10.843086 5.823335 3.479608 9.938015 39 H 7.111897 9.369846 4.865103 3.484918 8.239596 40 H 5.537848 7.720501 2.495070 5.635458 6.796501 41 H 3.975174 4.881311 4.934005 10.780680 4.541433 42 H 6.516899 5.768606 8.253555 14.943453 6.392988 43 H 6.087981 5.234869 7.413554 14.645075 6.118003 44 H 3.279277 3.905403 3.766916 10.645142 4.105478 45 H 2.600896 4.193050 2.688228 8.939111 3.801599 46 H 5.621120 7.058345 2.928411 9.534924 6.702698 47 H 6.657408 7.844355 3.442928 10.479372 7.722573 48 H 5.897778 6.796855 4.135512 11.231552 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697742 2.530031 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891589 2.505241 1.499285 2.477731 17 C 7.059148 4.642808 4.775066 3.904006 4.685373 18 C 6.701574 4.261753 4.243118 3.657463 4.328553 19 C 10.729692 8.843164 8.893766 8.885358 9.193344 20 C 7.539979 5.241864 5.256241 4.914149 5.440372 21 C 8.506261 6.291206 6.504409 6.129365 6.731576 22 C 9.463023 7.367337 7.566660 7.320514 7.834359 23 C 9.560955 7.552879 7.595348 7.511085 7.870367 24 C 8.713077 6.706188 6.560972 6.562507 6.804657 25 C 7.668925 5.507076 5.307317 5.204431 5.503989 26 C 3.275489 2.527000 1.516899 2.515761 3.005635 27 C 3.988707 3.631445 2.524608 3.556886 3.573079 28 C 4.572004 4.768037 3.792937 4.697691 4.577416 29 C 4.599148 5.104596 4.333169 5.071151 5.083534 30 C 3.985560 4.385385 3.832051 4.404260 4.703201 31 C 3.273608 3.084383 2.547410 3.131199 3.707736 32 H 3.120547 4.448940 5.126400 6.639663 7.570834 33 H 1.077347 2.826904 3.682252 4.707015 5.885202 34 H 4.664425 2.621649 1.920091 2.500076 3.033643 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928158 5.584975 5.825532 4.937372 5.690486 37 H 8.663924 6.452976 6.799765 6.301023 7.018443 38 H 10.278362 8.231751 8.528921 8.252389 8.813449 39 H 9.030833 7.163053 6.898087 7.032287 7.137676 40 H 7.144260 5.017039 4.583711 4.572022 4.725211 41 H 4.483896 3.885449 2.719273 3.784178 3.663079 42 H 5.422490 6.151551 5.412470 6.114834 6.040429 43 H 4.452460 5.044190 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166501 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812568 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219747 0.000000 21 C 4.712549 3.018468 2.496353 3.709270 1.398292 22 C 5.963305 4.394559 3.763942 2.447041 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711029 1.397696 26 C 3.835236 6.192375 5.727609 10.276225 6.743220 27 C 4.831428 7.193719 6.540889 10.560148 7.378070 28 C 6.074134 8.471120 7.884684 11.904876 8.754093 29 C 6.521385 8.909121 8.511749 12.921326 9.526841 30 C 5.825329 8.127924 7.909869 12.698411 9.050879 31 C 4.495995 6.775062 6.558802 11.439574 7.717106 32 H 7.044161 8.467632 7.696360 10.057669 7.993665 33 H 5.482360 7.202602 7.028130 11.452202 8.019012 34 H 2.496698 4.242051 3.231400 7.103546 3.825670 35 H 2.116862 4.256751 4.325283 9.776741 5.690561 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821530 2.724501 2.720694 4.572130 2.154555 38 H 6.850713 5.055126 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667326 3.396753 40 H 3.755211 4.025694 2.674450 4.583195 2.142991 41 H 4.854063 7.113353 6.283596 9.830540 6.939752 42 H 7.578837 9.968887 9.583964 13.944748 10.595664 43 H 6.468628 8.673089 8.597227 13.567638 9.808981 44 H 3.048890 4.665096 4.601950 9.545464 5.747029 45 H 2.623878 3.921956 3.447466 7.860600 4.309542 46 H 2.745580 4.788902 4.146481 8.476560 5.019916 47 H 2.700007 4.528855 4.396400 9.376448 5.559549 48 H 3.427346 5.715002 5.377456 10.153999 6.477987 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012765 9.055334 9.014345 7.910078 6.698309 27 C 8.711415 9.628087 9.391616 8.171443 7.077121 28 C 10.088298 11.009967 10.756329 9.517862 8.443366 29 C 10.818251 11.836988 11.712195 10.533803 9.381858 30 C 10.271380 11.383822 11.419654 10.339559 9.106191 31 C 8.914015 10.045511 10.136038 9.105289 7.844632 32 H 8.885800 9.449497 9.195024 8.331479 7.694866 33 H 8.971364 10.023940 10.224422 9.401977 8.275208 34 H 5.160340 6.037528 5.860444 4.727917 3.549581 35 H 6.797829 8.060858 8.379136 7.515107 6.143219 36 H 2.914582 4.237210 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392033 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296110 9.100721 8.731259 7.454519 6.457863 42 H 11.893289 12.903480 12.753145 11.555301 10.422636 43 H 10.977761 12.140532 12.261854 11.232158 9.968880 44 H 6.694133 7.868465 8.214060 7.466113 6.219138 45 H 5.285861 6.338289 6.570785 5.815870 4.650941 46 H 6.373842 7.347601 7.216180 6.057981 4.837725 47 H 6.757789 7.899572 8.039791 7.069621 5.768699 48 H 7.786297 8.873256 8.855641 7.735886 6.465807 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174327 5.768829 6.330423 6.324701 33 H 3.350746 4.241769 4.665105 4.385982 3.517367 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944205 4.032100 36 H 7.235576 8.262395 9.532875 9.935542 9.105919 37 H 8.310909 9.147157 10.505850 11.120002 10.450218 38 H 10.030572 10.650320 12.032887 12.827331 12.325724 39 H 8.136513 8.216123 9.515019 10.625664 10.571221 40 H 5.880867 6.139369 7.486955 8.480745 8.301544 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359574 3.615952 4.721690 5.487573 5.324603 47 H 3.997810 4.616203 5.527937 5.915380 5.449040 48 H 2.664454 3.042317 3.799659 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771054 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335167 5.210198 0.000000 35 H 2.797452 7.017053 4.408719 3.506186 0.000000 36 H 7.756708 9.312460 8.044094 5.277437 5.197339 37 H 9.075153 9.309762 9.028968 5.700647 6.818898 38 H 10.973162 10.250779 10.820468 7.063405 8.932384 39 H 9.408857 8.362996 9.784428 4.992162 8.045143 40 H 7.096878 7.194356 7.758618 2.737993 5.590532 41 H 3.357738 5.078012 4.935922 3.150639 4.414765 42 H 3.376615 7.020080 5.159062 6.903257 5.942121 43 H 2.128750 7.008741 3.760241 6.533407 4.522528 44 H 2.962870 5.150191 2.558230 3.528479 2.456103 45 H 4.131931 4.666074 3.717797 2.380896 3.252348 46 H 4.351818 7.433073 6.367169 2.574651 3.053682 47 H 4.501206 8.585473 6.689740 3.864959 2.512793 48 H 3.200029 7.614895 5.754167 3.670504 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186646 8.843675 10.146946 7.394901 5.468652 42 H 10.990614 12.198385 13.898504 11.608722 9.502236 43 H 9.597977 11.071212 13.048299 11.517978 9.210527 44 H 5.527589 6.687978 8.667988 8.014737 5.811956 45 H 4.821152 5.458648 7.180083 6.351156 4.310397 46 H 5.805923 6.817170 8.371361 6.278899 3.955873 47 H 5.431207 6.953958 8.829560 7.477532 5.104144 48 H 6.719112 8.079163 9.864360 7.988254 5.618632 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475073 7.182253 6.118875 1.768489 0.000000 46 H 3.380070 6.439970 6.187653 4.649092 4.322116 47 H 4.729279 6.819613 6.074924 4.773343 4.901182 48 H 3.322473 5.107263 4.707024 4.427716 4.772076 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703516 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674447247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276161005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000015 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1367 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000461 0.000001476 -0.000000152 2 9 0.000001325 0.000001708 0.000000615 3 9 0.000000411 0.000000317 0.000000138 4 8 -0.000000060 -0.000000203 -0.000000019 5 7 0.000001537 -0.000000264 0.000000735 6 7 0.000001248 -0.000001053 0.000000489 7 7 0.000002473 -0.000000566 0.000001055 8 7 -0.000000842 0.000000089 -0.000000027 9 7 -0.000002319 -0.000003364 -0.000001056 10 6 0.000001924 -0.000001288 0.000001035 11 6 0.000001973 -0.000000223 0.000001045 12 6 0.000000936 0.000000181 0.000000463 13 6 0.000000268 0.000000517 0.000000110 14 6 -0.000000085 0.000001124 -0.000000107 15 6 -0.000000775 0.000001355 -0.000000340 16 6 -0.000000092 0.000000728 -0.000000039 17 6 -0.000000397 0.000000535 -0.000000316 18 6 -0.000000521 0.000000082 -0.000000454 19 6 -0.000001954 -0.000002938 -0.000000812 20 6 -0.000001143 -0.000000681 -0.000000607 21 6 -0.000001224 -0.000000817 -0.000000911 22 6 -0.000001830 -0.000001448 -0.000000637 23 6 -0.000001740 -0.000002076 -0.000000892 24 6 -0.000001770 -0.000001763 -0.000001170 25 6 -0.000001725 -0.000001030 -0.000000617 26 6 0.000000599 0.000000716 0.000000299 27 6 0.000000381 0.000000364 0.000000167 28 6 0.000000505 0.000000716 0.000000378 29 6 0.000001143 0.000001279 0.000000468 30 6 0.000001342 0.000001623 0.000000618 31 6 0.000001048 0.000001380 0.000000516 32 1 0.000002014 -0.000001827 0.000000917 33 1 0.000002290 0.000000554 0.000001055 34 1 -0.000000318 -0.000000369 -0.000000171 35 1 0.000000190 0.000001638 0.000000094 36 1 -0.000000717 0.000000772 -0.000000334 37 1 -0.000000924 -0.000000546 -0.000000417 38 1 -0.000001535 -0.000001742 -0.000000614 39 1 -0.000001901 -0.000002269 -0.000000905 40 1 -0.000001365 -0.000001022 -0.000000544 41 1 -0.000000025 -0.000000073 -0.000000018 42 1 0.000001251 0.000001489 0.000000599 43 1 0.000001686 0.000002121 0.000000797 44 1 0.000001190 0.000000745 0.000000567 45 1 0.000000758 -0.000000120 0.000000313 46 1 -0.000001092 0.000000837 -0.000000513 47 1 -0.000001067 0.000001771 -0.000000507 48 1 -0.000000608 0.000001565 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003364 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000073 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= 3.46D-11 DEPred=-3.43D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00157 0.00181 0.00285 0.00355 0.00683 Eigenvalues --- 0.00860 0.01145 0.01340 0.01691 0.01736 Eigenvalues --- 0.01832 0.01875 0.01938 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02232 0.02237 Eigenvalues --- 0.02245 0.02256 0.02268 0.02279 0.02283 Eigenvalues --- 0.02300 0.02316 0.02317 0.02337 0.02437 Eigenvalues --- 0.02517 0.02640 0.02905 0.03760 0.04577 Eigenvalues --- 0.04943 0.05010 0.05349 0.05475 0.05590 Eigenvalues --- 0.05703 0.05990 0.06474 0.06752 0.07308 Eigenvalues --- 0.07618 0.08192 0.08348 0.09545 0.12788 Eigenvalues --- 0.14656 0.15609 0.15814 0.15923 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16027 0.16104 0.16211 0.16778 0.17210 Eigenvalues --- 0.19099 0.19613 0.21000 0.22040 0.22275 Eigenvalues --- 0.22830 0.22952 0.23059 0.23799 0.24172 Eigenvalues --- 0.24397 0.24620 0.24890 0.24989 0.25010 Eigenvalues --- 0.25540 0.25746 0.25955 0.26270 0.27510 Eigenvalues --- 0.29605 0.29847 0.30451 0.30877 0.32304 Eigenvalues --- 0.33514 0.34255 0.34793 0.34987 0.35041 Eigenvalues --- 0.35122 0.35191 0.35430 0.35857 0.35953 Eigenvalues --- 0.35992 0.36025 0.36031 0.36046 0.36188 Eigenvalues --- 0.36480 0.36496 0.36537 0.37222 0.38518 Eigenvalues --- 0.39186 0.41020 0.41825 0.42708 0.42926 Eigenvalues --- 0.43515 0.44159 0.46134 0.46207 0.47152 Eigenvalues --- 0.47283 0.47581 0.47877 0.48113 0.48334 Eigenvalues --- 0.48837 0.50261 0.51003 0.52183 0.52774 Eigenvalues --- 0.53097 0.53711 0.54938 0.56098 0.60843 Eigenvalues --- 0.64080 0.69030 1.29175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.97404822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54023 0.45977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.352595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092293 6.695094 2 9 0 -1.721946 11.017707 3.033570 3 9 0 2.311681 9.208279 -0.085585 4 8 0 1.182235 8.320717 4.471591 5 7 0 1.081377 11.279534 4.988728 6 7 0 2.355794 11.068393 5.374958 7 7 0 2.181684 13.006234 4.224083 8 7 0 -0.474762 7.323553 6.509810 9 7 0 3.565057 4.010538 12.040683 10 6 0 2.971516 12.130627 4.894059 11 6 0 0.999565 12.431912 4.301574 12 6 0 0.044967 10.310220 5.235653 13 6 0 0.064276 9.133273 4.230944 14 6 0 -1.252580 8.310139 4.388831 15 6 0 -1.247078 7.079948 3.480821 16 6 0 -1.420928 7.886517 5.817137 17 6 0 -2.169440 7.369969 8.065338 18 6 0 -0.874235 7.027268 7.792966 19 6 0 2.814061 4.523573 11.322369 20 6 0 0.071305 6.388394 8.713537 21 6 0 -0.192548 6.308619 10.084391 22 6 0 0.700498 5.696718 10.942110 23 6 0 1.887082 5.154646 10.438773 24 6 0 2.164373 5.234356 9.071829 25 6 0 1.261868 5.845931 8.221756 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217018 9.191707 1.985634 28 6 0 1.306610 9.651811 0.684947 29 6 0 0.400635 10.547855 0.149011 30 6 0 -0.631537 11.001404 0.958246 31 6 0 -0.717791 10.539229 2.255860 32 1 0 4.028138 12.282165 5.038554 33 1 0 0.071166 12.800428 3.897907 34 1 0 1.026356 7.880755 5.322890 35 1 0 -2.084114 8.960744 4.117924 36 1 0 -2.727431 7.222463 8.973524 37 1 0 -1.096391 6.741457 10.489471 38 1 0 0.491445 5.641171 12.000465 39 1 0 3.081885 4.815657 8.684645 40 1 0 1.469394 5.902961 7.163663 41 1 0 1.944191 8.496026 2.372374 42 1 0 0.507747 10.883002 -0.871665 43 1 0 -1.364384 11.708310 0.598529 44 1 0 -0.909881 10.827896 5.198371 45 1 0 0.190825 9.913834 6.237838 46 1 0 -0.389455 6.452571 3.715214 47 1 0 -2.156665 6.498617 3.621128 48 1 0 -1.184048 7.378478 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378413 3.427801 5.617153 3.005362 0.000000 6 N 6.183116 4.702408 5.768840 3.121385 1.348293 7 N 7.488898 4.539812 5.745834 4.797315 2.185601 8 N 2.551585 5.223646 7.403762 2.809682 4.514980 9 N 9.329650 12.576999 13.252692 9.030318 10.427705 10 C 7.350855 5.169970 5.811399 4.230298 2.075077 11 C 6.306623 3.318801 5.600057 4.118762 1.344191 12 C 3.965635 2.910617 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991425 5.469352 2.902187 5.033091 16 C 1.732902 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481423 5.005264 5.942898 18 C 2.538949 6.268498 8.773736 4.115047 5.456183 19 C 8.173507 11.465310 12.342621 8.000895 9.421264 20 C 3.976222 7.543760 9.507660 4.791884 6.230385 21 C 4.690740 8.615604 10.867732 6.118994 7.231781 22 C 6.061743 9.834946 11.684907 6.998933 8.170414 23 C 6.750406 10.111260 11.286024 6.791765 8.238106 24 C 6.282665 9.220151 9.983586 5.626047 7.374874 25 C 4.970313 7.909973 9.023270 4.493845 6.325273 26 C 5.199209 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606815 29 C 7.731751 3.612035 2.345548 4.925012 4.941824 30 C 6.820818 2.344404 3.601030 4.776970 4.388190 31 C 5.519013 1.357241 4.053578 3.666246 3.354642 32 H 8.264883 6.219509 6.217058 4.910569 3.113062 33 H 6.230805 2.672158 5.813060 4.650957 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347201 4.019381 36 H 2.444969 7.120247 10.554789 6.062925 6.844373 37 H 4.413351 8.617893 11.381212 6.625789 7.456205 38 H 6.757349 10.686975 12.732248 8.021291 9.016851 39 H 7.105369 9.668344 9.838968 5.800340 7.709964 40 H 4.910261 7.307732 8.011627 3.629774 5.812782 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901736 43 H 7.252864 2.556210 4.497958 5.741225 5.043753 44 H 3.699616 2.319879 6.397016 3.345311 2.052568 45 H 3.617288 3.891601 6.706827 2.576926 2.053897 46 H 4.227865 4.804231 5.416284 2.555833 5.204301 47 H 3.541566 4.577813 6.406880 3.897639 5.934004 48 H 4.647246 3.726993 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676385 0.000000 9 N 9.783022 11.997313 7.608335 0.000000 10 C 1.318605 1.356241 6.131512 10.833392 0.000000 11 C 2.202429 1.316532 5.757194 11.721566 2.080961 12 C 2.436013 3.585712 3.288430 9.918944 3.463417 13 C 3.210065 4.413989 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698784 6.886923 3.135377 10.288302 6.730760 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433835 8.090427 2.300817 7.744263 7.690924 18 C 5.710564 7.604184 1.376174 6.844784 7.016961 19 C 8.855302 11.078859 6.466605 1.158954 9.960685 20 C 6.186065 8.270714 2.455428 5.378699 7.481503 21 C 7.164374 9.210767 3.726575 4.819529 8.417043 22 C 7.911263 10.037671 4.865503 3.500823 9.117655 23 C 7.799636 10.017814 5.071412 2.586639 8.976868 24 C 6.909377 9.159860 4.230097 3.503390 8.103320 25 C 6.047730 8.252114 2.851317 4.822609 7.313950 26 C 3.657752 4.167875 4.416633 11.330327 4.285461 27 C 4.038103 4.526793 5.178830 11.552567 4.491597 28 C 5.010359 4.954129 6.520974 12.879336 5.160723 29 C 5.603939 5.081533 7.184859 13.934201 5.624062 30 C 5.332540 4.753867 6.661157 13.758779 5.454150 31 C 4.410864 4.285671 5.338139 12.518361 4.806623 32 H 2.093596 2.144069 6.857736 10.847307 1.077169 33 H 3.225082 2.145468 6.092309 12.480955 3.138945 34 H 3.454151 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879992 3.315347 10.917316 6.017470 36 H 7.319839 8.950342 3.339854 7.701905 8.556291 37 H 7.536458 9.447132 4.069762 5.620790 8.769245 38 H 8.765151 10.843116 5.823338 3.479608 9.938048 39 H 7.111817 9.369767 4.865099 3.484919 8.239510 40 H 5.537766 7.720426 2.495065 5.635458 6.796418 41 H 3.975173 4.881312 4.934004 10.780677 4.541433 42 H 6.516897 5.768607 8.253554 14.943448 6.392988 43 H 6.087980 5.234869 7.413553 14.645067 6.118002 44 H 3.279277 3.905403 3.766911 10.645124 4.105479 45 H 2.600896 4.193050 2.688221 8.939092 3.801599 46 H 5.621117 7.058343 2.928421 9.534942 6.702694 47 H 6.657407 7.844355 3.442934 10.479387 7.722573 48 H 5.897777 6.796855 4.135518 11.231566 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059163 4.642821 4.775072 3.904006 4.685367 18 C 6.701577 4.261755 4.243119 3.657464 4.328555 19 C 10.729669 8.843149 8.893760 8.885359 9.193356 20 C 7.539973 5.241859 5.256240 4.914149 5.440377 21 C 8.506281 6.291222 6.504419 6.129368 6.731576 22 C 9.463034 7.367345 7.566667 7.320516 7.834362 23 C 9.560936 7.552866 7.595343 7.511086 7.870378 24 C 8.713032 6.706155 6.560955 6.562505 6.804673 25 C 7.668883 5.507044 5.307299 5.204429 5.504005 26 C 3.275490 2.526999 1.516899 2.515761 3.005634 27 C 3.988708 3.631446 2.524607 3.556885 3.573076 28 C 4.572006 4.768037 3.792937 4.697690 4.577413 29 C 4.599149 5.104596 4.333169 5.071150 5.083531 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826904 3.682254 4.707017 5.885203 34 H 4.664423 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928177 5.584990 5.825538 4.937371 5.690478 37 H 8.663970 6.453012 6.799786 6.301029 7.018437 38 H 10.278388 8.231770 8.528934 8.252393 8.813449 39 H 9.030765 7.163005 6.898060 7.032284 7.137697 40 H 7.144193 5.016986 4.583679 4.572017 4.725235 41 H 4.483897 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151551 5.412470 6.114833 6.040426 43 H 4.452460 5.044190 4.676144 5.091803 5.453723 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166499 4.169161 2.767310 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757796 2.478376 3.711029 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831427 7.193721 6.540890 10.560144 7.378069 28 C 6.074134 8.471122 7.884684 11.904873 8.754093 29 C 6.521385 8.909124 8.511749 12.921321 9.526841 30 C 5.825331 8.127928 7.909871 12.698405 9.050878 31 C 4.495996 6.775068 6.558803 11.439567 7.717105 32 H 7.044163 8.467648 7.696362 10.057637 7.993658 33 H 5.482364 7.202617 7.028133 11.452181 8.019007 34 H 2.496700 4.242055 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931926 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158580 5.872348 4.619220 2.667327 3.396753 40 H 3.755208 4.025698 2.674450 4.583195 2.142991 41 H 4.854062 7.113354 6.283597 9.830537 6.939752 42 H 7.578837 9.968889 9.583965 13.944744 10.595663 43 H 6.468630 8.673094 8.597228 13.567631 9.808979 44 H 3.048893 4.665110 4.601953 9.545449 5.747025 45 H 2.623881 3.921971 3.447469 7.860582 4.309536 46 H 2.745581 4.788898 4.146486 8.476577 5.019926 47 H 2.700005 4.528843 4.396400 9.376462 5.559553 48 H 3.427346 5.714996 5.377458 10.154012 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012775 9.055341 9.014340 7.910062 6.698293 27 C 8.711425 9.628095 9.391613 8.171430 7.077107 28 C 10.088308 11.009975 10.756327 9.517849 8.443353 29 C 10.818260 11.836995 11.712191 10.533790 9.381845 30 C 10.271390 11.383829 11.419649 10.339544 9.106176 31 C 8.914025 10.045517 10.136033 9.105272 7.844617 32 H 8.885826 9.449512 9.194999 8.331419 7.694812 33 H 8.971382 10.023949 10.224405 9.401937 8.275172 34 H 5.160351 6.037535 5.860441 4.727901 3.549562 35 H 6.797831 8.060859 8.379135 7.515103 6.143215 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100729 8.731258 7.454506 6.457850 42 H 11.893298 12.903487 12.753142 11.555288 10.422623 43 H 10.977770 12.140538 12.261849 11.232142 9.968865 44 H 6.694148 7.868472 8.214047 7.466083 6.219109 45 H 5.285879 6.338298 6.570770 5.815833 4.650903 46 H 6.373845 7.347608 7.216195 6.058003 4.837747 47 H 6.757782 7.899570 8.039803 7.069644 5.768721 48 H 7.786299 8.873260 8.855653 7.735902 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174326 5.768828 6.330422 6.324700 33 H 3.350748 4.241772 4.665108 4.385985 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262397 9.532876 9.935545 9.105923 37 H 8.310929 9.147176 10.505868 11.120021 10.450238 38 H 10.030585 10.650333 12.032900 12.827344 12.325736 39 H 8.136488 8.216100 9.514997 10.625641 10.571197 40 H 5.880839 6.139343 7.486931 8.480721 8.301519 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487567 5.324599 47 H 3.997809 4.616201 5.527935 5.915379 5.449040 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335162 5.210197 0.000000 35 H 2.797453 7.017053 4.408721 3.506186 0.000000 36 H 7.756714 9.312481 8.044112 5.277442 5.197338 37 H 9.075173 9.309820 9.029011 5.700667 6.818903 38 H 10.973175 10.250814 10.820491 7.063417 8.932386 39 H 9.408831 8.362901 9.784368 4.992136 8.045137 40 H 7.096851 7.194269 7.758560 2.737954 5.590526 41 H 3.357738 5.078012 4.935925 3.150639 4.414765 42 H 3.376615 7.020079 5.159064 6.903257 5.942122 43 H 2.128750 7.008740 3.760243 6.533407 4.522530 44 H 2.962870 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666074 3.717797 2.380894 3.252347 46 H 4.351815 7.433069 6.367168 2.574655 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512794 48 H 3.200027 7.614895 5.754168 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278103 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294785 4.942074 4.287950 0.000000 40 H 4.757103 4.283378 4.941616 2.468956 0.000000 41 H 8.186647 8.843693 10.146960 7.394878 5.468625 42 H 10.990617 12.198404 13.898517 11.608700 9.502214 43 H 9.597982 11.071232 13.048311 11.517954 9.210503 44 H 5.527605 6.688012 8.668005 8.014694 5.811911 45 H 4.821170 5.458689 7.180104 6.351103 4.310336 46 H 5.805918 6.817167 8.371364 6.278928 3.955906 47 H 5.431194 6.953940 8.829552 7.477565 5.104182 48 H 6.719104 8.079160 9.864362 7.988275 5.618653 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439964 6.187649 4.649092 4.322117 47 H 4.729276 6.819612 6.074925 4.773344 4.901182 48 H 3.322473 5.107260 4.707021 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675521549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277235313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000008 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3058 757. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 0.000001427 -0.000000133 2 9 0.000001325 0.000001702 0.000000620 3 9 0.000000384 0.000000332 0.000000165 4 8 -0.000000118 -0.000000210 -0.000000044 5 7 0.000001446 -0.000000213 0.000000617 6 7 0.000001373 -0.000001068 0.000000673 7 7 0.000002289 -0.000000667 0.000001094 8 7 -0.000000711 0.000000185 -0.000000231 9 7 -0.000002439 -0.000003332 -0.000001158 10 6 0.000001947 -0.000001292 0.000000922 11 6 0.000002061 -0.000000046 0.000000998 12 6 0.000000893 0.000000170 0.000000454 13 6 0.000000355 0.000000497 0.000000158 14 6 -0.000000115 0.000001089 -0.000000059 15 6 -0.000000743 0.000001322 -0.000000379 16 6 -0.000000278 0.000000837 -0.000000183 17 6 -0.000000527 0.000000652 -0.000000271 18 6 -0.000000795 0.000000044 -0.000000405 19 6 -0.000001956 -0.000002892 -0.000000832 20 6 -0.000001179 -0.000000647 -0.000000570 21 6 -0.000001161 -0.000000884 -0.000000560 22 6 -0.000001561 -0.000001524 -0.000000686 23 6 -0.000001888 -0.000002002 -0.000000908 24 6 -0.000001753 -0.000001862 -0.000000904 25 6 -0.000001425 -0.000001186 -0.000000648 26 6 0.000000569 0.000000754 0.000000266 27 6 0.000000342 0.000000410 0.000000181 28 6 0.000000587 0.000000687 0.000000288 29 6 0.000001084 0.000001291 0.000000502 30 6 0.000001323 0.000001631 0.000000629 31 6 0.000001111 0.000001323 0.000000500 32 1 0.000002009 -0.000001846 0.000000944 33 1 0.000002317 0.000000510 0.000001087 34 1 -0.000000342 -0.000000324 -0.000000169 35 1 0.000000226 0.000001623 0.000000110 36 1 -0.000000705 0.000000749 -0.000000324 37 1 -0.000000954 -0.000000490 -0.000000438 38 1 -0.000001526 -0.000001715 -0.000000709 39 1 -0.000001954 -0.000002280 -0.000000918 40 1 -0.000001389 -0.000001038 -0.000000654 41 1 -0.000000006 -0.000000083 -0.000000006 42 1 0.000001259 0.000001490 0.000000592 43 1 0.000001692 0.000002115 0.000000792 44 1 0.000001254 0.000000715 0.000000574 45 1 0.000000740 -0.000000111 0.000000338 46 1 -0.000001104 0.000000826 -0.000000521 47 1 -0.000001081 0.000001771 -0.000000508 48 1 -0.000000606 0.000001558 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000021 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= -3.55D-11 DEPred=-2.35D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00163 0.00203 0.00280 0.00350 0.00683 Eigenvalues --- 0.00860 0.01145 0.01343 0.01691 0.01729 Eigenvalues --- 0.01831 0.01876 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02245 0.02256 0.02268 0.02279 0.02283 Eigenvalues --- 0.02300 0.02316 0.02317 0.02336 0.02434 Eigenvalues --- 0.02518 0.02639 0.02906 0.03754 0.04582 Eigenvalues --- 0.04887 0.05007 0.05356 0.05465 0.05591 Eigenvalues --- 0.05702 0.05993 0.06471 0.06746 0.07222 Eigenvalues --- 0.07572 0.08215 0.08311 0.09551 0.12790 Eigenvalues --- 0.14613 0.15603 0.15813 0.15921 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16026 0.16099 0.16194 0.16764 0.17216 Eigenvalues --- 0.19088 0.19615 0.21015 0.22038 0.22243 Eigenvalues --- 0.22822 0.22903 0.23063 0.23802 0.24145 Eigenvalues --- 0.24404 0.24622 0.24888 0.24988 0.25010 Eigenvalues --- 0.25471 0.25744 0.25936 0.26258 0.27477 Eigenvalues --- 0.29579 0.29852 0.30511 0.30881 0.32278 Eigenvalues --- 0.33566 0.34282 0.34783 0.34986 0.35036 Eigenvalues --- 0.35121 0.35178 0.35430 0.35858 0.35952 Eigenvalues --- 0.35991 0.36027 0.36028 0.36047 0.36187 Eigenvalues --- 0.36482 0.36488 0.36535 0.37240 0.38440 Eigenvalues --- 0.39184 0.40947 0.41772 0.42700 0.42939 Eigenvalues --- 0.43482 0.44155 0.46131 0.46203 0.47136 Eigenvalues --- 0.47282 0.47582 0.47849 0.48092 0.48337 Eigenvalues --- 0.48832 0.50085 0.50922 0.52213 0.52785 Eigenvalues --- 0.53090 0.53694 0.54932 0.56094 0.60828 Eigenvalues --- 0.64057 0.68915 1.29185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.14067182D-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= 1.63314551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 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-0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.598874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900720 8.092298 6.695095 2 9 0 -1.721949 11.017701 3.033568 3 9 0 2.311690 9.208288 -0.085582 4 8 0 1.182238 8.320719 4.471592 5 7 0 1.081370 11.279537 4.988730 6 7 0 2.355788 11.068401 5.374960 7 7 0 2.181670 13.006243 4.224086 8 7 0 -0.474761 7.323548 6.509807 9 7 0 3.565051 4.010526 12.040682 10 6 0 2.971505 12.130638 4.894061 11 6 0 0.999553 12.431916 4.301577 12 6 0 0.044963 10.310219 5.235654 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252577 8.310134 4.388828 15 6 0 -1.247069 7.079943 3.480819 16 6 0 -1.420926 7.886514 5.817135 17 6 0 -2.169436 7.369975 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814057 4.523564 11.322368 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192533 6.308646 10.084394 22 6 0 0.700512 5.696742 10.942114 23 6 0 1.887079 5.154640 10.438772 24 6 0 2.164357 5.234322 9.071823 25 6 0 1.261854 5.845901 8.221750 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217023 9.191712 1.985636 28 6 0 1.306616 9.651817 0.684949 29 6 0 0.400639 10.547858 0.149012 30 6 0 -0.631536 11.001403 0.958246 31 6 0 -0.717791 10.539228 2.255859 32 1 0 4.028127 12.282180 5.038557 33 1 0 0.071153 12.800429 3.897910 34 1 0 1.026358 7.880755 5.322891 35 1 0 -2.084112 8.960737 4.117920 36 1 0 -2.727426 7.222472 8.973526 37 1 0 -1.096363 6.741509 10.489477 38 1 0 0.491470 5.641218 12.000472 39 1 0 3.081857 4.815600 8.684636 40 1 0 1.469369 5.902909 7.163654 41 1 0 1.944197 8.496032 2.372377 42 1 0 0.507751 10.883006 -0.871663 43 1 0 -1.364385 11.708307 0.598528 44 1 0 -0.909887 10.827891 5.198371 45 1 0 0.190822 9.913833 6.237838 46 1 0 -0.389446 6.452568 3.715216 47 1 0 -2.156656 6.498611 3.621124 48 1 0 -1.184036 7.378473 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378402 3.427800 5.617152 3.005363 0.000000 6 N 6.183107 4.702406 5.768837 3.121386 1.348293 7 N 7.488886 4.539810 5.745834 4.797317 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514983 9 N 9.329649 12.577001 13.252694 9.030320 10.427714 10 C 7.350845 5.169968 5.811397 4.230300 2.075077 11 C 6.306611 3.318799 5.600057 4.118764 1.344191 12 C 3.965625 2.910617 5.887941 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753797 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200380 7.107852 2.962344 4.296550 17 C 1.712921 6.230960 9.481423 5.005262 5.942889 18 C 2.538949 6.268496 8.773736 4.115046 5.456180 19 C 8.173506 11.465312 12.342623 8.000897 9.421271 20 C 3.976222 7.543759 9.507661 4.791884 6.230386 21 C 4.690740 8.615593 10.867726 6.118985 7.231762 22 C 6.061743 9.834938 11.684901 6.998926 8.170400 23 C 6.750405 10.111261 11.286026 6.791767 8.238112 24 C 6.282664 9.220161 9.983595 5.626058 7.374899 25 C 4.970312 7.909983 9.023280 4.493858 6.325299 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731749 3.612035 2.345548 4.925012 4.941823 30 C 6.820815 2.344404 3.601030 4.776970 4.388189 31 C 5.519008 1.357241 4.053578 3.666246 3.354641 32 H 8.264873 6.219506 6.217054 4.910570 3.113062 33 H 6.230791 2.672156 5.813062 4.650959 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415612 35 H 2.839518 2.353313 6.087182 3.347201 4.019381 36 H 2.444970 7.120242 10.554789 6.062922 6.844363 37 H 4.413351 8.617874 11.381199 6.625773 7.456168 38 H 6.757349 10.686962 12.732238 8.021279 9.016826 39 H 7.105368 9.668360 9.838984 5.800359 7.710004 40 H 4.910260 7.307751 8.011645 3.629800 5.812827 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901735 43 H 7.252859 2.556210 4.497958 5.741225 5.043752 44 H 3.699603 2.319880 6.397017 3.345311 2.052568 45 H 3.617278 3.891601 6.706826 2.576925 2.053897 46 H 4.227870 4.804232 5.416289 2.555833 5.204302 47 H 3.541576 4.577813 6.406882 3.897639 5.934005 48 H 4.647252 3.726995 4.682563 3.260516 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676388 0.000000 9 N 9.783034 11.997325 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833406 0.000000 11 C 2.202429 1.316532 5.757196 11.721575 2.080961 12 C 2.436013 3.585712 3.288432 9.918949 3.463417 13 C 3.210065 4.413989 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135374 10.288298 6.730760 16 C 4.958174 6.459731 1.300751 8.866554 6.177224 17 C 6.433828 8.090417 2.300817 7.744262 7.690915 18 C 5.710563 7.604181 1.376173 6.844784 7.016959 19 C 8.855313 11.078870 6.466605 1.158954 9.960697 20 C 6.186067 8.270715 2.455428 5.378699 7.481505 21 C 7.164354 9.210746 3.726573 4.819529 8.417023 22 C 7.911249 10.037655 4.865502 3.500823 9.117640 23 C 7.799644 10.017822 5.071411 2.586639 8.976878 24 C 6.909408 9.159891 4.230098 3.503390 8.103354 25 C 6.047761 8.252144 2.851319 4.822609 7.313983 26 C 3.657751 4.167874 4.416634 11.330329 4.285459 27 C 4.038102 4.526793 5.178831 11.552570 4.491596 28 C 5.010357 4.954128 6.520974 12.879338 5.160721 29 C 5.603937 5.081531 7.184860 13.934203 5.624059 30 C 5.332537 4.753864 6.661158 13.758782 5.454146 31 C 4.410862 4.285669 5.338139 12.518364 4.806620 32 H 2.093596 2.144069 6.857740 10.847324 1.077169 33 H 3.225082 2.145468 6.092310 12.480963 3.138945 34 H 3.454154 5.367749 1.993141 8.157962 4.693505 35 H 5.072979 5.879990 3.315347 10.917316 6.017469 36 H 7.319830 8.950330 3.339854 7.701903 8.556280 37 H 7.536419 9.447090 4.069758 5.620791 8.769204 38 H 8.765124 10.843087 5.823335 3.479609 9.938019 39 H 7.111868 9.369817 4.865102 3.484919 8.239564 40 H 5.537821 7.720477 2.495070 5.635459 6.796474 41 H 3.975172 4.881313 4.934005 10.780679 4.541433 42 H 6.516894 5.768605 8.253555 14.943450 6.392984 43 H 6.087977 5.234865 7.413553 14.645069 6.117999 44 H 3.279277 3.905402 3.766911 10.645128 4.105478 45 H 2.600897 4.193050 2.688224 8.939097 3.801599 46 H 5.621118 7.058345 2.928416 9.534935 6.702696 47 H 6.657407 7.844355 3.442932 10.479382 7.722573 48 H 5.897776 6.796855 4.135515 11.231561 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642813 4.775068 3.904006 4.685371 18 C 6.701573 4.261752 4.243118 3.657463 4.328554 19 C 10.729677 8.843153 8.893762 8.885359 9.193352 20 C 7.539973 5.241859 5.256239 4.914149 5.440375 21 C 8.506261 6.291206 6.504410 6.129365 6.731578 22 C 9.463019 7.367333 7.566660 7.320514 7.834362 23 C 9.560942 7.552868 7.595344 7.511085 7.870374 24 C 8.713057 6.706173 6.560965 6.562507 6.804665 25 C 7.668909 5.507062 5.307310 5.204431 5.503997 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988709 3.631446 2.524607 3.556885 3.573078 28 C 4.572006 4.768037 3.792937 4.697691 4.577415 29 C 4.599149 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664425 2.621648 1.920091 2.500077 3.033645 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584981 5.825534 4.937372 5.690483 37 H 8.663931 6.452981 6.799769 6.301024 7.018442 38 H 10.278361 8.231750 8.528922 8.252389 8.813452 39 H 9.030807 7.163034 6.898077 7.032287 7.137687 40 H 7.144238 5.017021 4.583702 4.572022 4.725222 41 H 4.483899 3.885450 2.719273 3.784178 3.663077 42 H 5.422491 6.151551 5.412470 6.114834 6.040429 43 H 4.452459 5.044190 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166501 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743219 27 C 4.831428 7.193720 6.540889 10.560146 7.378069 28 C 6.074134 8.471121 7.884684 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921323 9.526840 30 C 5.825330 8.127925 7.909869 12.698407 9.050877 31 C 4.495995 6.775064 6.558801 11.439569 7.717104 32 H 7.044163 8.467641 7.696362 10.057652 7.993662 33 H 5.482361 7.202605 7.028128 11.452187 8.019006 34 H 2.496700 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667327 3.396753 40 H 3.755210 4.025695 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830539 6.939753 42 H 7.578837 9.968888 9.583964 13.944746 10.595663 43 H 6.468629 8.673091 8.597226 13.567633 9.808979 44 H 3.048890 4.665099 4.601948 9.545451 5.747023 45 H 2.623880 3.921962 3.447466 7.860586 4.309536 46 H 2.745580 4.788901 4.146484 8.476571 5.019922 47 H 2.700007 4.528850 4.396401 9.376458 5.559553 48 H 3.427346 5.715000 5.377457 10.154008 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012766 9.055334 9.014342 7.910072 6.698303 27 C 8.711417 9.628089 9.391615 8.171439 7.077117 28 C 10.088300 11.009968 10.756328 9.517859 8.443363 29 C 10.818252 11.836988 11.712193 10.533799 9.381855 30 C 10.271381 11.383821 11.419651 10.339553 9.106186 31 C 8.914015 10.045510 10.136034 9.105282 7.844627 32 H 8.885805 9.449497 9.195011 8.331457 7.694847 33 H 8.971362 10.023934 10.224409 9.401959 8.275193 34 H 5.160343 6.037529 5.860442 4.727911 3.549575 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914581 4.237209 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296112 9.100723 8.731259 7.454516 6.457860 42 H 11.893290 12.903481 12.753143 11.555297 10.422632 43 H 10.977761 12.140531 12.261850 11.232152 9.968875 44 H 6.694131 7.868460 8.214049 7.466098 6.219125 45 H 5.285861 6.338285 6.570773 5.815852 4.650924 46 H 6.373846 7.347607 7.216189 6.057992 4.837736 47 H 6.757789 7.899575 8.039799 7.069632 5.768709 48 H 7.786299 8.873260 8.855648 7.735895 6.465815 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174324 5.768825 6.330418 6.324696 33 H 3.350749 4.241774 4.665109 4.385986 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235578 8.262396 9.532875 9.935544 9.105920 37 H 8.310912 9.147161 10.505854 11.120005 10.450221 38 H 10.030574 10.650322 12.032889 12.827333 12.325724 39 H 8.136505 8.216117 9.515013 10.625658 10.571214 40 H 5.880859 6.139362 7.486950 8.480739 8.301538 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615950 4.721687 5.487572 5.324602 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664454 3.042317 3.799659 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771051 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335166 5.210199 0.000000 35 H 2.797452 7.017052 4.408719 3.506186 0.000000 36 H 7.756710 9.312471 8.044098 5.277440 5.197339 37 H 9.075155 9.309777 9.028973 5.700653 6.818897 38 H 10.973162 10.250784 10.820465 7.063407 8.932383 39 H 9.408848 8.362962 9.784405 4.992153 8.045142 40 H 7.096870 7.194329 7.758599 2.737982 5.590531 41 H 3.357738 5.078010 4.935927 3.150639 4.414765 42 H 3.376615 7.020074 5.159065 6.903257 5.942122 43 H 2.128750 7.008735 3.760242 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666074 3.717797 2.380894 3.252349 46 H 4.351818 7.433071 6.367170 2.574653 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512794 48 H 3.200029 7.614894 5.754169 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843680 10.146950 7.394895 5.468646 42 H 10.990615 12.198388 13.898506 11.608717 9.502231 43 H 9.597979 11.071214 13.048298 11.517970 9.210521 44 H 5.527594 6.687981 8.667985 8.014719 5.811940 45 H 4.821160 5.458655 7.180082 6.351134 4.310375 46 H 5.805921 6.817171 8.371366 6.278913 3.955887 47 H 5.431202 6.953955 8.829561 7.477546 5.104159 48 H 6.719109 8.079163 9.864363 7.988265 5.618642 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439969 6.187652 4.649092 4.322116 47 H 4.729277 6.819613 6.074926 4.773343 4.901182 48 H 3.322473 5.107263 4.707024 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676063039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277776788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000012 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3413 3301. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000203 0.000001372 -0.000000085 2 9 0.000001315 0.000001698 0.000000629 3 9 0.000000366 0.000000334 0.000000178 4 8 -0.000000088 -0.000000198 -0.000000074 5 7 0.000001496 -0.000000346 0.000000770 6 7 0.000001319 -0.000001021 0.000000549 7 7 0.000002502 -0.000000659 0.000001140 8 7 -0.000000615 0.000000180 -0.000000378 9 7 -0.000002427 -0.000003323 -0.000001152 10 6 0.000001875 -0.000001241 0.000000934 11 6 0.000002079 -0.000000089 0.000000960 12 6 0.000000953 0.000000223 0.000000450 13 6 0.000000289 0.000000431 0.000000162 14 6 -0.000000126 0.000001081 -0.000000047 15 6 -0.000000759 0.000001358 -0.000000350 16 6 -0.000000319 0.000000868 -0.000000173 17 6 -0.000000679 0.000000688 -0.000000304 18 6 -0.000000811 0.000000058 -0.000000288 19 6 -0.000001932 -0.000002925 -0.000000800 20 6 -0.000001093 -0.000000708 -0.000000488 21 6 -0.000001213 -0.000000855 -0.000000659 22 6 -0.000001697 -0.000001498 -0.000000667 23 6 -0.000001814 -0.000002043 -0.000000890 24 6 -0.000001698 -0.000001837 -0.000000980 25 6 -0.000001522 -0.000001112 -0.000000671 26 6 0.000000606 0.000000722 0.000000316 27 6 0.000000402 0.000000382 0.000000123 28 6 0.000000589 0.000000684 0.000000300 29 6 0.000001093 0.000001279 0.000000504 30 6 0.000001338 0.000001641 0.000000578 31 6 0.000001028 0.000001403 0.000000505 32 1 0.000001971 -0.000001850 0.000000935 33 1 0.000002208 0.000000552 0.000001040 34 1 -0.000000341 -0.000000347 -0.000000137 35 1 0.000000236 0.000001621 0.000000103 36 1 -0.000000685 0.000000751 -0.000000357 37 1 -0.000000938 -0.000000543 -0.000000445 38 1 -0.000001534 -0.000001751 -0.000000669 39 1 -0.000001917 -0.000002262 -0.000000911 40 1 -0.000001368 -0.000001012 -0.000000645 41 1 -0.000000011 -0.000000087 -0.000000006 42 1 0.000001255 0.000001488 0.000000597 43 1 0.000001696 0.000002114 0.000000798 44 1 0.000001195 0.000000742 0.000000570 45 1 0.000000741 -0.000000125 0.000000352 46 1 -0.000001087 0.000000815 -0.000000516 47 1 -0.000001068 0.000001778 -0.000000508 48 1 -0.000000607 0.000001566 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001113 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 0.000000045 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= 1.91D-11 DEPred=-2.60D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00153 0.00176 0.00289 0.00356 0.00687 Eigenvalues --- 0.00864 0.01145 0.01340 0.01693 0.01737 Eigenvalues --- 0.01830 0.01875 0.01938 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02245 0.02256 0.02268 0.02279 0.02283 Eigenvalues --- 0.02300 0.02316 0.02317 0.02336 0.02435 Eigenvalues --- 0.02518 0.02639 0.02906 0.03755 0.04581 Eigenvalues --- 0.04938 0.05011 0.05364 0.05476 0.05589 Eigenvalues --- 0.05702 0.05990 0.06480 0.06752 0.07261 Eigenvalues --- 0.07622 0.08271 0.08318 0.09549 0.12790 Eigenvalues --- 0.14640 0.15623 0.15815 0.15923 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16027 0.16101 0.16203 0.16775 0.17228 Eigenvalues --- 0.19086 0.19604 0.21026 0.22038 0.22280 Eigenvalues --- 0.22828 0.22933 0.23054 0.23807 0.24160 Eigenvalues --- 0.24409 0.24622 0.24905 0.24989 0.25012 Eigenvalues --- 0.25558 0.25738 0.25947 0.26267 0.27489 Eigenvalues --- 0.29618 0.29858 0.30552 0.30891 0.32293 Eigenvalues --- 0.33535 0.34250 0.34781 0.34987 0.35035 Eigenvalues --- 0.35121 0.35184 0.35432 0.35857 0.35953 Eigenvalues --- 0.35991 0.36026 0.36029 0.36050 0.36187 Eigenvalues --- 0.36484 0.36495 0.36535 0.37226 0.38463 Eigenvalues --- 0.39197 0.40986 0.41863 0.42742 0.42932 Eigenvalues --- 0.43508 0.44164 0.46128 0.46186 0.47143 Eigenvalues --- 0.47288 0.47587 0.47855 0.48069 0.48335 Eigenvalues --- 0.48829 0.50137 0.50944 0.52231 0.52790 Eigenvalues --- 0.53102 0.53696 0.54944 0.56117 0.60850 Eigenvalues --- 0.64083 0.68943 1.29219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.40920494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53149705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00002 -0.00002 3.13445 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 0.00000 0.00000 -0.00001 -0.00001 1.20416 D6 -0.89368 -0.00000 0.00000 -0.00002 -0.00002 -0.89369 D7 -2.97416 0.00000 0.00000 -0.00001 -0.00001 -2.97418 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D12 -3.07260 0.00000 0.00000 -0.00000 -0.00000 -3.07261 D13 0.07981 0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76820 0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71942 -0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 -0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 -0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14012 D28 0.01029 0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 0.00000 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0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00512 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-4.227630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900747 8.092254 6.695085 2 9 0 -1.721931 11.017731 3.033586 3 9 0 2.311648 9.208250 -0.085602 4 8 0 1.182222 8.320695 4.471578 5 7 0 1.081410 11.279513 4.988722 6 7 0 2.355828 11.068349 5.374935 7 7 0 2.181733 13.006204 4.224079 8 7 0 -0.474767 7.323569 6.509817 9 7 0 3.565083 4.010604 12.040700 10 6 0 2.971559 12.130579 4.894039 11 6 0 0.999607 12.431899 4.301580 12 6 0 0.044987 10.310213 5.235654 13 6 0 0.064273 9.133267 4.230942 14 6 0 -1.252593 8.310151 4.388836 15 6 0 -1.247117 7.079967 3.480817 16 6 0 -1.420937 7.886521 5.817141 17 6 0 -2.169462 7.369930 8.065328 18 6 0 -0.874246 7.027259 7.792966 19 6 0 2.814080 4.523624 11.322384 20 6 0 0.071299 6.388397 8.713540 21 6 0 -0.192604 6.308528 10.084379 22 6 0 0.700450 5.696642 10.942102 23 6 0 1.887092 5.154680 10.438783 24 6 0 2.164432 5.234482 9.071854 25 6 0 1.261918 5.846041 8.221778 26 6 0 0.183824 9.635113 2.804464 27 6 0 1.216999 9.191691 1.985625 28 6 0 1.306590 9.651796 0.684938 29 6 0 0.400624 10.547855 0.149010 30 6 0 -0.631535 11.001417 0.958254 31 6 0 -0.717787 10.539241 2.255867 32 1 0 4.028186 12.282100 5.038523 33 1 0 0.071208 12.800431 3.897927 34 1 0 1.026347 7.880743 5.322884 35 1 0 -2.084120 8.960770 4.117941 36 1 0 -2.727460 7.222409 8.973507 37 1 0 -1.096495 6.741276 10.489448 38 1 0 0.491357 5.641023 12.000445 39 1 0 3.081988 4.815867 8.684684 40 1 0 1.469485 5.903140 7.163697 41 1 0 1.944165 8.495997 2.372358 42 1 0 0.507733 10.883002 -0.871665 43 1 0 -1.364374 11.708335 0.598543 44 1 0 -0.909853 10.827903 5.198379 45 1 0 0.190846 9.913825 6.237838 46 1 0 -0.389495 6.452581 3.715192 47 1 0 -2.156707 6.498643 3.621136 48 1 0 -1.184102 7.378505 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832660 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654762 4.216151 4.778206 0.000000 5 N 5.378463 3.427799 5.617151 3.005362 0.000000 6 N 6.183165 4.702403 5.768829 3.121379 1.348292 7 N 7.488950 4.539812 5.745841 4.797319 2.185601 8 N 2.551584 5.223642 7.403762 2.809678 4.514965 9 N 9.329654 12.576982 13.252692 9.030311 10.427658 10 C 7.350906 5.169968 5.811396 4.230298 2.075077 11 C 6.306675 3.318802 5.600065 4.118767 1.344191 12 C 3.965682 2.910616 5.887941 2.415636 1.440378 13 C 3.993376 2.859264 4.867122 1.402851 2.493024 14 C 2.843005 3.063980 5.790596 2.436243 3.824204 15 C 3.753763 3.991422 5.469346 2.902189 5.033090 16 C 1.732903 4.200387 7.107850 2.962344 4.296558 17 C 1.712920 6.230984 9.481426 5.005275 5.942937 18 C 2.538949 6.268504 8.773739 4.115052 5.456193 19 C 8.173510 11.465295 12.342621 8.000890 9.421223 20 C 3.976223 7.543759 9.507663 4.791886 6.230378 21 C 4.690739 8.615632 10.867759 6.119027 7.231840 22 C 6.061743 9.834965 11.684931 6.998959 8.170453 23 C 6.750409 10.111249 11.286025 6.791762 8.238074 24 C 6.282669 9.220112 9.983562 5.626010 7.374775 25 C 4.970317 7.909935 9.023246 4.493803 6.325176 26 C 5.199223 2.365593 3.614185 2.346010 2.877620 27 C 6.351662 3.615239 2.342758 2.634351 3.660052 28 C 7.500381 4.068644 1.341867 4.015712 4.606813 29 C 7.731760 3.612035 2.345549 4.925011 4.941822 30 C 6.820834 2.344404 3.601030 4.776969 4.388188 31 C 5.519032 1.357241 4.053578 3.666246 3.354640 32 H 8.264933 6.219505 6.217050 4.910567 3.113061 33 H 6.230854 2.672163 5.813076 4.650964 2.126860 34 H 4.165302 4.757585 5.715418 0.970864 3.415601 35 H 2.839519 2.353317 6.087184 3.347200 4.019380 36 H 2.444967 7.120268 10.554792 6.062937 6.844420 37 H 4.413350 8.617953 11.381260 6.625848 7.456329 38 H 6.757348 10.687010 12.732286 8.021332 9.016927 39 H 7.105374 9.668282 9.838922 5.800275 7.709810 40 H 4.910269 7.307667 8.011575 3.629682 5.812615 41 H 6.505547 4.498513 2.585327 2.240092 3.916334 42 H 8.755668 4.498949 2.583950 5.964110 5.901734 43 H 7.252882 2.556211 4.497958 5.741225 5.043751 44 H 3.699671 2.319878 6.397016 3.345312 2.052568 45 H 3.617339 3.891600 6.706827 2.576929 2.053898 46 H 4.227845 4.804224 5.416265 2.555829 5.204297 47 H 3.541519 4.577817 6.406878 3.897637 5.934004 48 H 4.647218 3.726984 4.682565 3.260528 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829452 6.676371 0.000000 9 N 9.782970 11.997251 7.608337 0.000000 10 C 1.318605 1.356241 6.131497 10.833330 0.000000 11 C 2.202429 1.316532 5.757180 11.721513 2.080961 12 C 2.436012 3.585712 3.288416 9.918912 3.463417 13 C 3.210061 4.413992 2.959534 9.974451 4.227989 14 C 4.647660 5.820193 2.465140 10.012349 5.717898 15 C 5.698779 6.886925 3.135396 10.288336 6.730758 16 C 4.958178 6.459739 1.300751 8.866556 6.177230 17 C 6.433877 8.090468 2.300816 7.744267 7.690966 18 C 5.710575 7.604193 1.376174 6.844786 7.016971 19 C 8.855257 11.078806 6.466607 1.158954 9.960632 20 C 6.186059 8.270705 2.455429 5.378701 7.481495 21 C 7.164445 9.210833 3.726582 4.819529 8.417116 22 C 7.911312 10.037714 4.865509 3.500823 9.117705 23 C 7.799600 10.017773 5.071413 2.586639 8.976827 24 C 6.909259 9.159742 4.230093 3.503391 8.103194 25 C 6.047617 8.252005 2.851311 4.822610 7.313833 26 C 3.657744 4.167878 4.416630 11.330317 4.285458 27 C 4.038094 4.526798 5.178829 11.552563 4.491595 28 C 5.010349 4.954135 6.520973 12.879332 5.160719 29 C 5.603929 5.081537 7.184858 13.934193 5.624058 30 C 5.332531 4.753868 6.661156 13.758768 5.454145 31 C 4.410856 4.285672 5.338136 12.518348 4.806619 32 H 2.093596 2.144069 6.857720 10.847239 1.077169 33 H 3.225081 2.145468 6.092297 12.480905 3.138945 34 H 3.454137 5.367740 1.993137 8.157954 4.693492 35 H 5.072974 5.879993 3.315345 10.917314 6.017468 36 H 7.319891 8.950392 3.339854 7.701913 8.556344 37 H 7.536600 9.447272 4.069775 5.620789 8.769393 38 H 8.765244 10.843206 5.823345 3.479609 9.938146 39 H 7.111630 9.369582 4.865092 3.484921 8.239308 40 H 5.537568 7.720244 2.495053 5.635458 6.796218 41 H 3.975164 4.881319 4.934003 10.780676 4.541432 42 H 6.516887 5.768611 8.253554 14.943441 6.392983 43 H 6.087972 5.234869 7.413551 14.645053 6.117998 44 H 3.279278 3.905401 3.766899 10.645092 4.105478 45 H 2.600899 4.193049 2.688204 8.939055 3.801600 46 H 5.621108 7.058339 2.928450 9.534990 6.702688 47 H 6.657402 7.844358 3.442950 10.479422 7.722571 48 H 5.897776 6.796859 4.135536 11.231606 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697746 2.530032 1.560956 0.000000 15 C 5.862132 3.896598 2.549210 1.529014 0.000000 16 C 5.368092 2.891599 2.505244 1.499285 2.477731 17 C 7.059201 4.642855 4.775085 3.904005 4.685353 18 C 6.701585 4.261763 4.243124 3.657466 4.328561 19 C 10.729623 8.843120 8.893750 8.885364 9.193388 20 C 7.539965 5.241854 5.256239 4.914152 5.440393 21 C 8.506339 6.291269 6.504449 6.129378 6.731578 22 C 9.463071 7.367375 7.566688 7.320525 7.834371 23 C 9.560900 7.552842 7.595335 7.511090 7.870405 24 C 8.712930 6.706081 6.560916 6.562504 6.804717 25 C 7.668787 5.506968 5.307258 5.204426 5.504048 26 C 3.275496 2.526999 1.516899 2.515761 3.005630 27 C 3.988716 3.631446 2.524607 3.556884 3.573072 28 C 4.572014 4.768037 3.792937 4.697690 4.577408 29 C 4.599156 5.104596 4.333169 5.071150 5.083525 30 C 3.985565 4.385385 3.832052 4.404261 4.703194 31 C 3.273612 3.084382 2.547411 3.131200 3.707731 32 H 3.120547 4.448940 5.126397 6.639660 7.570829 33 H 1.077347 2.826904 3.682260 4.707022 5.885208 34 H 4.664418 2.621641 1.920089 2.500080 3.033659 35 H 4.646702 2.757423 2.158267 1.090012 2.154976 36 H 7.928223 5.585028 5.825553 4.937369 5.690461 37 H 8.664095 6.453111 6.799845 6.301047 7.018426 38 H 10.278464 8.231827 8.528971 8.252405 8.813450 39 H 9.030607 7.162892 6.897998 7.032277 7.137754 40 H 7.144032 5.016855 4.583601 4.572008 4.725299 41 H 4.483906 3.885450 2.719273 3.784175 3.663072 42 H 5.422498 6.151551 5.412470 6.114833 6.040420 43 H 4.452464 5.044189 4.676145 5.091804 5.453718 44 H 2.650111 1.086790 2.180973 2.666815 4.136519 45 H 3.277786 1.087552 2.157063 2.841494 4.207095 46 H 6.166497 4.169161 2.767306 2.156224 1.088145 47 H 6.754913 4.688518 3.499408 2.165260 1.088569 48 H 5.812572 4.236034 2.803510 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222856 1.367183 0.000000 19 C 7.717003 6.598906 5.685836 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712556 3.018461 2.496354 3.709271 1.398292 22 C 5.963311 4.394556 3.763943 2.447042 2.416783 23 C 6.305996 5.195792 4.258156 1.427686 2.792065 24 C 5.520990 4.935167 3.752755 2.447906 2.416840 25 C 4.140477 3.757803 2.478377 3.711030 1.397696 26 C 3.835238 6.192390 5.727615 10.276211 6.743220 27 C 4.831427 7.193728 6.540893 10.560141 7.378071 28 C 6.074134 8.471128 7.884688 11.904870 8.754095 29 C 6.521386 8.909132 8.511753 12.921316 9.526842 30 C 5.825334 8.127940 7.909875 12.698395 9.050878 31 C 4.496000 6.775081 6.558808 11.439557 7.717105 32 H 7.044168 8.467692 7.696373 10.057580 7.993651 33 H 5.482371 7.202651 7.028139 11.452137 8.018997 34 H 2.496702 4.242066 3.231407 7.103537 3.825672 35 H 2.116861 4.256749 4.325282 9.776739 5.690559 36 H 3.480042 1.076064 2.205938 6.596160 2.931929 37 H 4.821545 2.724486 2.720697 4.572129 2.154556 38 H 6.850721 5.055119 4.635666 2.665218 3.396875 39 H 6.158576 5.872357 4.619222 2.667328 3.396754 40 H 3.755203 4.025710 2.674453 4.583195 2.142991 41 H 4.854060 7.113358 6.283600 9.830537 6.939755 42 H 7.578838 9.968896 9.583969 13.944739 10.595665 43 H 6.468634 8.673108 8.597233 13.567620 9.808979 44 H 3.048902 4.665146 4.601961 9.545420 5.747020 45 H 2.623888 3.922012 3.447479 7.860549 4.309529 46 H 2.745586 4.788893 4.146502 8.476623 5.019954 47 H 2.700000 4.528813 4.396397 9.376494 5.559563 48 H 3.427346 5.714983 5.377464 10.154049 6.478011 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382449 0.000000 26 C 8.012804 9.055363 9.014335 7.910028 6.698257 27 C 8.711453 9.628118 9.391611 8.171400 7.077076 28 C 10.088335 11.009998 10.756325 9.517821 8.443325 29 C 10.818288 11.837017 11.712188 10.533760 9.381816 30 C 10.271417 11.383850 11.419643 10.339510 9.106144 31 C 8.914053 10.045538 10.136025 9.105237 7.844582 32 H 8.885904 9.449567 9.194956 8.331282 7.694688 33 H 8.971432 10.023979 10.224370 9.401845 8.275085 34 H 5.160381 6.037558 5.860437 4.727866 3.549520 35 H 6.797837 8.060864 8.379134 7.515096 6.143207 36 H 2.914568 4.237204 5.264658 5.281300 4.286563 37 H 1.080912 2.127244 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150208 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138017 1.079759 41 H 8.296148 9.100754 8.731258 7.454478 6.457821 42 H 11.893325 12.903509 12.753139 11.555259 10.422595 43 H 10.977797 12.140558 12.261841 11.232108 9.968832 44 H 6.694191 7.868498 8.214025 7.466016 6.219042 45 H 5.285932 6.338330 6.570742 5.815750 4.650816 46 H 6.373857 7.347629 7.216237 6.058064 4.837807 47 H 6.757762 7.899563 8.039829 7.069701 5.768778 48 H 7.786305 8.873275 8.855684 7.735948 6.465864 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174320 5.768820 6.330414 6.324693 33 H 3.350759 4.241786 4.665123 4.386000 3.517382 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706203 3.936685 4.874417 4.944209 4.032105 36 H 7.235593 8.262404 9.532882 9.935554 9.105936 37 H 8.310986 9.147228 10.505920 11.120074 10.450294 38 H 10.030623 10.650371 12.032938 12.827382 12.325773 39 H 8.136429 8.216046 9.514946 10.625588 10.571140 40 H 5.880770 6.139279 7.486874 8.480664 8.301460 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433484 5.669942 6.125342 5.452813 46 H 3.359557 3.615929 4.721665 5.487550 5.324584 47 H 3.997809 4.616199 5.527934 5.915379 5.449042 48 H 2.664454 3.042321 3.799658 4.217366 3.951503 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903766 4.150578 0.000000 34 H 4.417715 5.335151 5.210194 0.000000 35 H 2.797456 7.017050 4.408724 3.506187 0.000000 36 H 7.756729 9.312536 8.044152 5.277453 5.197336 37 H 9.075230 9.309977 9.029122 5.700721 6.818918 38 H 10.973211 10.250923 10.820556 7.063453 8.932394 39 H 9.408772 8.362680 9.784228 4.992076 8.045125 40 H 7.096787 7.194057 7.758418 2.737860 5.590513 41 H 3.357738 5.078007 4.935938 3.150640 4.414766 42 H 3.376615 7.020070 5.159080 6.903257 5.942125 43 H 2.128750 7.008733 3.760254 6.533407 4.522534 44 H 2.962869 5.150192 2.558227 3.528473 2.456102 45 H 4.131930 4.666076 3.717794 2.380887 3.252345 46 H 4.351803 7.433061 6.367169 2.574670 3.053681 47 H 4.501209 8.585468 6.689750 3.864968 2.512797 48 H 3.200020 7.614896 5.754173 3.670529 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.278072 0.000000 38 H 4.692965 2.452538 0.000000 39 H 6.294804 4.942074 4.287951 0.000000 40 H 4.757123 4.283379 4.941616 2.468954 0.000000 41 H 8.186652 8.843744 10.146999 7.394827 5.468561 42 H 10.990624 12.198456 13.898555 11.608649 9.502160 43 H 9.597997 11.071288 13.048347 11.517896 9.210445 44 H 5.527646 6.688106 8.668057 8.014593 5.811800 45 H 4.821215 5.458800 7.180166 6.350979 4.310189 46 H 5.805910 6.817164 8.371376 6.279003 3.955992 47 H 5.431157 6.953893 8.829528 7.477646 5.104275 48 H 6.719086 8.079155 9.864369 7.988333 5.618712 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644308 6.233620 4.705342 0.000000 45 H 4.475075 7.182252 6.118874 1.768489 0.000000 46 H 3.380047 6.439946 6.187636 4.649092 4.322122 47 H 4.729272 6.819612 6.074928 4.773346 4.901183 48 H 3.322482 5.107255 4.707011 4.427713 4.772082 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392632 0.0703521 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673187423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8274901278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000034 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1367 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3451 3302. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 0.000001530 -0.000000052 2 9 0.000001359 0.000001677 0.000000647 3 9 0.000000403 0.000000325 0.000000138 4 8 0.000000002 -0.000000267 0.000000107 5 7 0.000001342 -0.000000219 0.000000547 6 7 0.000001415 -0.000000819 0.000001060 7 7 0.000002367 -0.000000599 0.000001377 8 7 -0.000000670 0.000000239 -0.000000315 9 7 -0.000002466 -0.000003345 -0.000001167 10 6 0.000002024 -0.000001443 0.000000444 11 6 0.000001934 -0.000000263 0.000000988 12 6 0.000000997 0.000000025 0.000000322 13 6 0.000000185 0.000000685 0.000000151 14 6 0.000000069 0.000001128 -0.000000083 15 6 -0.000000790 0.000001348 -0.000000279 16 6 -0.000000458 0.000000650 -0.000000137 17 6 -0.000000673 0.000000642 -0.000000328 18 6 -0.000000775 0.000000062 -0.000000437 19 6 -0.000002161 -0.000002703 -0.000001082 20 6 -0.000001125 -0.000000653 -0.000000470 21 6 -0.000001133 -0.000000898 -0.000000546 22 6 -0.000001328 -0.000001603 -0.000000806 23 6 -0.000001846 -0.000002066 -0.000000747 24 6 -0.000001870 -0.000001867 -0.000000738 25 6 -0.000001327 -0.000001257 -0.000000658 26 6 0.000000639 0.000000683 0.000000207 27 6 0.000000397 0.000000334 0.000000207 28 6 0.000000456 0.000000769 0.000000285 29 6 0.000001191 0.000001252 0.000000459 30 6 0.000001323 0.000001593 0.000000687 31 6 0.000000984 0.000001434 0.000000457 32 1 0.000002021 -0.000001843 0.000000967 33 1 0.000002306 0.000000602 0.000001049 34 1 -0.000000360 -0.000000322 -0.000000236 35 1 0.000000192 0.000001642 0.000000095 36 1 -0.000000671 0.000000697 -0.000000291 37 1 -0.000000968 -0.000000433 -0.000000446 38 1 -0.000001518 -0.000001704 -0.000000745 39 1 -0.000001993 -0.000002273 -0.000000901 40 1 -0.000001418 -0.000001041 -0.000000662 41 1 -0.000000028 -0.000000035 0.000000011 42 1 0.000001266 0.000001486 0.000000601 43 1 0.000001674 0.000002124 0.000000806 44 1 0.000001199 0.000000744 0.000000545 45 1 0.000000767 -0.000000139 0.000000330 46 1 -0.000001112 0.000000818 -0.000000535 47 1 -0.000001084 0.000001776 -0.000000517 48 1 -0.000000550 0.000001527 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000058 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= -2.00D-11 DEPred=-4.23D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00228 0.00277 0.00353 0.00680 Eigenvalues --- 0.00863 0.01145 0.01344 0.01691 0.01733 Eigenvalues --- 0.01831 0.01876 0.01938 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02245 0.02256 0.02269 0.02280 0.02284 Eigenvalues --- 0.02300 0.02316 0.02317 0.02336 0.02437 Eigenvalues --- 0.02518 0.02639 0.02911 0.03753 0.04582 Eigenvalues --- 0.04898 0.05007 0.05366 0.05464 0.05588 Eigenvalues --- 0.05702 0.05991 0.06477 0.06745 0.07215 Eigenvalues --- 0.07560 0.08268 0.08285 0.09544 0.12787 Eigenvalues --- 0.14625 0.15568 0.15825 0.15922 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16027 0.16101 0.16194 0.16770 0.17202 Eigenvalues --- 0.19085 0.19605 0.21000 0.22038 0.22238 Eigenvalues --- 0.22821 0.22903 0.23059 0.23814 0.24141 Eigenvalues --- 0.24418 0.24623 0.24892 0.24988 0.25008 Eigenvalues --- 0.25487 0.25741 0.25944 0.26281 0.27502 Eigenvalues --- 0.29570 0.29857 0.30553 0.30889 0.32292 Eigenvalues --- 0.33538 0.34241 0.34766 0.34986 0.35036 Eigenvalues --- 0.35119 0.35175 0.35429 0.35857 0.35952 Eigenvalues --- 0.35990 0.36027 0.36029 0.36050 0.36186 Eigenvalues --- 0.36485 0.36488 0.36532 0.37238 0.38437 Eigenvalues --- 0.39186 0.40926 0.41788 0.42758 0.42934 Eigenvalues --- 0.43475 0.44170 0.46132 0.46193 0.47158 Eigenvalues --- 0.47280 0.47588 0.47863 0.48074 0.48336 Eigenvalues --- 0.48828 0.50076 0.50937 0.52180 0.52778 Eigenvalues --- 0.53091 0.53695 0.54931 0.56092 0.60844 Eigenvalues --- 0.64064 0.68869 1.29197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.91906814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46672 0.53328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.85974 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.573159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900732 8.092281 6.695091 2 9 0 -1.721941 11.017715 3.033576 3 9 0 2.311670 9.208269 -0.085591 4 8 0 1.182231 8.320710 4.471587 5 7 0 1.081388 11.279527 4.988727 6 7 0 2.355805 11.068379 5.374953 7 7 0 2.181701 13.006223 4.224081 8 7 0 -0.474764 7.323558 6.509812 9 7 0 3.565066 4.010560 12.040689 10 6 0 2.971530 12.130611 4.894053 11 6 0 0.999580 12.431907 4.301576 12 6 0 0.044973 10.310218 5.235654 13 6 0 0.064274 9.133271 4.230943 14 6 0 -1.252584 8.310143 4.388832 15 6 0 -1.247090 7.079954 3.480820 16 6 0 -1.420931 7.886518 5.817138 17 6 0 -2.169448 7.369956 8.065335 18 6 0 -0.874239 7.027264 7.792966 19 6 0 2.814068 4.523591 11.322374 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192567 6.308589 10.084386 22 6 0 0.700483 5.696693 10.942107 23 6 0 1.887085 5.154657 10.438776 24 6 0 2.164392 5.234398 9.071837 25 6 0 1.261884 5.845967 8.221763 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217012 9.191702 1.985631 28 6 0 1.306603 9.651806 0.684944 29 6 0 0.400631 10.547855 0.149011 30 6 0 -0.631536 11.001408 0.958249 31 6 0 -0.717790 10.539234 2.255862 32 1 0 4.028154 12.282143 5.038545 33 1 0 0.071181 12.800429 3.897912 34 1 0 1.026352 7.880751 5.322888 35 1 0 -2.084116 8.960752 4.117929 36 1 0 -2.727441 7.222445 8.973518 37 1 0 -1.096426 6.741397 10.489463 38 1 0 0.491416 5.641123 12.000458 39 1 0 3.081919 4.815726 8.684658 40 1 0 1.469424 5.903020 7.163674 41 1 0 1.944182 8.496016 2.372369 42 1 0 0.507742 10.883002 -0.871665 43 1 0 -1.364381 11.708319 0.598534 44 1 0 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6.230971 9.481424 5.005268 5.942911 18 C 2.538949 6.268500 8.773737 4.115049 5.456186 19 C 8.173508 11.465305 12.342621 8.000893 9.421250 20 C 3.976222 7.543759 9.507661 4.791884 6.230382 21 C 4.690739 8.615613 10.867741 6.119005 7.231800 22 C 6.061743 9.834952 11.684914 6.998941 8.170426 23 C 6.750407 10.111257 11.286024 6.791764 8.238095 24 C 6.282666 9.220138 9.983578 5.626035 7.374841 25 C 4.970314 7.909961 9.023262 4.493831 6.325241 26 C 5.199214 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660053 28 C 7.500377 4.068644 1.341868 4.015713 4.606815 29 C 7.731754 3.612035 2.345548 4.925011 4.941824 30 C 6.820823 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264898 6.219508 6.217056 4.910567 3.113062 33 H 6.230821 2.672159 5.813063 4.650958 2.126861 34 H 4.165294 4.757585 5.715417 0.970864 3.415607 35 H 2.839519 2.353315 6.087182 3.347200 4.019381 36 H 2.444969 7.120254 10.554790 6.062929 6.844388 37 H 4.413351 8.617913 11.381228 6.625808 7.456245 38 H 6.757349 10.686986 12.732260 8.021304 9.016875 39 H 7.105371 9.668323 9.838952 5.800318 7.709912 40 H 4.910264 7.307710 8.011610 3.629744 5.812727 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901736 43 H 7.252870 2.556210 4.497958 5.741225 5.043753 44 H 3.699633 2.319879 6.397016 3.345311 2.052568 45 H 3.617304 3.891601 6.706827 2.576926 2.053897 46 H 4.227859 4.804229 5.416279 2.555832 5.204300 47 H 3.541552 4.577814 6.406879 3.897638 5.934004 48 H 4.647238 3.726992 4.682562 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676380 0.000000 9 N 9.783003 11.997291 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833370 0.000000 11 C 2.202429 1.316532 5.757189 11.721547 2.080961 12 C 2.436013 3.585712 3.288425 9.918933 3.463417 13 C 3.210064 4.413989 2.959538 9.974459 4.227989 14 C 4.647663 5.820191 2.465138 10.012346 5.717899 15 C 5.698783 6.886923 3.135383 10.288313 6.730759 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433848 8.090440 2.300817 7.744264 7.690937 18 C 5.710567 7.604187 1.376174 6.844785 7.016964 19 C 8.855286 11.078840 6.466606 1.158954 9.960666 20 C 6.186062 8.270711 2.455429 5.378700 7.481499 21 C 7.164396 9.210788 3.726578 4.819529 8.417066 22 C 7.911278 10.037685 4.865505 3.500823 9.117671 23 C 7.799622 10.017800 5.071412 2.586639 8.976853 24 C 6.909337 9.159820 4.230096 3.503391 8.103278 25 C 6.047692 8.252078 2.851315 4.822609 7.313911 26 C 3.657751 4.167875 4.416632 11.330323 4.285460 27 C 4.038102 4.526793 5.178830 11.552565 4.491596 28 C 5.010358 4.954130 6.520973 12.879334 5.160722 29 C 5.603938 5.081534 7.184859 13.934198 5.624061 30 C 5.332538 4.753867 6.661157 13.758775 5.454149 31 C 4.410862 4.285671 5.338138 12.518357 4.806622 32 H 2.093596 2.144069 6.857730 10.847283 1.077169 33 H 3.225082 2.145468 6.092306 12.480938 3.138945 34 H 3.454147 5.367744 1.993139 8.157958 4.693498 35 H 5.072978 5.879992 3.315346 10.917315 6.017469 36 H 7.319854 8.950358 3.339854 7.701908 8.556307 37 H 7.536504 9.447178 4.069766 5.620790 8.769293 38 H 8.765180 10.843145 5.823340 3.479609 9.938079 39 H 7.111755 9.369705 4.865097 3.484920 8.239442 40 H 5.537701 7.720365 2.495061 5.635459 6.796351 41 H 3.975172 4.881313 4.934004 10.780677 4.541433 42 H 6.516896 5.768608 8.253554 14.943445 6.392987 43 H 6.087979 5.234869 7.413552 14.645062 6.118001 44 H 3.279277 3.905403 3.766907 10.645114 4.105479 45 H 2.600897 4.193050 2.688215 8.939080 3.801599 46 H 5.621115 7.058341 2.928429 9.534957 6.702692 47 H 6.657406 7.844356 3.442940 10.479399 7.722572 48 H 5.897777 6.796856 4.135523 11.231578 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642832 4.775076 3.904005 4.685363 18 C 6.701579 4.261758 4.243121 3.657464 4.328556 19 C 10.729653 8.843139 8.893757 8.885361 9.193366 20 C 7.539970 5.241857 5.256239 4.914150 5.440382 21 C 8.506300 6.291237 6.504429 6.129371 6.731576 22 C 9.463046 7.367355 7.566674 7.320519 7.834364 23 C 9.560923 7.552858 7.595340 7.511087 7.870386 24 C 8.712998 6.706131 6.560942 6.562504 6.804687 25 C 7.668851 5.507018 5.307285 5.204428 5.504019 26 C 3.275491 2.526999 1.516899 2.515761 3.005633 27 C 3.988710 3.631446 2.524607 3.556884 3.573075 28 C 4.572007 4.768037 3.792937 4.697690 4.577411 29 C 4.599151 5.104596 4.333169 5.071150 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273609 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707019 5.885205 34 H 4.664421 2.621645 1.920090 2.500078 3.033650 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585002 5.825543 4.937371 5.690473 37 H 8.664011 6.453044 6.799806 6.301035 7.018433 38 H 10.278413 8.231788 8.528946 8.252397 8.813449 39 H 9.030712 7.162968 6.898039 7.032281 7.137716 40 H 7.144140 5.016943 4.583653 4.572014 4.725255 41 H 4.483899 3.885450 2.719273 3.784176 3.663074 42 H 5.422493 6.151551 5.412470 6.114833 6.040425 43 H 4.452461 5.044190 4.676144 5.091803 5.453722 44 H 2.650113 1.086790 2.180973 2.666815 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166499 4.169162 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520992 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743219 27 C 4.831427 7.193723 6.540891 10.560143 7.378070 28 C 6.074134 8.471124 7.884686 11.904872 8.754093 29 C 6.521386 8.909126 8.511751 12.921319 9.526841 30 C 5.825332 8.127932 7.909872 12.698402 9.050878 31 C 4.495997 6.775072 6.558805 11.439564 7.717105 32 H 7.044164 8.467662 7.696365 10.057616 7.993655 33 H 5.482367 7.202628 7.028135 11.452166 8.019004 34 H 2.496700 4.242059 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724493 2.720696 4.572130 2.154555 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158579 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854061 7.113355 6.283598 9.830537 6.939753 42 H 7.578838 9.968891 9.583966 13.944742 10.595664 43 H 6.468631 8.673098 8.597230 13.567627 9.808979 44 H 3.048896 4.665121 4.601956 9.545439 5.747023 45 H 2.623883 3.921984 3.447472 7.860571 4.309534 46 H 2.745582 4.788895 4.146490 8.476591 5.019933 47 H 2.700004 4.528834 4.396399 9.376473 5.559557 48 H 3.427346 5.714992 5.377459 10.154024 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012784 9.055348 9.014338 7.910051 6.698281 27 C 8.711434 9.628102 9.391612 8.171420 7.077096 28 C 10.088317 11.009982 10.756326 9.517840 8.443344 29 C 10.818269 11.837002 11.712190 10.533779 9.381835 30 C 10.271399 11.383835 11.419647 10.339533 9.106165 31 C 8.914034 10.045524 10.136030 9.105260 7.844605 32 H 8.885851 9.449529 9.194983 8.331372 7.694770 33 H 8.971399 10.023959 10.224393 9.401907 8.275143 34 H 5.160361 6.037543 5.860440 4.727889 3.549548 35 H 6.797833 8.060861 8.379135 7.515101 6.143212 36 H 2.914575 4.237207 5.264654 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100737 8.731258 7.454497 6.457840 42 H 11.893307 12.903494 12.753140 11.555278 10.422614 43 H 10.977779 12.140544 12.261846 11.232131 9.968854 44 H 6.694162 7.868481 8.214040 7.466061 6.219087 45 H 5.285896 6.338308 6.570760 5.815805 4.650874 46 H 6.373848 7.347613 7.216207 6.058022 4.837765 47 H 6.757776 7.899568 8.039812 7.069663 5.768740 48 H 7.786300 8.873264 8.855662 7.735916 6.465835 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174324 5.768826 6.330420 6.324698 33 H 3.350751 4.241775 4.665111 4.385988 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032102 36 H 7.235585 8.262399 9.532878 9.935548 9.105928 37 H 8.310948 9.147193 10.505885 11.120038 10.450256 38 H 10.030597 10.650346 12.032912 12.827356 12.325748 39 H 8.136468 8.216082 9.514980 10.625624 10.571178 40 H 5.880816 6.139321 7.486912 8.480702 8.301500 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721678 5.487563 5.324595 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335159 5.210196 0.000000 35 H 2.797454 7.017052 4.408722 3.506186 0.000000 36 H 7.756719 9.312498 8.044126 5.277445 5.197338 37 H 9.075192 9.309870 9.029048 5.700685 6.818908 38 H 10.973186 10.250848 10.820513 7.063429 8.932389 39 H 9.408812 8.362827 9.784322 4.992116 8.045133 40 H 7.096830 7.194198 7.758513 2.737923 5.590522 41 H 3.357738 5.078010 4.935928 3.150639 4.414765 42 H 3.376615 7.020077 5.159067 6.903257 5.942123 43 H 2.128750 7.008738 3.760245 6.533407 4.522531 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666074 3.717797 2.380891 3.252347 46 H 4.351812 7.433067 6.367169 2.574659 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512795 48 H 3.200025 7.614894 5.754169 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278093 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843710 10.146972 7.394861 5.468604 42 H 10.990619 12.198421 13.898529 11.608683 9.502196 43 H 9.597987 11.071251 13.048323 11.517935 9.210484 44 H 5.527618 6.688043 8.668022 8.014661 5.811874 45 H 4.821184 5.458726 7.180124 6.351062 4.310287 46 H 5.805914 6.817165 8.371367 6.278951 3.955933 47 H 5.431182 6.953925 8.829545 7.477592 5.104213 48 H 6.719099 8.079158 9.864364 7.988293 5.618671 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380059 6.439960 6.187646 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773345 4.901182 48 H 3.322475 5.107259 4.707019 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674950705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276664490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2608 47. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000352 0.000001442 -0.000000118 2 9 0.000001375 0.000001676 0.000000584 3 9 0.000000402 0.000000323 0.000000142 4 8 -0.000000114 -0.000000218 -0.000000011 5 7 0.000001399 -0.000000195 0.000000663 6 7 0.000001309 -0.000001115 0.000000634 7 7 0.000002343 -0.000000724 0.000001177 8 7 -0.000000703 0.000000167 -0.000000176 9 7 -0.000002434 -0.000003316 -0.000001158 10 6 0.000001962 -0.000001143 0.000000836 11 6 0.000002098 -0.000000123 0.000000998 12 6 0.000001000 0.000000250 0.000000441 13 6 0.000000338 0.000000412 0.000000079 14 6 -0.000000129 0.000001157 -0.000000108 15 6 -0.000000772 0.000001346 -0.000000352 16 6 -0.000000200 0.000000760 -0.000000099 17 6 -0.000000601 0.000000646 -0.000000251 18 6 -0.000000644 0.000000069 -0.000000571 19 6 -0.000001915 -0.000002935 -0.000000787 20 6 -0.000001172 -0.000000666 -0.000000533 21 6 -0.000001234 -0.000000849 -0.000000664 22 6 -0.000001665 -0.000001513 -0.000000629 23 6 -0.000001817 -0.000002045 -0.000000884 24 6 -0.000001707 -0.000001837 -0.000000998 25 6 -0.000001515 -0.000001110 -0.000000709 26 6 0.000000555 0.000000803 0.000000209 27 6 0.000000280 0.000000412 0.000000271 28 6 0.000000665 0.000000626 0.000000298 29 6 0.000001034 0.000001341 0.000000473 30 6 0.000001258 0.000001643 0.000000725 31 6 0.000001120 0.000001303 0.000000532 32 1 0.000001987 -0.000001865 0.000000949 33 1 0.000002300 0.000000523 0.000001089 34 1 -0.000000338 -0.000000318 -0.000000187 35 1 0.000000238 0.000001605 0.000000110 36 1 -0.000000713 0.000000736 -0.000000313 37 1 -0.000000950 -0.000000521 -0.000000438 38 1 -0.000001535 -0.000001748 -0.000000667 39 1 -0.000001920 -0.000002265 -0.000000908 40 1 -0.000001380 -0.000001019 -0.000000610 41 1 -0.000000008 -0.000000084 -0.000000013 42 1 0.000001272 0.000001496 0.000000554 43 1 0.000001705 0.000002117 0.000000783 44 1 0.000001212 0.000000725 0.000000576 45 1 0.000000728 -0.000000127 0.000000367 46 1 -0.000001095 0.000000817 -0.000000519 47 1 -0.000001066 0.000001783 -0.000000511 48 1 -0.000000598 0.000001553 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000045 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= 3.05D-11 DEPred=-3.57D-11 R=-8.53D-01 Trust test=-8.53D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00173 0.00292 0.00355 0.00690 Eigenvalues --- 0.00865 0.01146 0.01339 0.01693 0.01741 Eigenvalues --- 0.01830 0.01875 0.01938 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02246 0.02256 0.02269 0.02279 0.02284 Eigenvalues --- 0.02300 0.02316 0.02317 0.02337 0.02436 Eigenvalues --- 0.02518 0.02641 0.02907 0.03757 0.04582 Eigenvalues --- 0.04943 0.05009 0.05365 0.05476 0.05590 Eigenvalues --- 0.05702 0.05986 0.06484 0.06755 0.07340 Eigenvalues --- 0.07615 0.08281 0.08310 0.09553 0.12788 Eigenvalues --- 0.14670 0.15638 0.15818 0.15924 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16027 0.16105 0.16205 0.16782 0.17237 Eigenvalues --- 0.19087 0.19600 0.21051 0.22040 0.22283 Eigenvalues --- 0.22824 0.22943 0.23060 0.23809 0.24166 Eigenvalues --- 0.24401 0.24621 0.24900 0.24989 0.25012 Eigenvalues --- 0.25557 0.25746 0.25952 0.26278 0.27482 Eigenvalues --- 0.29619 0.29865 0.30565 0.30890 0.32300 Eigenvalues --- 0.33533 0.34235 0.34773 0.34987 0.35035 Eigenvalues --- 0.35120 0.35188 0.35431 0.35858 0.35953 Eigenvalues --- 0.35991 0.36025 0.36030 0.36049 0.36186 Eigenvalues --- 0.36485 0.36491 0.36537 0.37231 0.38473 Eigenvalues --- 0.39211 0.41010 0.41910 0.42785 0.42931 Eigenvalues --- 0.43526 0.44126 0.46132 0.46224 0.47148 Eigenvalues --- 0.47287 0.47593 0.47864 0.48078 0.48339 Eigenvalues --- 0.48835 0.50221 0.50944 0.52308 0.52783 Eigenvalues --- 0.53114 0.53694 0.54948 0.56142 0.60867 Eigenvalues --- 0.64096 0.68926 1.29258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.39527442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59840 0.40160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 0.00000 0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 0.00000 3.13293 D105 0.03031 0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 -0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 0.00000 -3.13590 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=-1.358845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900739 8.092268 6.695087 2 9 0 -1.721935 11.017723 3.033583 3 9 0 2.311659 9.208263 -0.085598 4 8 0 1.182228 8.320702 4.471582 5 7 0 1.081398 11.279519 4.988725 6 7 0 2.355817 11.068365 5.374941 7 7 0 2.181713 13.006215 4.224081 8 7 0 -0.474765 7.323562 6.509813 9 7 0 3.565073 4.010583 12.040697 10 6 0 2.971543 12.130596 4.894043 11 6 0 0.999590 12.431904 4.301580 12 6 0 0.044981 10.310214 5.235655 13 6 0 0.064274 9.133268 4.230942 14 6 0 -1.252587 8.310146 4.388833 15 6 0 -1.247101 7.079959 3.480818 16 6 0 -1.420933 7.886518 5.817138 17 6 0 -2.169455 7.369943 8.065330 18 6 0 -0.874242 7.027260 7.792965 19 6 0 2.814073 4.523608 11.322380 20 6 0 0.071300 6.388395 8.713539 21 6 0 -0.192583 6.308565 10.084383 22 6 0 0.700469 5.696675 10.942106 23 6 0 1.887088 5.154669 10.438780 24 6 0 2.164408 5.234433 9.071845 25 6 0 1.261898 5.845997 8.221770 26 6 0 0.183827 9.635114 2.804464 27 6 0 1.217006 9.191697 1.985628 28 6 0 1.306597 9.651803 0.684941 29 6 0 0.400628 10.547858 0.149012 30 6 0 -0.631536 11.001415 0.958254 31 6 0 -0.717788 10.539238 2.255866 32 1 0 4.028169 12.282123 5.038528 33 1 0 0.071190 12.800431 3.897925 34 1 0 1.026350 7.880745 5.322885 35 1 0 -2.084117 8.960759 4.117934 36 1 0 -2.727450 7.222426 8.973512 37 1 0 -1.096455 6.741349 10.489456 38 1 0 0.491391 5.641085 12.000453 39 1 0 3.081948 4.815785 8.684671 40 1 0 1.469449 5.903068 7.163684 41 1 0 1.944174 8.496008 2.372362 42 1 0 0.507738 10.883006 -0.871664 43 1 0 -1.364378 11.708329 0.598541 44 1 0 -0.909863 10.827898 5.198379 45 1 0 0.190841 9.913825 6.237838 46 1 0 -0.389481 6.452575 3.715202 47 1 0 -2.156692 6.498634 3.621130 48 1 0 -1.184078 7.378493 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832647 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654758 4.216151 4.778207 0.000000 5 N 5.378444 3.427797 5.617152 3.005363 0.000000 6 N 6.183148 4.702402 5.768831 3.121382 1.348293 7 N 7.488930 4.539808 5.745838 4.797318 2.185601 8 N 2.551584 5.223642 7.403763 2.809680 4.514970 9 N 9.329652 12.576986 13.252696 9.030314 10.427674 10 C 7.350888 5.169965 5.811394 4.230298 2.075077 11 C 6.306654 3.318798 5.600064 4.118767 1.344191 12 C 3.965664 2.910616 5.887941 2.415636 1.440378 13 C 3.993369 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436243 3.824204 15 C 3.753773 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296556 17 C 1.712920 6.230976 9.481425 5.005272 5.942923 18 C 2.538949 6.268500 8.773738 4.115051 5.456189 19 C 8.173509 11.465298 12.342624 8.000893 9.421236 20 C 3.976222 7.543757 9.507663 4.791885 6.230380 21 C 4.690739 8.615618 10.867750 6.119014 7.231815 22 C 6.061743 9.834954 11.684923 6.998949 8.170435 23 C 6.750408 10.111251 11.286028 6.791763 8.238084 24 C 6.282668 9.220126 9.983575 5.626025 7.374812 25 C 4.970315 7.909949 9.023258 4.493820 6.325214 26 C 5.199218 2.365593 3.614185 2.346011 2.877620 27 C 6.351660 3.615239 2.342758 2.634352 3.660053 28 C 7.500379 4.068644 1.341868 4.015713 4.606814 29 C 7.731756 3.612035 2.345549 4.925011 4.941822 30 C 6.820827 2.344404 3.601030 4.776969 4.388187 31 C 5.519024 1.357241 4.053578 3.666246 3.354640 32 H 8.264916 6.219502 6.217048 4.910567 3.113062 33 H 6.230833 2.672159 5.813073 4.650963 2.126861 34 H 4.165298 4.757584 5.715418 0.970864 3.415605 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444968 7.120259 10.554792 6.062933 6.844403 37 H 4.413349 8.617925 11.381242 6.625825 7.456277 38 H 6.757348 10.686993 12.732272 8.021316 9.016894 39 H 7.105373 9.668305 9.838944 5.800302 7.709869 40 H 4.910267 7.307692 8.011599 3.629720 5.812681 41 H 6.505547 4.498513 2.585328 2.240093 3.916334 42 H 8.755664 4.498949 2.583950 5.964110 5.901734 43 H 7.252874 2.556210 4.497958 5.741225 5.043750 44 H 3.699648 2.319879 6.397017 3.345311 2.052568 45 H 3.617322 3.891600 6.706826 2.576926 2.053898 46 H 4.227851 4.804229 5.416276 2.555831 5.204300 47 H 3.541537 4.577815 6.406878 3.897638 5.934004 48 H 4.647230 3.726991 4.682562 3.260522 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676376 0.000000 9 N 9.782989 11.997273 7.608337 0.000000 10 C 1.318605 1.356241 6.131504 10.833354 0.000000 11 C 2.202429 1.316532 5.757185 11.721530 2.080961 12 C 2.436013 3.585712 3.288420 9.918921 3.463417 13 C 3.210062 4.413990 2.959536 9.974455 4.227989 14 C 4.647662 5.820192 2.465139 10.012347 5.717898 15 C 5.698781 6.886924 3.135388 10.288325 6.730758 16 C 4.958178 6.459736 1.300751 8.866556 6.177229 17 C 6.433864 8.090453 2.300816 7.744265 7.690952 18 C 5.710573 7.604189 1.376174 6.844786 7.016969 19 C 8.855274 11.078825 6.466607 1.158954 9.960652 20 C 6.186062 8.270708 2.455429 5.378700 7.481499 21 C 7.164417 9.210805 3.726579 4.819529 8.417088 22 C 7.911293 10.037695 4.865506 3.500824 9.117686 23 C 7.799614 10.017788 5.071413 2.586639 8.976844 24 C 6.909305 9.159788 4.230095 3.503391 8.103245 25 C 6.047662 8.252049 2.851314 4.822610 7.313880 26 C 3.657746 4.167875 4.416631 11.330321 4.285456 27 C 4.038096 4.526796 5.178830 11.552566 4.491593 28 C 5.010351 4.954131 6.520974 12.879335 5.160717 29 C 5.603930 5.081533 7.184859 13.934197 5.624054 30 C 5.332531 4.753864 6.661156 13.758772 5.454142 31 C 4.410857 4.285668 5.338137 12.518353 4.806617 32 H 2.093596 2.144069 6.857728 10.847267 1.077169 33 H 3.225081 2.145468 6.092300 12.480921 3.138945 34 H 3.454144 5.367744 1.993138 8.157957 4.693497 35 H 5.072976 5.879991 3.315346 10.917315 6.017468 36 H 7.319874 8.950374 3.339854 7.701909 8.556326 37 H 7.536545 9.447214 4.069769 5.620790 8.769335 38 H 8.765207 10.843168 5.823342 3.479609 9.938107 39 H 7.111704 9.369655 4.865096 3.484920 8.239388 40 H 5.537648 7.720317 2.495059 5.635458 6.796298 41 H 3.975167 4.881317 4.934004 10.780679 4.541431 42 H 6.516888 5.768606 8.253554 14.943445 6.392980 43 H 6.087972 5.234864 7.413551 14.645057 6.117994 44 H 3.279278 3.905402 3.766901 10.645099 4.105479 45 H 2.600898 4.193050 2.688209 8.939065 3.801600 46 H 5.621113 7.058342 2.928437 9.534972 6.702691 47 H 6.657404 7.844356 3.442945 10.479413 7.722571 48 H 5.897774 6.796856 4.135528 11.231591 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560956 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505244 1.499285 2.477731 17 C 7.059186 4.642842 4.775080 3.904005 4.685358 18 C 6.701581 4.261759 4.243122 3.657465 4.328558 19 C 10.729638 8.843127 8.893754 8.885363 9.193377 20 C 7.539966 5.241853 5.256239 4.914151 5.440387 21 C 8.506313 6.291247 6.504436 6.129373 6.731577 22 C 9.463053 7.367360 7.566679 7.320521 7.834368 23 C 9.560911 7.552848 7.595338 7.511088 7.870396 24 C 8.712968 6.706108 6.560931 6.562505 6.804701 25 C 7.668824 5.506996 5.307274 5.204427 5.504032 26 C 3.275493 2.526999 1.516899 2.515761 3.005632 27 C 3.988714 3.631446 2.524607 3.556884 3.573074 28 C 4.572012 4.768037 3.792937 4.697690 4.577410 29 C 4.599153 5.104596 4.333169 5.071150 5.083529 30 C 3.985562 4.385384 3.832051 4.404261 4.703197 31 C 3.273609 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448940 5.126396 6.639661 7.570829 33 H 1.077347 2.826905 3.682259 4.707020 5.885207 34 H 4.664421 2.621643 1.920089 2.500079 3.033653 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928204 5.585013 5.825547 4.937370 5.690467 37 H 8.664042 6.453068 6.799821 6.301039 7.018430 38 H 10.278430 8.231800 8.528955 8.252400 8.813450 39 H 9.030668 7.162934 6.898023 7.032281 7.137734 40 H 7.144096 5.016905 4.583632 4.572013 4.725275 41 H 4.483904 3.885450 2.719273 3.784176 3.663073 42 H 5.422495 6.151551 5.412470 6.114833 6.040424 43 H 4.452460 5.044189 4.676144 5.091804 5.453722 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207093 46 H 6.166500 4.169162 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165260 1.088569 48 H 5.812571 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712553 3.018463 2.496353 3.709271 1.398292 22 C 5.963309 4.394556 3.763942 2.447043 2.416783 23 C 6.305995 5.195790 4.258155 1.427687 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835238 6.192386 5.727613 10.276215 6.743219 27 C 4.831427 7.193726 6.540892 10.560144 7.378071 28 C 6.074134 8.471126 7.884687 11.904873 8.754095 29 C 6.521386 8.909128 8.511752 12.921319 9.526842 30 C 5.825332 8.127935 7.909873 12.698399 9.050877 31 C 4.495998 6.775075 6.558805 11.439560 7.717104 32 H 7.044167 8.467679 7.696372 10.057603 7.993656 33 H 5.482367 7.202636 7.028134 11.452150 8.018999 34 H 2.496701 4.242063 3.231406 7.103539 3.825672 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724489 2.720696 4.572130 2.154556 38 H 6.850718 5.055120 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667328 3.396754 40 H 3.755206 4.025706 2.674452 4.583195 2.142991 41 H 4.854061 7.113357 6.283599 9.830540 6.939756 42 H 7.578838 9.968893 9.583967 13.944742 10.595665 43 H 6.468632 8.673101 8.597230 13.567623 9.808978 44 H 3.048897 4.665130 4.601955 9.545426 5.747018 45 H 2.623886 3.921997 3.447474 7.860557 4.309529 46 H 2.745583 4.788892 4.146494 8.476606 5.019941 47 H 2.700003 4.528825 4.396399 9.376486 5.559562 48 H 3.427346 5.714988 5.377461 10.154035 6.478003 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012791 9.055354 9.014337 7.910042 6.698272 27 C 8.711442 9.628110 9.391613 8.171413 7.077090 28 C 10.088325 11.009989 10.756327 9.517834 8.443338 29 C 10.818276 11.837008 11.712190 10.533773 9.381829 30 C 10.271405 11.383840 11.419645 10.339524 9.106157 31 C 8.914040 10.045528 10.136027 9.105251 7.844595 32 H 8.885876 9.449548 9.194975 8.331338 7.694739 33 H 8.971408 10.023963 10.224380 9.401880 8.275118 34 H 5.160369 6.037550 5.860439 4.727880 3.549538 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914572 4.237205 5.264655 5.281293 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296138 9.100746 8.731260 7.454492 6.457835 42 H 11.893314 12.903501 12.753141 11.555272 10.422608 43 H 10.977784 12.140548 12.261843 11.232121 9.968845 44 H 6.694168 7.868482 8.214028 7.466038 6.219065 45 H 5.285908 6.338313 6.570749 5.815778 4.650847 46 H 6.373851 7.347620 7.216220 6.058040 4.837783 47 H 6.757772 7.899569 8.039823 7.069682 5.768759 48 H 7.786302 8.873269 8.855672 7.735930 6.465847 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174319 5.768818 6.330411 6.324690 33 H 3.350757 4.241784 4.665120 4.385996 3.517378 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235588 8.262402 9.532880 9.935550 9.105931 37 H 8.310962 9.147207 10.505899 11.120052 10.450269 38 H 10.030607 10.650357 12.032923 12.827366 12.325757 39 H 8.136453 8.216070 9.514969 10.625612 10.571164 40 H 5.880799 6.139306 7.486899 8.480689 8.301485 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359565 3.615939 4.721675 5.487561 5.324593 47 H 3.997809 4.616199 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417715 5.335157 5.210197 0.000000 35 H 2.797454 7.017050 4.408722 3.506187 0.000000 36 H 7.756722 9.312519 8.044135 5.277450 5.197337 37 H 9.075205 9.309917 9.029072 5.700700 6.818911 38 H 10.973195 10.250882 10.820525 7.063440 8.932390 39 H 9.408796 8.362769 9.784282 4.992101 8.045131 40 H 7.096813 7.194143 7.758475 2.737898 5.590519 41 H 3.357738 5.078006 4.935936 3.150640 4.414765 42 H 3.376615 7.020066 5.159076 6.903257 5.942123 43 H 2.128750 7.008729 3.760249 6.533407 4.522531 44 H 2.962870 5.150192 2.558228 3.528474 2.456103 45 H 4.131930 4.666076 3.717795 2.380888 3.252348 46 H 4.351811 7.433065 6.367172 2.574663 3.053682 47 H 4.501208 8.585468 6.689747 3.864965 2.512795 48 H 3.200025 7.614892 5.754173 3.670519 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278084 0.000000 38 H 4.692968 2.452539 0.000000 39 H 6.294796 4.942074 4.287950 0.000000 40 H 4.757115 4.283379 4.941616 2.468955 0.000000 41 H 8.186651 8.843724 10.146985 7.394850 5.468589 42 H 10.990621 12.198434 13.898539 11.608672 9.502183 43 H 9.597990 11.071263 13.048330 11.517920 9.210469 44 H 5.527628 6.688063 8.668030 8.014629 5.811841 45 H 4.821199 5.458754 7.180137 6.351024 4.310244 46 H 5.805910 6.817164 8.371371 6.278975 3.955959 47 H 5.431172 6.953913 8.829541 7.477618 5.104242 48 H 6.719093 8.079156 9.864366 7.988310 5.618688 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380056 6.439957 6.187645 4.649092 4.322119 47 H 4.729273 6.819611 6.074926 4.773345 4.901184 48 H 3.322475 5.107258 4.707018 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674906703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276620501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000003 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3520 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 1648. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000001370 -0.000000119 2 9 0.000001282 0.000001700 0.000000652 3 9 0.000000343 0.000000350 0.000000204 4 8 -0.000000095 -0.000000201 -0.000000075 5 7 0.000001424 -0.000000250 0.000000716 6 7 0.000001461 -0.000001066 0.000000685 7 7 0.000002297 -0.000000627 0.000001108 8 7 -0.000000564 0.000000141 -0.000000367 9 7 -0.000002348 -0.000003405 -0.000001068 10 6 0.000001901 -0.000001335 0.000000925 11 6 0.000002060 -0.000000022 0.000000880 12 6 0.000000901 0.000000166 0.000000438 13 6 0.000000301 0.000000514 0.000000202 14 6 -0.000000078 0.000001100 -0.000000016 15 6 -0.000000771 0.000001314 -0.000000373 16 6 -0.000000549 0.000000962 -0.000000298 17 6 -0.000000589 0.000000697 -0.000000306 18 6 -0.000000924 0.000000034 -0.000000151 19 6 -0.000002285 -0.000002658 -0.000001157 20 6 -0.000001144 -0.000000661 -0.000000566 21 6 -0.000001128 -0.000000891 -0.000000479 22 6 -0.000001402 -0.000001593 -0.000000736 23 6 -0.000001812 -0.000002061 -0.000000822 24 6 -0.000001778 -0.000001892 -0.000000732 25 6 -0.000001351 -0.000001249 -0.000000603 26 6 0.000000628 0.000000692 0.000000312 27 6 0.000000398 0.000000399 0.000000103 28 6 0.000000553 0.000000737 0.000000240 29 6 0.000001116 0.000001243 0.000000548 30 6 0.000001364 0.000001624 0.000000552 31 6 0.000001061 0.000001394 0.000000465 32 1 0.000002008 -0.000001849 0.000000953 33 1 0.000002289 0.000000526 0.000001075 34 1 -0.000000334 -0.000000354 -0.000000138 35 1 0.000000239 0.000001607 0.000000110 36 1 -0.000000673 0.000000734 -0.000000349 37 1 -0.000000951 -0.000000467 -0.000000450 38 1 -0.000001530 -0.000001692 -0.000000764 39 1 -0.000002006 -0.000002268 -0.000000922 40 1 -0.000001398 -0.000001038 -0.000000703 41 1 -0.000000007 -0.000000083 0.000000011 42 1 0.000001255 0.000001481 0.000000621 43 1 0.000001689 0.000002113 0.000000798 44 1 0.000001243 0.000000723 0.000000576 45 1 0.000000734 -0.000000115 0.000000338 46 1 -0.000001088 0.000000808 -0.000000518 47 1 -0.000001067 0.000001791 -0.000000509 48 1 -0.000000591 0.000001557 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001114 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 0.000000042 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= 5.91D-12 DEPred=-1.36D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00203 0.00283 0.00346 0.00684 Eigenvalues --- 0.00863 0.01147 0.01343 0.01691 0.01730 Eigenvalues --- 0.01829 0.01874 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02245 0.02256 0.02268 0.02280 0.02284 Eigenvalues --- 0.02300 0.02315 0.02317 0.02336 0.02435 Eigenvalues --- 0.02518 0.02638 0.02907 0.03752 0.04582 Eigenvalues --- 0.04868 0.05006 0.05367 0.05467 0.05586 Eigenvalues --- 0.05703 0.05994 0.06478 0.06745 0.07214 Eigenvalues --- 0.07563 0.08255 0.08286 0.09537 0.12786 Eigenvalues --- 0.14612 0.15537 0.15818 0.15921 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16026 0.16101 0.16195 0.16766 0.17199 Eigenvalues --- 0.19068 0.19618 0.20969 0.22036 0.22216 Eigenvalues --- 0.22807 0.22905 0.23069 0.23803 0.24157 Eigenvalues --- 0.24423 0.24625 0.24897 0.24988 0.25010 Eigenvalues --- 0.25469 0.25741 0.25944 0.26280 0.27475 Eigenvalues --- 0.29563 0.29852 0.30572 0.30889 0.32297 Eigenvalues --- 0.33553 0.34233 0.34771 0.34987 0.35035 Eigenvalues --- 0.35120 0.35182 0.35428 0.35858 0.35952 Eigenvalues --- 0.35991 0.36026 0.36030 0.36052 0.36186 Eigenvalues --- 0.36484 0.36488 0.36528 0.37227 0.38484 Eigenvalues --- 0.39201 0.40885 0.41822 0.42767 0.42936 Eigenvalues --- 0.43465 0.44152 0.46133 0.46193 0.47159 Eigenvalues --- 0.47282 0.47587 0.47872 0.48074 0.48335 Eigenvalues --- 0.48833 0.50047 0.50932 0.52233 0.52768 Eigenvalues --- 0.53110 0.53697 0.54926 0.56086 0.60855 Eigenvalues --- 0.64042 0.68823 1.29229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.67182224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46774 0.53226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 -0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 -0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 -0.00000 0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 0.00000 1.88152 A17 1.88257 -0.00000 -0.00000 0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 -0.00000 0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 0.00000 1.92784 A23 1.86516 -0.00000 -0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 -0.00000 0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00000 2.24597 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20818 0.00000 -0.00000 -0.00000 -0.00000 2.20818 A48 2.11615 0.00000 -0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 -0.00000 0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 0.00000 2.07755 A54 2.09082 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 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.217449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900735 8.092275 6.695089 2 9 0 -1.721938 11.017719 3.033580 3 9 0 2.311665 9.208267 -0.085595 4 8 0 1.182230 8.320705 4.471584 5 7 0 1.081393 11.279523 4.988726 6 7 0 2.355812 11.068372 5.374945 7 7 0 2.181705 13.006220 4.224081 8 7 0 -0.474765 7.323560 6.509813 9 7 0 3.565069 4.010571 12.040693 10 6 0 2.971536 12.130604 4.894045 11 6 0 0.999583 12.431906 4.301578 12 6 0 0.044978 10.310215 5.235655 13 6 0 0.064275 9.133269 4.230943 14 6 0 -1.252585 8.310144 4.388833 15 6 0 -1.247095 7.079956 3.480819 16 6 0 -1.420932 7.886518 5.817138 17 6 0 -2.169451 7.369950 8.065332 18 6 0 -0.874241 7.027262 7.792965 19 6 0 2.814070 4.523599 11.322378 20 6 0 0.071301 6.388395 8.713539 21 6 0 -0.192575 6.308578 10.084385 22 6 0 0.700476 5.696684 10.942107 23 6 0 1.887086 5.154663 10.438778 24 6 0 2.164399 5.234414 9.071841 25 6 0 1.261890 5.845981 8.221767 26 6 0 0.183828 9.635114 2.804464 27 6 0 1.217009 9.191700 1.985629 28 6 0 1.306600 9.651805 0.684942 29 6 0 0.400630 10.547857 0.149011 30 6 0 -0.631536 11.001412 0.958252 31 6 0 -0.717789 10.539236 2.255864 32 1 0 4.028161 12.282134 5.038533 33 1 0 0.071184 12.800430 3.897921 34 1 0 1.026352 7.880747 5.322886 35 1 0 -2.084116 8.960755 4.117931 36 1 0 -2.727445 7.222436 8.973515 37 1 0 -1.096440 6.741375 10.489459 38 1 0 0.491404 5.641105 12.000456 39 1 0 3.081932 4.815754 8.684665 40 1 0 1.469436 5.903042 7.163679 41 1 0 1.944179 8.496012 2.372365 42 1 0 0.507740 10.883005 -0.871664 43 1 0 -1.364379 11.708324 0.598538 44 1 0 -0.909867 10.827897 5.198377 45 1 0 0.190838 9.913827 6.237838 46 1 0 -0.389474 6.452574 3.715206 47 1 0 -2.156685 6.498630 3.621130 48 1 0 -1.184069 7.378489 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832643 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654756 4.216151 4.778208 0.000000 5 N 5.378436 3.427798 5.617152 3.005363 0.000000 6 N 6.183140 4.702403 5.768832 3.121382 1.348293 7 N 7.488922 4.539808 5.745837 4.797318 2.185601 8 N 2.551584 5.223643 7.403763 2.809681 4.514973 9 N 9.329652 12.576989 13.252695 9.030315 10.427682 10 C 7.350880 5.169966 5.811394 4.230298 2.075077 11 C 6.306646 3.318798 5.600062 4.118766 1.344191 12 C 3.965657 2.910616 5.887941 2.415636 1.440378 13 C 3.993366 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063978 5.790596 2.436244 3.824204 15 C 3.753778 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200383 7.107851 2.962344 4.296555 17 C 1.712920 6.230973 9.481425 5.005270 5.942917 18 C 2.538949 6.268499 8.773738 4.115050 5.456188 19 C 8.173509 11.465301 12.342624 8.000893 9.421244 20 C 3.976222 7.543757 9.507663 4.791885 6.230381 21 C 4.690739 8.615614 10.867746 6.119009 7.231807 22 C 6.061743 9.834952 11.684919 6.998945 8.170431 23 C 6.750407 10.111253 11.286027 6.791764 8.238090 24 C 6.282667 9.220132 9.983578 5.626030 7.374827 25 C 4.970315 7.909955 9.023261 4.493826 6.325228 26 C 5.199216 2.365593 3.614185 2.346011 2.877621 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606814 29 C 7.731755 3.612035 2.345549 4.925012 4.941822 30 C 6.820825 2.344404 3.601030 4.776969 4.388187 31 C 5.519021 1.357241 4.053578 3.666246 3.354640 32 H 8.264908 6.219503 6.217049 4.910568 3.113062 33 H 6.230825 2.672158 5.813070 4.650962 2.126861 34 H 4.165297 4.757584 5.715418 0.970864 3.415607 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444969 7.120256 10.554791 6.062931 6.844396 37 H 4.413350 8.617918 11.381235 6.625817 7.456261 38 H 6.757348 10.686988 12.732267 8.021310 9.016885 39 H 7.105372 9.668314 9.838950 5.800311 7.709892 40 H 4.910265 7.307701 8.011606 3.629732 5.812706 41 H 6.505547 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964111 5.901734 43 H 7.252871 2.556210 4.497958 5.741225 5.043750 44 H 3.699640 2.319879 6.397017 3.345311 2.052568 45 H 3.617313 3.891601 6.706826 2.576926 2.053897 46 H 4.227855 4.804230 5.416279 2.555832 5.204300 47 H 3.541545 4.577814 6.406878 3.897638 5.934004 48 H 4.647234 3.726992 4.682561 3.260520 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676379 0.000000 9 N 9.782999 11.997284 7.608337 0.000000 10 C 1.318605 1.356241 6.131506 10.833365 0.000000 11 C 2.202429 1.316532 5.757187 11.721540 2.080961 12 C 2.436013 3.585712 3.288422 9.918927 3.463417 13 C 3.210063 4.413990 2.959537 9.974457 4.227989 14 C 4.647662 5.820191 2.465139 10.012347 5.717898 15 C 5.698781 6.886924 3.135385 10.288319 6.730758 16 C 4.958177 6.459735 1.300751 8.866555 6.177228 17 C 6.433857 8.090446 2.300816 7.744265 7.690946 18 C 5.710572 7.604188 1.376174 6.844785 7.016968 19 C 8.855282 11.078834 6.466606 1.158954 9.960662 20 C 6.186064 8.270710 2.455429 5.378700 7.481501 21 C 7.164408 9.210797 3.726578 4.819529 8.417079 22 C 7.911287 10.037691 4.865506 3.500824 9.117680 23 C 7.799620 10.017795 5.071412 2.586640 8.976851 24 C 6.909323 9.159806 4.230095 3.503391 8.103264 25 C 6.047679 8.252065 2.851315 4.822609 7.313898 26 C 3.657747 4.167875 4.416631 11.330322 4.285457 27 C 4.038097 4.526795 5.178830 11.552566 4.491593 28 C 5.010352 4.954131 6.520974 12.879336 5.160718 29 C 5.603932 5.081532 7.184859 13.934198 5.624055 30 C 5.332532 4.753864 6.661156 13.758774 5.454143 31 C 4.410858 4.285668 5.338137 12.518355 4.806617 32 H 2.093596 2.144069 6.857730 10.847279 1.077169 33 H 3.225081 2.145468 6.092303 12.480929 3.138945 34 H 3.454146 5.367745 1.993139 8.157958 4.693499 35 H 5.072977 5.879991 3.315346 10.917315 6.017468 36 H 7.319866 8.950366 3.339854 7.701908 8.556318 37 H 7.536525 9.447195 4.069768 5.620790 8.769315 38 H 8.765195 10.843157 5.823341 3.479609 9.938095 39 H 7.111732 9.369683 4.865097 3.484920 8.239419 40 H 5.537677 7.720344 2.495060 5.635459 6.796328 41 H 3.975168 4.881316 4.934005 10.780679 4.541431 42 H 6.516889 5.768606 8.253554 14.943446 6.392980 43 H 6.087973 5.234865 7.413551 14.645060 6.117995 44 H 3.279278 3.905402 3.766903 10.645106 4.105479 45 H 2.600898 4.193050 2.688212 8.939072 3.801600 46 H 5.621114 7.058343 2.928433 9.534964 6.702692 47 H 6.657405 7.844356 3.442943 10.479407 7.722571 48 H 5.897774 6.796855 4.135525 11.231584 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059180 4.642837 4.775078 3.904005 4.685360 18 C 6.701580 4.261758 4.243122 3.657465 4.328557 19 C 10.729646 8.843133 8.893755 8.885362 9.193371 20 C 7.539969 5.241855 5.256239 4.914150 5.440384 21 C 8.506306 6.291241 6.504432 6.129372 6.731577 22 C 9.463049 7.367356 7.566676 7.320520 7.834366 23 C 9.560918 7.552852 7.595339 7.511088 7.870391 24 C 8.712984 6.706119 6.560937 6.562505 6.804693 25 C 7.668839 5.507007 5.307280 5.204428 5.504025 26 C 3.275492 2.526999 1.516899 2.515761 3.005633 27 C 3.988713 3.631446 2.524607 3.556884 3.573075 28 C 4.572010 4.768037 3.792937 4.697690 4.577411 29 C 4.599152 5.104596 4.333169 5.071150 5.083530 30 C 3.985561 4.385384 3.832051 4.404261 4.703198 31 C 3.273608 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126397 6.639661 7.570829 33 H 1.077347 2.826905 3.682257 4.707019 5.885207 34 H 4.664422 2.621644 1.920090 2.500078 3.033651 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928197 5.585007 5.825545 4.937371 5.690470 37 H 8.664025 6.453055 6.799813 6.301037 7.018431 38 H 10.278421 8.231793 8.528950 8.252398 8.813450 39 H 9.030692 7.162951 6.898031 7.032281 7.137724 40 H 7.144119 5.016925 4.583643 4.572013 4.725265 41 H 4.483903 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151551 5.412470 6.114833 6.040425 43 H 4.452459 5.044189 4.676144 5.091803 5.453722 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207093 46 H 6.166500 4.169162 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712553 3.018464 2.496353 3.709271 1.398292 22 C 5.963308 4.394556 3.763942 2.447043 2.416783 23 C 6.305995 5.195790 4.258155 1.427687 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276216 6.743219 27 C 4.831427 7.193725 6.540892 10.560144 7.378071 28 C 6.074134 8.471125 7.884687 11.904873 8.754094 29 C 6.521386 8.909127 8.511751 12.921319 9.526841 30 C 5.825331 8.127933 7.909872 12.698400 9.050877 31 C 4.495997 6.775073 6.558805 11.439562 7.717104 32 H 7.044167 8.467672 7.696370 10.057614 7.993658 33 H 5.482366 7.202630 7.028134 11.452158 8.019001 34 H 2.496701 4.242061 3.231405 7.103540 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724491 2.720696 4.572130 2.154556 38 H 6.850717 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396754 40 H 3.755206 4.025704 2.674451 4.583195 2.142991 41 H 4.854061 7.113357 6.283599 9.830539 6.939755 42 H 7.578838 9.968892 9.583967 13.944743 10.595664 43 H 6.468631 8.673099 8.597230 13.567625 9.808978 44 H 3.048895 4.665124 4.601954 9.545432 5.747019 45 H 2.623885 3.921991 3.447473 7.860563 4.309531 46 H 2.745582 4.788893 4.146491 8.476597 5.019937 47 H 2.700004 4.528830 4.396400 9.376480 5.559560 48 H 3.427346 5.714990 5.377460 10.154029 6.478000 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014338 7.910047 6.698277 27 C 8.711438 9.628106 9.391613 8.171417 7.077094 28 C 10.088321 11.009986 10.756327 9.517838 8.443342 29 C 10.818273 11.837005 11.712190 10.533777 9.381833 30 C 10.271401 11.383837 11.419646 10.339529 9.106161 31 C 8.914037 10.045526 10.136029 9.105256 7.844600 32 H 8.885865 9.449541 9.194982 8.331359 7.694758 33 H 8.971402 10.023960 10.224387 9.401894 8.275131 34 H 5.160365 6.037546 5.860440 4.727885 3.549544 35 H 6.797834 8.060861 8.379134 7.515100 6.143211 36 H 2.914573 4.237206 5.264654 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296133 9.100742 8.731260 7.454495 6.457838 42 H 11.893310 12.903497 12.753141 11.555276 10.422611 43 H 10.977781 12.140546 12.261844 11.232126 9.968850 44 H 6.694163 7.868480 8.214033 7.466049 6.219076 45 H 5.285901 6.338310 6.570754 5.815791 4.650860 46 H 6.373849 7.347616 7.216213 6.058030 4.837773 47 H 6.757775 7.899569 8.039818 7.069673 5.768749 48 H 7.786301 8.873266 8.855666 7.735922 6.465840 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174320 5.768819 6.330413 6.324691 33 H 3.350755 4.241781 4.665118 4.385994 3.517376 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235586 8.262401 9.532879 9.935549 9.105929 37 H 8.310954 9.147200 10.505892 11.120045 10.450262 38 H 10.030602 10.650351 12.032918 12.827361 12.325752 39 H 8.136461 8.216077 9.514975 10.625619 10.571172 40 H 5.880808 6.139315 7.486907 8.480697 8.301493 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721678 5.487563 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771047 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417715 5.335159 5.210197 0.000000 35 H 2.797453 7.017051 4.408722 3.506187 0.000000 36 H 7.756720 9.312510 8.044128 5.277448 5.197338 37 H 9.075198 9.309895 9.029058 5.700692 6.818909 38 H 10.973190 10.250868 10.820517 7.063434 8.932389 39 H 9.408804 8.362802 9.784303 4.992109 8.045132 40 H 7.096822 7.194174 7.758495 2.737911 5.590520 41 H 3.357738 5.078007 4.935934 3.150640 4.414765 42 H 3.376615 7.020068 5.159073 6.903257 5.942123 43 H 2.128750 7.008730 3.760247 6.533407 4.522531 44 H 2.962870 5.150192 2.558229 3.528475 2.456103 45 H 4.131930 4.666075 3.717796 2.380890 3.252348 46 H 4.351813 7.433066 6.367171 2.574661 3.053682 47 H 4.501207 8.585469 6.689746 3.864964 2.512795 48 H 3.200026 7.614891 5.754172 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692970 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186650 8.843717 10.146979 7.394857 5.468598 42 H 10.990620 12.198427 13.898534 11.608679 9.502190 43 H 9.597988 11.071256 13.048326 11.517928 9.210477 44 H 5.527622 6.688051 8.668024 8.014645 5.811857 45 H 4.821192 5.458739 7.180130 6.351043 4.310266 46 H 5.805911 6.817164 8.371368 6.278962 3.955945 47 H 5.431177 6.953920 8.829544 7.477605 5.104227 48 H 6.719096 8.079157 9.864365 7.988301 5.618679 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439960 6.187647 4.649092 4.322119 47 H 4.729274 6.819611 6.074926 4.773345 4.901183 48 H 3.322474 5.107259 4.707019 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675206242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276920022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000002 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000245 0.000001408 -0.000000128 2 9 0.000001317 0.000001701 0.000000628 3 9 0.000000361 0.000000341 0.000000181 4 8 -0.000000112 -0.000000207 -0.000000053 5 7 0.000001444 -0.000000277 0.000000675 6 7 0.000001383 -0.000001048 0.000000665 7 7 0.000002343 -0.000000665 0.000001090 8 7 -0.000000649 0.000000169 -0.000000272 9 7 -0.000002356 -0.000003388 -0.000001077 10 6 0.000001908 -0.000001288 0.000000915 11 6 0.000002072 -0.000000034 0.000000988 12 6 0.000000933 0.000000197 0.000000446 13 6 0.000000323 0.000000478 0.000000169 14 6 -0.000000088 0.000001115 -0.000000055 15 6 -0.000000752 0.000001314 -0.000000367 16 6 -0.000000344 0.000000838 -0.000000152 17 6 -0.000000585 0.000000672 -0.000000281 18 6 -0.000000791 0.000000054 -0.000000412 19 6 -0.000002351 -0.000002623 -0.000001211 20 6 -0.000001137 -0.000000668 -0.000000551 21 6 -0.000001142 -0.000000904 -0.000000500 22 6 -0.000001364 -0.000001629 -0.000000748 23 6 -0.000001751 -0.000002091 -0.000000794 24 6 -0.000001782 -0.000001878 -0.000000677 25 6 -0.000001367 -0.000001220 -0.000000627 26 6 0.000000615 0.000000723 0.000000280 27 6 0.000000360 0.000000400 0.000000160 28 6 0.000000598 0.000000685 0.000000271 29 6 0.000001090 0.000001279 0.000000515 30 6 0.000001325 0.000001638 0.000000606 31 6 0.000001072 0.000001362 0.000000495 32 1 0.000001998 -0.000001853 0.000000944 33 1 0.000002276 0.000000530 0.000001075 34 1 -0.000000342 -0.000000329 -0.000000161 35 1 0.000000227 0.000001618 0.000000104 36 1 -0.000000704 0.000000741 -0.000000322 37 1 -0.000000967 -0.000000491 -0.000000450 38 1 -0.000001546 -0.000001709 -0.000000765 39 1 -0.000002006 -0.000002236 -0.000000920 40 1 -0.000001396 -0.000001021 -0.000000655 41 1 -0.000000014 -0.000000080 -0.000000004 42 1 0.000001260 0.000001488 0.000000595 43 1 0.000001694 0.000002117 0.000000793 44 1 0.000001239 0.000000718 0.000000576 45 1 0.000000733 -0.000000112 0.000000331 46 1 -0.000001103 0.000000824 -0.000000519 47 1 -0.000001077 0.000001780 -0.000000508 48 1 -0.000000600 0.000001560 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000025 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= -5.00D-11 DEPred=-8.22D-12 R= 6.09D+00 Trust test= 6.09D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00155 0.00172 0.00290 0.00353 0.00687 Eigenvalues --- 0.00865 0.01144 0.01339 0.01693 0.01737 Eigenvalues --- 0.01830 0.01873 0.01938 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02268 0.02279 0.02284 Eigenvalues --- 0.02300 0.02316 0.02317 0.02336 0.02436 Eigenvalues --- 0.02518 0.02640 0.02909 0.03753 0.04582 Eigenvalues --- 0.04910 0.05008 0.05364 0.05472 0.05591 Eigenvalues --- 0.05703 0.05989 0.06479 0.06750 0.07297 Eigenvalues --- 0.07621 0.08277 0.08301 0.09555 0.12790 Eigenvalues --- 0.14630 0.15639 0.15818 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16027 0.16102 0.16201 0.16774 0.17247 Eigenvalues --- 0.19088 0.19602 0.21040 0.22039 0.22266 Eigenvalues --- 0.22831 0.22923 0.23062 0.23809 0.24162 Eigenvalues --- 0.24417 0.24622 0.24901 0.24989 0.25014 Eigenvalues --- 0.25536 0.25739 0.25949 0.26299 0.27489 Eigenvalues --- 0.29610 0.29858 0.30575 0.30902 0.32297 Eigenvalues --- 0.33554 0.34258 0.34774 0.34988 0.35036 Eigenvalues --- 0.35120 0.35186 0.35430 0.35859 0.35953 Eigenvalues --- 0.35992 0.36027 0.36029 0.36051 0.36187 Eigenvalues --- 0.36485 0.36491 0.36536 0.37224 0.38471 Eigenvalues --- 0.39192 0.40974 0.41803 0.42722 0.42937 Eigenvalues --- 0.43501 0.44158 0.46138 0.46217 0.47178 Eigenvalues --- 0.47298 0.47593 0.47881 0.48085 0.48344 Eigenvalues --- 0.48837 0.50149 0.50941 0.52222 0.52796 Eigenvalues --- 0.53113 0.53698 0.54943 0.56132 0.60863 Eigenvalues --- 0.64065 0.68815 1.29223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.97326918D-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= 1.55115483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.491764D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900738 8.092268 6.695087 2 9 0 -1.721935 11.017722 3.033583 3 9 0 2.311660 9.208264 -0.085597 4 8 0 1.182228 8.320702 4.471582 5 7 0 1.081397 11.279521 4.988725 6 7 0 2.355816 11.068367 5.374940 7 7 0 2.181710 13.006217 4.224080 8 7 0 -0.474765 7.323561 6.509813 9 7 0 3.565071 4.010580 12.040696 10 6 0 2.971541 12.130599 4.894041 11 6 0 0.999587 12.431905 4.301580 12 6 0 0.044981 10.310214 5.235655 13 6 0 0.064275 9.133269 4.230943 14 6 0 -1.252586 8.310145 4.388833 15 6 0 -1.247099 7.079958 3.480818 16 6 0 -1.420933 7.886518 5.817138 17 6 0 -2.169454 7.369943 8.065330 18 6 0 -0.874242 7.027261 7.792965 19 6 0 2.814072 4.523606 11.322380 20 6 0 0.071301 6.388395 8.713539 21 6 0 -0.192581 6.308569 10.084384 22 6 0 0.700470 5.696677 10.942106 23 6 0 1.887087 5.154667 10.438780 24 6 0 2.164405 5.234428 9.071845 25 6 0 1.261896 5.845992 8.221769 26 6 0 0.183827 9.635114 2.804464 27 6 0 1.217007 9.191698 1.985628 28 6 0 1.306597 9.651804 0.684941 29 6 0 0.400628 10.547858 0.149012 30 6 0 -0.631535 11.001415 0.958254 31 6 0 -0.717788 10.539238 2.255866 32 1 0 4.028167 12.282127 5.038526 33 1 0 0.071187 12.800431 3.897926 34 1 0 1.026351 7.880745 5.322885 35 1 0 -2.084117 8.960758 4.117933 36 1 0 -2.727449 7.222427 8.973512 37 1 0 -1.096451 6.741356 10.489457 38 1 0 0.491394 5.641091 12.000454 39 1 0 3.081943 4.815776 8.684670 40 1 0 1.469445 5.903060 7.163683 41 1 0 1.944175 8.496008 2.372363 42 1 0 0.507738 10.883006 -0.871663 43 1 0 -1.364377 11.708329 0.598541 44 1 0 -0.909863 10.827897 5.198379 45 1 0 0.190842 9.913825 6.237838 46 1 0 -0.389479 6.452575 3.715203 47 1 0 -2.156690 6.498633 3.621130 48 1 0 -1.184075 7.378492 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832647 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654758 4.216151 4.778207 0.000000 5 N 5.378443 3.427797 5.617152 3.005363 0.000000 6 N 6.183148 4.702401 5.768830 3.121382 1.348293 7 N 7.488929 4.539806 5.745838 4.797319 2.185601 8 N 2.551584 5.223642 7.403763 2.809680 4.514971 9 N 9.329652 12.576986 13.252696 9.030314 10.427676 10 C 7.350887 5.169963 5.811393 4.230298 2.075077 11 C 6.306652 3.318797 5.600064 4.118767 1.344191 12 C 3.965663 2.910615 5.887942 2.415636 1.440378 13 C 3.993369 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436243 3.824204 15 C 3.753774 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962345 4.296556 17 C 1.712920 6.230975 9.481425 5.005271 5.942922 18 C 2.538949 6.268500 8.773738 4.115051 5.456189 19 C 8.173508 11.465298 12.342624 8.000892 9.421238 20 C 3.976222 7.543757 9.507663 4.791885 6.230381 21 C 4.690739 8.615616 10.867749 6.119013 7.231813 22 C 6.061743 9.834953 11.684922 6.998948 8.170434 23 C 6.750407 10.111251 11.286028 6.791763 8.238086 24 C 6.282667 9.220127 9.983576 5.626027 7.374817 25 C 4.970315 7.909951 9.023259 4.493822 6.325218 26 C 5.199217 2.365593 3.614185 2.346011 2.877620 27 C 6.351659 3.615239 2.342758 2.634352 3.660053 28 C 7.500379 4.068644 1.341868 4.015713 4.606814 29 C 7.731756 3.612035 2.345549 4.925011 4.941822 30 C 6.820827 2.344404 3.601030 4.776969 4.388186 31 C 5.519023 1.357241 4.053578 3.666246 3.354639 32 H 8.264916 6.219501 6.217047 4.910568 3.113062 33 H 6.230831 2.672158 5.813075 4.650964 2.126861 34 H 4.165298 4.757584 5.715418 0.970864 3.415606 35 H 2.839519 2.353315 6.087182 3.347200 4.019380 36 H 2.444968 7.120259 10.554792 6.062933 6.844402 37 H 4.413349 8.617923 11.381240 6.625823 7.456273 38 H 6.757348 10.686991 12.732271 8.021314 9.016892 39 H 7.105372 9.668308 9.838946 5.800304 7.709876 40 H 4.910266 7.307695 8.011601 3.629723 5.812689 41 H 6.505547 4.498513 2.585328 2.240093 3.916335 42 H 8.755664 4.498949 2.583950 5.964110 5.901734 43 H 7.252873 2.556211 4.497958 5.741225 5.043749 44 H 3.699646 2.319879 6.397018 3.345311 2.052568 45 H 3.617321 3.891601 6.706826 2.576926 2.053898 46 H 4.227851 4.804229 5.416277 2.555832 5.204300 47 H 3.541539 4.577815 6.406877 3.897638 5.934004 48 H 4.647231 3.726992 4.682560 3.260520 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829461 6.676377 0.000000 9 N 9.782993 11.997277 7.608337 0.000000 10 C 1.318605 1.356241 6.131505 10.833359 0.000000 11 C 2.202429 1.316532 5.757185 11.721533 2.080961 12 C 2.436013 3.585712 3.288420 9.918921 3.463417 13 C 3.210062 4.413990 2.959536 9.974455 4.227988 14 C 4.647662 5.820191 2.465139 10.012347 5.717898 15 C 5.698781 6.886924 3.135388 10.288323 6.730758 16 C 4.958179 6.459736 1.300751 8.866555 6.177229 17 C 6.433864 8.090452 2.300816 7.744264 7.690952 18 C 5.710574 7.604190 1.376174 6.844785 7.016970 19 C 8.855277 11.078828 6.466606 1.158954 9.960656 20 C 6.186064 8.270710 2.455429 5.378700 7.481501 21 C 7.164416 9.210804 3.726579 4.819529 8.417087 22 C 7.911292 10.037695 4.865506 3.500823 9.117686 23 C 7.799617 10.017791 5.071412 2.586639 8.976847 24 C 6.909311 9.159794 4.230095 3.503391 8.103252 25 C 6.047668 8.252054 2.851314 4.822609 7.313887 26 C 3.657745 4.167875 4.416631 11.330321 4.285455 27 C 4.038095 4.526795 5.178830 11.552566 4.491592 28 C 5.010350 4.954131 6.520974 12.879335 5.160716 29 C 5.603929 5.081532 7.184859 13.934197 5.624053 30 C 5.332530 4.753862 6.661156 13.758772 5.454140 31 C 4.410855 4.285667 5.338137 12.518353 4.806615 32 H 2.093596 2.144069 6.857729 10.847273 1.077169 33 H 3.225082 2.145468 6.092300 12.480922 3.138945 34 H 3.454145 5.367745 1.993139 8.157957 4.693498 35 H 5.072976 5.879990 3.315346 10.917315 6.017467 36 H 7.319874 8.950373 3.339854 7.701908 8.556326 37 H 7.536541 9.447209 4.069769 5.620789 8.769331 38 H 8.765205 10.843166 5.823342 3.479608 9.938105 39 H 7.111713 9.369664 4.865096 3.484920 8.239398 40 H 5.537657 7.720325 2.495059 5.635458 6.796308 41 H 3.975167 4.881318 4.934005 10.780679 4.541431 42 H 6.516886 5.768605 8.253554 14.943445 6.392978 43 H 6.087970 5.234862 7.413551 14.645057 6.117992 44 H 3.279278 3.905402 3.766900 10.645100 4.105479 45 H 2.600899 4.193050 2.688209 8.939065 3.801600 46 H 5.621113 7.058343 2.928436 9.534969 6.702692 47 H 6.657404 7.844356 3.442945 10.479411 7.722571 48 H 5.897773 6.796855 4.135528 11.231588 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560956 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505244 1.499285 2.477731 17 C 7.059185 4.642841 4.775080 3.904005 4.685358 18 C 6.701580 4.261758 4.243122 3.657465 4.328558 19 C 10.729640 8.843128 8.893754 8.885362 9.193375 20 C 7.539967 5.241854 5.256239 4.914151 5.440387 21 C 8.506311 6.291245 6.504435 6.129373 6.731577 22 C 9.463051 7.367358 7.566678 7.320521 7.834368 23 C 9.560913 7.552849 7.595338 7.511088 7.870394 24 C 8.712973 6.706110 6.560933 6.562505 6.804699 25 C 7.668829 5.506999 5.307276 5.204428 5.504030 26 C 3.275493 2.526999 1.516899 2.515760 3.005632 27 C 3.988715 3.631446 2.524607 3.556884 3.573074 28 C 4.572012 4.768037 3.792937 4.697689 4.577410 29 C 4.599153 5.104596 4.333169 5.071150 5.083529 30 C 3.985561 4.385384 3.832051 4.404261 4.703198 31 C 3.273608 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126396 6.639660 7.570828 33 H 1.077347 2.826905 3.682259 4.707020 5.885208 34 H 4.664422 2.621643 1.920089 2.500078 3.033653 35 H 4.646699 2.757424 2.158267 1.090012 2.154976 36 H 7.928203 5.585013 5.825547 4.937371 5.690467 37 H 8.664037 6.453064 6.799818 6.301038 7.018430 38 H 10.278427 8.231798 8.528953 8.252399 8.813450 39 H 9.030675 7.162939 6.898025 7.032281 7.137731 40 H 7.144103 5.016911 4.583636 4.572013 4.725272 41 H 4.483905 3.885450 2.719273 3.784175 3.663073 42 H 5.422495 6.151551 5.412470 6.114833 6.040424 43 H 4.452459 5.044189 4.676144 5.091803 5.453722 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166501 4.169162 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018463 2.496353 3.709270 1.398292 22 C 5.963308 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192386 5.727613 10.276215 6.743219 27 C 4.831427 7.193726 6.540892 10.560144 7.378071 28 C 6.074134 8.471125 7.884687 11.904873 8.754095 29 C 6.521386 8.909128 8.511752 12.921319 9.526842 30 C 5.825332 8.127934 7.909873 12.698399 9.050877 31 C 4.495998 6.775075 6.558805 11.439560 7.717104 32 H 7.044168 8.467679 7.696373 10.057609 7.993659 33 H 5.482367 7.202634 7.028134 11.452152 8.018999 34 H 2.496701 4.242063 3.231406 7.103539 3.825672 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724490 2.720696 4.572129 2.154556 38 H 6.850718 5.055120 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755206 4.025705 2.674452 4.583195 2.142991 41 H 4.854061 7.113357 6.283600 9.830540 6.939756 42 H 7.578838 9.968893 9.583967 13.944742 10.595665 43 H 6.468631 8.673101 8.597230 13.567623 9.808978 44 H 3.048896 4.665128 4.601954 9.545426 5.747017 45 H 2.623887 3.921997 3.447474 7.860558 4.309529 46 H 2.745582 4.788892 4.146492 8.476603 5.019940 47 H 2.700003 4.528826 4.396400 9.376484 5.559562 48 H 3.427346 5.714988 5.377461 10.154033 6.478003 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012790 9.055353 9.014337 7.910043 6.698273 27 C 8.711441 9.628109 9.391613 8.171415 7.077091 28 C 10.088324 11.009989 10.756327 9.517836 8.443339 29 C 10.818275 11.837007 11.712190 10.533774 9.381830 30 C 10.271404 11.383839 11.419645 10.339525 9.106158 31 C 8.914039 10.045527 10.136027 9.105252 7.844597 32 H 8.885875 9.449548 9.194979 8.331346 7.694746 33 H 8.971405 10.023961 10.224381 9.401883 8.275121 34 H 5.160368 6.037549 5.860439 4.727881 3.549539 35 H 6.797834 8.060861 8.379134 7.515099 6.143210 36 H 2.914572 4.237205 5.264654 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296137 9.100745 8.731260 7.454493 6.457836 42 H 11.893313 12.903500 12.753141 11.555273 10.422609 43 H 10.977783 12.140547 12.261843 11.232123 9.968847 44 H 6.694166 7.868480 8.214028 7.466041 6.219067 45 H 5.285906 6.338312 6.570749 5.815781 4.650850 46 H 6.373850 7.347618 7.216218 6.058037 4.837780 47 H 6.757774 7.899569 8.039822 7.069680 5.768757 48 H 7.786302 8.873268 8.855670 7.735928 6.465845 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174317 5.768816 6.330409 6.324687 33 H 3.350758 4.241785 4.665122 4.385998 3.517379 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235588 8.262402 9.532880 9.935550 9.105930 37 H 8.310960 9.147205 10.505897 11.120050 10.450267 38 H 10.030605 10.650355 12.032922 12.827365 12.325755 39 H 8.136456 8.216072 9.514971 10.625614 10.571166 40 H 5.880801 6.139309 7.486901 8.480691 8.301487 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359566 3.615940 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527933 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417715 5.335158 5.210198 0.000000 35 H 2.797454 7.017050 4.408722 3.506187 0.000000 36 H 7.756722 9.312519 8.044133 5.277450 5.197337 37 H 9.075203 9.309913 9.029067 5.700698 6.818910 38 H 10.973193 10.250880 10.820522 7.063438 8.932390 39 H 9.408798 8.362780 9.784288 4.992103 8.045131 40 H 7.096816 7.194153 7.758481 2.737902 5.590520 41 H 3.357738 5.078006 4.935938 3.150640 4.414764 42 H 3.376615 7.020064 5.159077 6.903257 5.942123 43 H 2.128750 7.008726 3.760249 6.533407 4.522531 44 H 2.962871 5.150192 2.558228 3.528474 2.456103 45 H 4.131930 4.666076 3.717795 2.380888 3.252348 46 H 4.351812 7.433065 6.367173 2.574663 3.053682 47 H 4.501208 8.585468 6.689747 3.864965 2.512795 48 H 3.200025 7.614890 5.754173 3.670517 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278085 0.000000 38 H 4.692969 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186651 8.843722 10.146983 7.394853 5.468592 42 H 10.990621 12.198432 13.898538 11.608674 9.502186 43 H 9.597990 11.071260 13.048329 11.517922 9.210471 44 H 5.527627 6.688059 8.668027 8.014633 5.811845 45 H 4.821199 5.458749 7.180135 6.351028 4.310250 46 H 5.805910 6.817163 8.371370 6.278971 3.955955 47 H 5.431173 6.953915 8.829542 7.477615 5.104238 48 H 6.719093 8.079156 9.864366 7.988308 5.618686 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380057 6.439959 6.187646 4.649092 4.322119 47 H 4.729273 6.819611 6.074926 4.773345 4.901184 48 H 3.322474 5.107258 4.707019 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675335901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277049685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3533 3342. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000401 0.000001506 -0.000000141 2 9 0.000001305 0.000001692 0.000000627 3 9 0.000000363 0.000000349 0.000000187 4 8 -0.000000112 -0.000000206 -0.000000004 5 7 0.000001469 -0.000000278 0.000000731 6 7 0.000001323 -0.000001021 0.000000642 7 7 0.000002371 -0.000000616 0.000001135 8 7 -0.000000784 0.000000136 -0.000000140 9 7 -0.000002332 -0.000003414 -0.000001057 10 6 0.000001921 -0.000001305 0.000000905 11 6 0.000002072 -0.000000125 0.000000931 12 6 0.000000993 0.000000210 0.000000452 13 6 0.000000327 0.000000462 0.000000151 14 6 -0.000000117 0.000001132 -0.000000109 15 6 -0.000000760 0.000001315 -0.000000368 16 6 -0.000000127 0.000000720 -0.000000059 17 6 -0.000000539 0.000000634 -0.000000208 18 6 -0.000000604 0.000000096 -0.000000676 19 6 -0.000002456 -0.000002544 -0.000001304 20 6 -0.000001159 -0.000000663 -0.000000565 21 6 -0.000001159 -0.000000860 -0.000000531 22 6 -0.000001281 -0.000001649 -0.000000751 23 6 -0.000001672 -0.000002152 -0.000000749 24 6 -0.000001829 -0.000001896 -0.000000627 25 6 -0.000001402 -0.000001220 -0.000000656 26 6 0.000000622 0.000000712 0.000000275 27 6 0.000000355 0.000000407 0.000000174 28 6 0.000000618 0.000000671 0.000000280 29 6 0.000001093 0.000001283 0.000000504 30 6 0.000001304 0.000001641 0.000000608 31 6 0.000001078 0.000001355 0.000000504 32 1 0.000001993 -0.000001843 0.000000952 33 1 0.000002263 0.000000538 0.000001055 34 1 -0.000000344 -0.000000325 -0.000000192 35 1 0.000000214 0.000001625 0.000000098 36 1 -0.000000732 0.000000747 -0.000000295 37 1 -0.000000958 -0.000000457 -0.000000443 38 1 -0.000001550 -0.000001674 -0.000000752 39 1 -0.000002034 -0.000002260 -0.000000933 40 1 -0.000001423 -0.000001045 -0.000000614 41 1 -0.000000016 -0.000000066 -0.000000004 42 1 0.000001260 0.000001491 0.000000586 43 1 0.000001687 0.000002114 0.000000790 44 1 0.000001203 0.000000732 0.000000571 45 1 0.000000724 -0.000000118 0.000000330 46 1 -0.000001103 0.000000826 -0.000000516 47 1 -0.000001069 0.000001788 -0.000000509 48 1 -0.000000598 0.000001557 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000060 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 Trust test= 0.00D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00152 0.00262 0.00283 0.00354 0.00681 Eigenvalues --- 0.00863 0.01147 0.01343 0.01690 0.01727 Eigenvalues --- 0.01830 0.01873 0.01938 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02244 0.02256 0.02269 0.02280 0.02284 Eigenvalues --- 0.02300 0.02316 0.02317 0.02337 0.02437 Eigenvalues --- 0.02518 0.02638 0.02906 0.03750 0.04582 Eigenvalues --- 0.04855 0.05008 0.05364 0.05459 0.05587 Eigenvalues --- 0.05702 0.05994 0.06486 0.06746 0.07154 Eigenvalues --- 0.07574 0.08246 0.08286 0.09541 0.12787 Eigenvalues --- 0.14538 0.15557 0.15819 0.15921 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16027 0.16104 0.16193 0.16766 0.17208 Eigenvalues --- 0.19074 0.19612 0.20968 0.22034 0.22201 Eigenvalues --- 0.22797 0.22891 0.23068 0.23792 0.24137 Eigenvalues --- 0.24393 0.24620 0.24881 0.24990 0.25010 Eigenvalues --- 0.25437 0.25740 0.25945 0.26294 0.27505 Eigenvalues --- 0.29552 0.29861 0.30571 0.30895 0.32305 Eigenvalues --- 0.33539 0.34201 0.34768 0.34985 0.35035 Eigenvalues --- 0.35120 0.35181 0.35427 0.35859 0.35953 Eigenvalues --- 0.35992 0.36026 0.36029 0.36043 0.36185 Eigenvalues --- 0.36484 0.36485 0.36526 0.37238 0.38437 Eigenvalues --- 0.39202 0.40947 0.41693 0.42682 0.42932 Eigenvalues --- 0.43474 0.44158 0.46138 0.46241 0.47164 Eigenvalues --- 0.47276 0.47588 0.47880 0.48124 0.48343 Eigenvalues --- 0.48835 0.50091 0.50922 0.52163 0.52764 Eigenvalues --- 0.53116 0.53698 0.54944 0.56091 0.60852 Eigenvalues --- 0.64062 0.68770 1.29133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.79869103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52316849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 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D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.655136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092300 6.695095 2 9 0 -1.721951 11.017699 3.033567 3 9 0 2.311693 9.208292 -0.085580 4 8 0 1.182238 8.320720 4.471592 5 7 0 1.081368 11.279538 4.988729 6 7 0 2.355786 11.068403 5.374961 7 7 0 2.181668 13.006244 4.224087 8 7 0 -0.474760 7.323547 6.509807 9 7 0 3.565049 4.010522 12.040681 10 6 0 2.971503 12.130640 4.894062 11 6 0 0.999552 12.431917 4.301577 12 6 0 0.044962 10.310220 5.235653 13 6 0 0.064277 9.133272 4.230943 14 6 0 -1.252576 8.310134 4.388828 15 6 0 -1.247068 7.079943 3.480819 16 6 0 -1.420925 7.886513 5.817135 17 6 0 -2.169434 7.369977 8.065340 18 6 0 -0.874231 7.027268 7.792965 19 6 0 2.814056 4.523561 11.322368 20 6 0 0.071307 6.388393 8.713536 21 6 0 -0.192530 6.308652 10.084395 22 6 0 0.700515 5.696747 10.942115 23 6 0 1.887078 5.154638 10.438772 24 6 0 2.164353 5.234314 9.071822 25 6 0 1.261851 5.845894 8.221750 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217024 9.191714 1.985637 28 6 0 1.306618 9.651818 0.684950 29 6 0 0.400639 10.547858 0.149012 30 6 0 -0.631537 11.001402 0.958245 31 6 0 -0.717792 10.539226 2.255858 32 1 0 4.028124 12.282182 5.038559 33 1 0 0.071151 12.800429 3.897909 34 1 0 1.026359 7.880757 5.322891 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727423 7.222473 8.973527 37 1 0 -1.096357 6.741520 10.489478 38 1 0 0.491475 5.641227 12.000473 39 1 0 3.081851 4.815587 8.684635 40 1 0 1.469365 5.902898 7.163653 41 1 0 1.944200 8.496035 2.372378 42 1 0 0.507752 10.883006 -0.871663 43 1 0 -1.364386 11.708305 0.598526 44 1 0 -0.909888 10.827891 5.198369 45 1 0 0.190819 9.913835 6.237838 46 1 0 -0.389444 6.452568 3.715216 47 1 0 -2.156655 6.498610 3.621124 48 1 0 -1.184035 7.378472 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378400 3.427801 5.617151 3.005363 0.000000 6 N 6.183104 4.702407 5.768836 3.121385 1.348293 7 N 7.488884 4.539812 5.745832 4.797317 2.185601 8 N 2.551585 5.223647 7.403763 2.809682 4.514983 9 N 9.329649 12.577003 13.252695 9.030321 10.427717 10 C 7.350843 5.169970 5.811395 4.230299 2.075077 11 C 6.306609 3.318801 5.600055 4.118764 1.344191 12 C 3.965623 2.910617 5.887940 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753798 3.991425 5.469356 2.902187 5.033091 16 C 1.732903 4.200380 7.107853 2.962343 4.296550 17 C 1.712921 6.230959 9.481424 5.005261 5.942888 18 C 2.538949 6.268495 8.773736 4.115045 5.456180 19 C 8.173505 11.465313 12.342624 8.000898 9.421274 20 C 3.976221 7.543759 9.507661 4.791884 6.230386 21 C 4.690739 8.615592 10.867724 6.118983 7.231758 22 C 6.061743 9.834938 11.684901 6.998925 8.170398 23 C 6.750405 10.111263 11.286026 6.791768 8.238114 24 C 6.282663 9.220164 9.983598 5.626062 7.374906 25 C 4.970311 7.909986 9.023282 4.493861 6.325305 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015714 4.606813 29 C 7.731749 3.612035 2.345549 4.925012 4.941823 30 C 6.820814 2.344404 3.601030 4.776970 4.388189 31 C 5.519008 1.357241 4.053578 3.666246 3.354642 32 H 8.264871 6.219508 6.217053 4.910570 3.113061 33 H 6.230789 2.672158 5.813060 4.650958 2.126861 34 H 4.165288 4.757585 5.715418 0.970864 3.415612 35 H 2.839518 2.353312 6.087183 3.347200 4.019381 36 H 2.444970 7.120241 10.554790 6.062921 6.844361 37 H 4.413351 8.617870 11.381196 6.625769 7.456160 38 H 6.757349 10.686960 12.732236 8.021277 9.016822 39 H 7.105368 9.668365 9.838988 5.800364 7.710014 40 H 4.910259 7.307755 8.011649 3.629806 5.812838 41 H 6.505545 4.498513 2.585328 2.240094 3.916332 42 H 8.755658 4.498949 2.583950 5.964111 5.901735 43 H 7.252859 2.556210 4.497958 5.741225 5.043752 44 H 3.699602 2.319879 6.397016 3.345311 2.052568 45 H 3.617275 3.891601 6.706826 2.576926 2.053897 46 H 4.227871 4.804231 5.416291 2.555834 5.204303 47 H 3.541578 4.577811 6.406884 3.897639 5.934004 48 H 4.647253 3.726994 4.682565 3.260516 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676389 0.000000 9 N 9.783038 11.997329 7.608335 0.000000 10 C 1.318605 1.356241 6.131516 10.833410 0.000000 11 C 2.202429 1.316531 5.757197 11.721579 2.080961 12 C 2.436013 3.585712 3.288432 9.918952 3.463417 13 C 3.210065 4.413989 2.959541 9.974467 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135374 10.288297 6.730760 16 C 4.958173 6.459730 1.300751 8.866554 6.177223 17 C 6.433825 8.090415 2.300817 7.744260 7.690913 18 C 5.710562 7.604180 1.376173 6.844783 7.016958 19 C 8.855316 11.078873 6.466605 1.158954 9.960700 20 C 6.186067 8.270716 2.455428 5.378698 7.481505 21 C 7.164350 9.210742 3.726573 4.819529 8.417018 22 C 7.911246 10.037652 4.865501 3.500823 9.117637 23 C 7.799646 10.017825 5.071411 2.586639 8.976880 24 C 6.909415 9.159898 4.230099 3.503390 8.103362 25 C 6.047768 8.252150 2.851320 4.822608 7.313990 26 C 3.657751 4.167874 4.416634 11.330330 4.285459 27 C 4.038101 4.526792 5.178831 11.552571 4.491595 28 C 5.010356 4.954127 6.520975 12.879339 5.160720 29 C 5.603937 5.081531 7.184860 13.934205 5.624059 30 C 5.332538 4.753865 6.661158 13.758783 5.454147 31 C 4.410862 4.285670 5.338140 12.518365 4.806621 32 H 2.093596 2.144069 6.857740 10.847328 1.077169 33 H 3.225082 2.145468 6.092311 12.480966 3.138945 34 H 3.454153 5.367749 1.993140 8.157964 4.693504 35 H 5.072978 5.879991 3.315347 10.917316 6.017469 36 H 7.319827 8.950328 3.339854 7.701901 8.556278 37 H 7.536411 9.447081 4.069757 5.620791 8.769194 38 H 8.765119 10.843082 5.823335 3.479608 9.938013 39 H 7.111879 9.369829 4.865103 3.484918 8.239577 40 H 5.537833 7.720489 2.495071 5.635458 6.796486 41 H 3.975170 4.881311 4.934005 10.780680 4.541431 42 H 6.516894 5.768605 8.253555 14.943452 6.392984 43 H 6.087978 5.234867 7.413553 14.645071 6.118000 44 H 3.279277 3.905402 3.766913 10.645131 4.105478 45 H 2.600897 4.193050 2.688224 8.939101 3.801599 46 H 5.621118 7.058345 2.928416 9.534934 6.702697 47 H 6.657407 7.844355 3.442932 10.479381 7.722573 48 H 5.897776 6.796855 4.135515 11.231560 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368083 2.891590 2.505241 1.499285 2.477731 17 C 7.059152 4.642812 4.775068 3.904006 4.685372 18 C 6.701573 4.261752 4.243118 3.657463 4.328554 19 C 10.729680 8.843155 8.893763 8.885359 9.193351 20 C 7.539974 5.241860 5.256240 4.914149 5.440375 21 C 8.506257 6.291203 6.504408 6.129364 6.731579 22 C 9.463017 7.367332 7.566659 7.320514 7.834363 23 C 9.560944 7.552871 7.595345 7.511085 7.870373 24 C 8.713064 6.706178 6.560968 6.562508 6.804664 25 C 7.668915 5.507068 5.307314 5.204432 5.503996 26 C 3.275490 2.526999 1.516899 2.515761 3.005635 27 C 3.988708 3.631445 2.524608 3.556886 3.573079 28 C 4.572005 4.768036 3.792937 4.697692 4.577416 29 C 4.599148 5.104596 4.333169 5.071151 5.083534 30 C 3.985559 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120548 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682254 4.707016 5.885204 34 H 4.664425 2.621648 1.920090 2.500077 3.033645 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928163 5.584980 5.825534 4.937372 5.690484 37 H 8.663923 6.452976 6.799765 6.301022 7.018443 38 H 10.278357 8.231747 8.528920 8.252389 8.813452 39 H 9.030817 7.163042 6.898082 7.032288 7.137685 40 H 7.144249 5.017030 4.583707 4.572023 4.725220 41 H 4.483897 3.885449 2.719273 3.784178 3.663079 42 H 5.422490 6.151550 5.412470 6.114834 6.040429 43 H 4.452460 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166502 4.169162 2.767312 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598900 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195786 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416838 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192376 5.727609 10.276223 6.743219 27 C 4.831428 7.193720 6.540889 10.560147 7.378070 28 C 6.074135 8.471121 7.884684 11.904876 8.754093 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909869 12.698408 9.050877 31 C 4.495995 6.775064 6.558801 11.439571 7.717105 32 H 7.044162 8.467638 7.696360 10.057655 7.993661 33 H 5.482361 7.202604 7.028128 11.452190 8.019007 34 H 2.496699 4.242052 3.231400 7.103545 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596148 2.931924 37 H 4.821529 2.724499 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872344 4.619220 2.667326 3.396753 40 H 3.755211 4.025694 2.674450 4.583195 2.142991 41 H 4.854063 7.113354 6.283597 9.830540 6.939753 42 H 7.578837 9.968888 9.583964 13.944747 10.595663 43 H 6.468629 8.673090 8.597226 13.567634 9.808979 44 H 3.048890 4.665099 4.601949 9.545455 5.747025 45 H 2.623879 3.921960 3.447465 7.860589 4.309537 46 H 2.745580 4.788901 4.146484 8.476570 5.019922 47 H 2.700007 4.528852 4.396402 9.376457 5.559553 48 H 3.427346 5.715000 5.377457 10.154007 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055333 9.014343 7.910076 6.698306 27 C 8.711416 9.628088 9.391616 8.171442 7.077120 28 C 10.088299 11.009968 10.756329 9.517862 8.443366 29 C 10.818251 11.836988 11.712194 10.533802 9.381858 30 C 10.271379 11.383821 11.419652 10.339557 9.106189 31 C 8.914014 10.045509 10.136035 9.105285 7.844630 32 H 8.885800 9.449493 9.195013 8.331465 7.694854 33 H 8.971360 10.023933 10.224412 9.401966 8.275199 34 H 5.160341 6.037528 5.860443 4.727914 3.549578 35 H 6.797828 8.060857 8.379135 7.515107 6.143219 36 H 2.914581 4.237209 5.264647 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149286 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296111 9.100723 8.731260 7.454518 6.457863 42 H 11.893288 12.903480 12.753144 11.555300 10.422635 43 H 10.977759 12.140530 12.261851 11.232155 9.968878 44 H 6.694130 7.868460 8.214052 7.466104 6.219130 45 H 5.285858 6.338284 6.570776 5.815859 4.650931 46 H 6.373846 7.347607 7.216188 6.057991 4.837734 47 H 6.757791 7.899576 8.039799 7.069630 5.768707 48 H 7.786300 8.873260 8.855648 7.735894 6.465814 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174323 5.768824 6.330418 6.324697 33 H 3.350749 4.241773 4.665108 4.385985 3.517370 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032100 36 H 7.235578 8.262396 9.532876 9.935544 9.105920 37 H 8.310909 9.147158 10.505851 11.120002 10.450217 38 H 10.030572 10.650321 12.032887 12.827331 12.325722 39 H 8.136509 8.216121 9.515018 10.625662 10.571218 40 H 5.880864 6.139368 7.486954 8.480744 8.301542 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185986 5.164010 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359573 3.615952 4.721689 5.487572 5.324602 47 H 3.997810 4.616203 5.527938 5.915381 5.449040 48 H 2.664454 3.042318 3.799660 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335165 5.210198 0.000000 35 H 2.797452 7.017052 4.408719 3.506186 0.000000 36 H 7.756710 9.312468 8.044097 5.277438 5.197339 37 H 9.075152 9.309767 9.028966 5.700649 6.818895 38 H 10.973160 10.250777 10.820461 7.063405 8.932382 39 H 9.408853 8.362976 9.784414 4.992158 8.045143 40 H 7.096875 7.194341 7.758609 2.737989 5.590533 41 H 3.357738 5.078009 4.935925 3.150639 4.414766 42 H 3.376615 7.020074 5.159064 6.903257 5.942122 43 H 2.128750 7.008737 3.760243 6.533407 4.522529 44 H 2.962870 5.150191 2.558229 3.528478 2.456103 45 H 4.131931 4.666075 3.717797 2.380895 3.252348 46 H 4.351818 7.433072 6.367171 2.574653 3.053682 47 H 4.501206 8.585472 6.689742 3.864960 2.512793 48 H 3.200028 7.614893 5.754169 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294778 4.942074 4.287950 0.000000 40 H 4.757095 4.283378 4.941616 2.468957 0.000000 41 H 8.186647 8.843677 10.146948 7.394900 5.468651 42 H 10.990615 12.198385 13.898504 11.608721 9.502235 43 H 9.597978 11.071211 13.048297 11.517975 9.210525 44 H 5.527594 6.687977 8.667983 8.014727 5.811948 45 H 4.821158 5.458648 7.180079 6.351143 4.310386 46 H 5.805922 6.817172 8.371366 6.278911 3.955884 47 H 5.431203 6.953957 8.829563 7.477544 5.104155 48 H 6.719109 8.079163 9.864363 7.988264 5.618640 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380069 6.439970 6.187652 4.649092 4.322117 47 H 4.729279 6.819614 6.074924 4.773343 4.901182 48 H 3.322475 5.107263 4.707023 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675996946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277710694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000025 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3254. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000001248 -0.000000016 2 9 0.000001338 0.000001704 0.000000611 3 9 0.000000398 0.000000316 0.000000146 4 8 -0.000000022 -0.000000186 -0.000000085 5 7 0.000001415 -0.000000357 0.000000745 6 7 0.000001301 -0.000001041 0.000000525 7 7 0.000002596 -0.000000719 0.000001096 8 7 -0.000000477 0.000000199 -0.000000747 9 7 -0.000002511 -0.000003256 -0.000001215 10 6 0.000001865 -0.000001085 0.000000937 11 6 0.000002089 -0.000000135 0.000001073 12 6 0.000000936 0.000000205 0.000000405 13 6 0.000000183 0.000000445 0.000000108 14 6 -0.000000089 0.000001076 0.000000016 15 6 -0.000000803 0.000001403 -0.000000317 16 6 -0.000000566 0.000000997 -0.000000293 17 6 -0.000000907 0.000000757 -0.000000387 18 6 -0.000001080 0.000000097 0.000000091 19 6 -0.000001829 -0.000003002 -0.000000743 20 6 -0.000001093 -0.000000720 -0.000000428 21 6 -0.000001221 -0.000000893 -0.000000446 22 6 -0.000001693 -0.000001499 -0.000000746 23 6 -0.000001831 -0.000002039 -0.000000814 24 6 -0.000001647 -0.000001871 -0.000000870 25 6 -0.000001380 -0.000001170 -0.000000758 26 6 0.000000572 0.000000744 0.000000314 27 6 0.000000411 0.000000356 0.000000157 28 6 0.000000537 0.000000724 0.000000320 29 6 0.000001112 0.000001288 0.000000483 30 6 0.000001343 0.000001620 0.000000625 31 6 0.000001007 0.000001427 0.000000483 32 1 0.000001972 -0.000001852 0.000000921 33 1 0.000002228 0.000000560 0.000001041 34 1 -0.000000300 -0.000000402 -0.000000100 35 1 0.000000251 0.000001593 0.000000120 36 1 -0.000000626 0.000000758 -0.000000403 37 1 -0.000000935 -0.000000538 -0.000000466 38 1 -0.000001538 -0.000001735 -0.000000702 39 1 -0.000001913 -0.000002261 -0.000000942 40 1 -0.000001361 -0.000000991 -0.000000766 41 1 -0.000000001 -0.000000096 -0.000000003 42 1 0.000001254 0.000001484 0.000000601 43 1 0.000001700 0.000002107 0.000000802 44 1 0.000001190 0.000000746 0.000000570 45 1 0.000000773 -0.000000144 0.000000388 46 1 -0.000001060 0.000000802 -0.000000516 47 1 -0.000001052 0.000001772 -0.000000513 48 1 -0.000000600 0.000001561 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000071 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= 6.46D-11 DEPred=-3.66D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00158 0.00176 0.00290 0.00362 0.00690 Eigenvalues --- 0.00869 0.01150 0.01345 0.01692 0.01745 Eigenvalues --- 0.01830 0.01879 0.01938 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02222 0.02232 0.02236 Eigenvalues --- 0.02247 0.02256 0.02269 0.02280 0.02285 Eigenvalues --- 0.02300 0.02316 0.02317 0.02337 0.02443 Eigenvalues --- 0.02518 0.02640 0.02910 0.03753 0.04583 Eigenvalues --- 0.04974 0.05016 0.05379 0.05490 0.05591 Eigenvalues --- 0.05703 0.05993 0.06510 0.06757 0.07023 Eigenvalues --- 0.07571 0.08274 0.08301 0.09557 0.12789 Eigenvalues --- 0.14705 0.15614 0.15823 0.15924 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16027 0.16114 0.16199 0.16819 0.17223 Eigenvalues --- 0.19106 0.19615 0.21089 0.22039 0.22301 Eigenvalues --- 0.22841 0.22975 0.23062 0.23896 0.24203 Eigenvalues --- 0.24489 0.24635 0.24945 0.24989 0.25014 Eigenvalues --- 0.25598 0.25775 0.25955 0.26308 0.27523 Eigenvalues --- 0.29600 0.29867 0.30598 0.30895 0.32308 Eigenvalues --- 0.33552 0.34248 0.34772 0.34989 0.35040 Eigenvalues --- 0.35120 0.35190 0.35434 0.35858 0.35953 Eigenvalues --- 0.35991 0.36025 0.36028 0.36073 0.36189 Eigenvalues --- 0.36485 0.36489 0.36530 0.37252 0.38535 Eigenvalues --- 0.39211 0.40988 0.41981 0.42726 0.42962 Eigenvalues --- 0.43565 0.44246 0.46141 0.46230 0.47167 Eigenvalues --- 0.47312 0.47622 0.47936 0.48113 0.48347 Eigenvalues --- 0.48832 0.50162 0.51049 0.52320 0.52791 Eigenvalues --- 0.53136 0.53711 0.54965 0.56134 0.60879 Eigenvalues --- 0.64109 0.69045 1.29328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.72450118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53794 0.46206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 -0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 -0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 0.00000 1.89574 A38 1.89502 -0.00000 -0.00000 0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 -0.00000 0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 0.00000 1.92920 A43 2.10781 0.00000 -0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24596 A45 1.98973 -0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 -0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 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0.00511 -0.00000 -0.00000 0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12052 -0.00000 0.00000 -0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-2.503783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092289 6.695093 2 9 0 -1.721945 11.017709 3.033572 3 9 0 2.311679 9.208277 -0.085586 4 8 0 1.182233 8.320714 4.471589 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355798 11.068388 5.374956 7 7 0 2.181689 13.006231 4.224083 8 7 0 -0.474763 7.323554 6.509810 9 7 0 3.565061 4.010547 12.040684 10 6 0 2.971520 12.130621 4.894057 11 6 0 0.999569 12.431910 4.301576 12 6 0 0.044968 10.310218 5.235654 13 6 0 0.064275 9.133272 4.230943 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247082 7.079950 3.480820 16 6 0 -1.420929 7.886517 5.817137 17 6 0 -2.169443 7.369965 8.065337 18 6 0 -0.874236 7.027266 7.792966 19 6 0 2.814064 4.523580 11.322371 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192553 6.308612 10.084389 22 6 0 0.700495 5.696712 10.942109 23 6 0 1.887083 5.154650 10.438774 24 6 0 2.164378 5.234368 9.071831 25 6 0 1.261872 5.845941 8.221758 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985634 28 6 0 1.306609 9.651810 0.684946 29 6 0 0.400635 10.547856 0.149011 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539231 2.255860 32 1 0 4.028143 12.282157 5.038551 33 1 0 0.071170 12.800428 3.897910 34 1 0 1.026354 7.880752 5.322889 35 1 0 -2.084115 8.960746 4.117925 36 1 0 -2.727434 7.222458 8.973522 37 1 0 -1.096401 6.741441 10.489469 38 1 0 0.491438 5.641160 12.000463 39 1 0 3.081895 4.815676 8.684648 40 1 0 1.469402 5.902977 7.163666 41 1 0 1.944189 8.496023 2.372373 42 1 0 0.507747 10.883003 -0.871664 43 1 0 -1.364382 11.708313 0.598531 44 1 0 -0.909879 10.827896 5.198372 45 1 0 0.190826 9.913832 6.237838 46 1 0 -0.389460 6.452572 3.715212 47 1 0 -2.156670 6.498620 3.621128 48 1 0 -1.184053 7.378481 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216151 4.778207 0.000000 5 N 5.378417 3.427801 5.617152 3.005362 0.000000 6 N 6.183120 4.702407 5.768837 3.121384 1.348293 7 N 7.488902 4.539812 5.745833 4.797316 2.185601 8 N 2.551584 5.223646 7.403762 2.809681 4.514978 9 N 9.329650 12.576996 13.252691 9.030316 10.427698 10 C 7.350860 5.169970 5.811397 4.230298 2.075077 11 C 6.306627 3.318801 5.600056 4.118763 1.344191 12 C 3.965639 2.910617 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991425 5.469352 2.902188 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230967 9.481424 5.005265 5.942901 18 C 2.538949 6.268498 8.773736 4.115047 5.456183 19 C 8.173507 11.465307 12.342620 8.000894 9.421258 20 C 3.976222 7.543759 9.507660 4.791884 6.230384 21 C 4.690739 8.615606 10.867734 6.118997 7.231785 22 C 6.061743 9.834947 11.684908 6.998935 8.170416 23 C 6.750406 10.111259 11.286023 6.791764 8.238102 24 C 6.282665 9.220147 9.983584 5.626043 7.374863 25 C 4.970313 7.909970 9.023268 4.493841 6.325263 26 C 5.199211 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660052 28 C 7.500377 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925011 4.941823 30 C 6.820820 2.344404 3.601030 4.776969 4.388189 31 C 5.519015 1.357241 4.053578 3.666246 3.354642 32 H 8.264887 6.219508 6.217055 4.910568 3.113062 33 H 6.230809 2.672159 5.813061 4.650958 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415609 35 H 2.839519 2.353314 6.087183 3.347201 4.019381 36 H 2.444969 7.120249 10.554790 6.062926 6.844377 37 H 4.413351 8.617898 11.381216 6.625794 7.456215 38 H 6.757349 10.686977 12.732250 8.021294 9.016856 39 H 7.105370 9.668338 9.838963 5.800334 7.709948 40 H 4.910262 7.307726 8.011623 3.629765 5.812766 41 H 6.505545 4.498513 2.585328 2.240093 3.916333 42 H 8.755661 4.498949 2.583950 5.964110 5.901735 43 H 7.252866 2.556210 4.497958 5.741225 5.043753 44 H 3.699621 2.319879 6.397016 3.345311 2.052568 45 H 3.617292 3.891601 6.706826 2.576926 2.053897 46 H 4.227863 4.804230 5.416284 2.555833 5.204301 47 H 3.541563 4.577813 6.406881 3.897639 5.934004 48 H 4.647244 3.726993 4.682563 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676384 0.000000 9 N 9.783014 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833383 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210065 4.413989 2.959539 9.974461 4.227990 14 C 4.647663 5.820191 2.465138 10.012344 5.717899 15 C 5.698783 6.886924 3.135379 10.288306 6.730759 16 C 4.958174 6.459733 1.300751 8.866554 6.177225 17 C 6.433838 8.090430 2.300817 7.744263 7.690927 18 C 5.710565 7.604184 1.376174 6.844784 7.016961 19 C 8.855295 11.078851 6.466605 1.158954 9.960677 20 C 6.186063 8.270712 2.455428 5.378699 7.481501 21 C 7.164379 9.210771 3.726576 4.819529 8.417048 22 C 7.911266 10.037673 4.865504 3.500823 9.117658 23 C 7.799630 10.017808 5.071412 2.586639 8.976862 24 C 6.909364 9.159848 4.230097 3.503390 8.103307 25 C 6.047719 8.252103 2.851317 4.822609 7.313938 26 C 3.657751 4.167875 4.416633 11.330325 4.285460 27 C 4.038102 4.526792 5.178830 11.552566 4.491596 28 C 5.010357 4.954129 6.520974 12.879334 5.160721 29 C 5.603937 5.081532 7.184859 13.934199 5.624060 30 C 5.332538 4.753866 6.661157 13.758777 5.454148 31 C 4.410862 4.285670 5.338139 12.518359 4.806622 32 H 2.093596 2.144069 6.857734 10.847297 1.077169 33 H 3.225082 2.145468 6.092308 12.480948 3.138945 34 H 3.454149 5.367746 1.993139 8.157959 4.693501 35 H 5.072978 5.879992 3.315346 10.917315 6.017469 36 H 7.319843 8.950346 3.339854 7.701906 8.556295 37 H 7.536470 9.447143 4.069763 5.620790 8.769257 38 H 8.765157 10.843122 5.823338 3.479608 9.938054 39 H 7.111799 9.369749 4.865099 3.484919 8.239490 40 H 5.537748 7.720409 2.495064 5.635458 6.796399 41 H 3.975171 4.881312 4.934004 10.780676 4.541432 42 H 6.516895 5.768606 8.253554 14.943446 6.392986 43 H 6.087979 5.234868 7.413552 14.645064 6.118001 44 H 3.279277 3.905403 3.766910 10.645120 4.105479 45 H 2.600897 4.193050 2.688219 8.939087 3.801599 46 H 5.621116 7.058343 2.928423 9.534947 6.702694 47 H 6.657406 7.844355 3.442936 10.479392 7.722572 48 H 5.897776 6.796855 4.135519 11.231570 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059166 4.642824 4.775073 3.904006 4.685366 18 C 6.701577 4.261755 4.243120 3.657464 4.328555 19 C 10.729662 8.843144 8.893758 8.885360 9.193359 20 C 7.539972 5.241858 5.256239 4.914149 5.440379 21 C 8.506285 6.291225 6.504421 6.129369 6.731577 22 C 9.463035 7.367347 7.566668 7.320517 7.834363 23 C 9.560931 7.552862 7.595342 7.511086 7.870381 24 C 8.713021 6.706148 6.560951 6.562505 6.804678 25 C 7.668874 5.507036 5.307295 5.204429 5.504009 26 C 3.275490 2.526999 1.516899 2.515761 3.005634 27 C 3.988708 3.631445 2.524607 3.556885 3.573077 28 C 4.572006 4.768037 3.792937 4.697691 4.577413 29 C 4.599149 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682254 4.707018 5.885204 34 H 4.664423 2.621647 1.920090 2.500077 3.033648 35 H 4.646700 2.757424 2.158268 1.090012 2.154976 36 H 7.928180 5.584993 5.825539 4.937371 5.690477 37 H 8.663980 6.453020 6.799791 6.301031 7.018437 38 H 10.278393 8.231773 8.528936 8.252394 8.813450 39 H 9.030749 7.162994 6.898054 7.032283 7.137703 40 H 7.144178 5.016974 4.583672 4.572017 4.725241 41 H 4.483897 3.885449 2.719273 3.784177 3.663076 42 H 5.422491 6.151550 5.412470 6.114834 6.040427 43 H 4.452460 5.044189 4.676144 5.091803 5.453723 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166500 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478377 3.711029 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193722 6.540890 10.560143 7.378069 28 C 6.074134 8.471123 7.884685 11.904871 8.754093 29 C 6.521386 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127930 7.909871 12.698403 9.050877 31 C 4.495997 6.775069 6.558803 11.439565 7.717105 32 H 7.044163 8.467652 7.696363 10.057629 7.993656 33 H 5.482364 7.202619 7.028133 11.452174 8.019005 34 H 2.496700 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854062 7.113354 6.283597 9.830536 6.939752 42 H 7.578838 9.968890 9.583965 13.944743 10.595663 43 H 6.468630 8.673096 8.597229 13.567629 9.808979 44 H 3.048894 4.665113 4.601953 9.545445 5.747024 45 H 2.623882 3.921974 3.447469 7.860577 4.309535 46 H 2.745581 4.788897 4.146487 8.476581 5.019928 47 H 2.700005 4.528841 4.396400 9.376467 5.559555 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012777 9.055342 9.014339 7.910059 6.698289 27 C 8.711427 9.628096 9.391612 8.171426 7.077104 28 C 10.088310 11.009976 10.756326 9.517846 8.443351 29 C 10.818262 11.836996 11.712190 10.533786 9.381842 30 C 10.271392 11.383830 11.419648 10.339540 9.106173 31 C 8.914027 10.045519 10.136032 9.105269 7.844614 32 H 8.885832 9.449515 9.194993 8.331405 7.694799 33 H 8.971386 10.023950 10.224400 9.401928 8.275163 34 H 5.160353 6.037537 5.860440 4.727897 3.549558 35 H 6.797832 8.060860 8.379135 7.515103 6.143214 36 H 2.914577 4.237208 5.264652 5.281287 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296121 9.100731 8.731257 7.454503 6.457847 42 H 11.893300 12.903488 12.753141 11.555285 10.422621 43 H 10.977772 12.140539 12.261848 11.232139 9.968862 44 H 6.694151 7.868473 8.214044 7.466076 6.219103 45 H 5.285883 6.338299 6.570766 5.815824 4.650894 46 H 6.373846 7.347610 7.216199 6.058009 4.837752 47 H 6.757781 7.899571 8.039807 7.069650 5.768727 48 H 7.786300 8.873262 8.855656 7.735907 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768825 6.330420 6.324698 33 H 3.350749 4.241773 4.665109 4.385986 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032102 36 H 7.235582 8.262398 9.532877 9.935546 9.105925 37 H 8.310934 9.147180 10.505873 11.120026 10.450243 38 H 10.030588 10.650336 12.032902 12.827347 12.325739 39 H 8.136482 8.216094 9.514992 10.625636 10.571191 40 H 5.880832 6.139337 7.486926 8.480716 8.301514 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359569 3.615946 4.721683 5.487567 5.324598 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335161 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756715 9.312485 8.044115 5.277442 5.197338 37 H 9.075178 9.309833 9.029019 5.700672 6.818904 38 H 10.973177 10.250822 10.820495 7.063420 8.932386 39 H 9.408825 8.362879 9.784354 4.992130 8.045136 40 H 7.096845 7.194249 7.758547 2.737946 5.590525 41 H 3.357738 5.078010 4.935926 3.150639 4.414765 42 H 3.376615 7.020076 5.159065 6.903257 5.942123 43 H 2.128750 7.008738 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666074 3.717797 2.380893 3.252347 46 H 4.351815 7.433068 6.367169 2.574656 3.053682 47 H 4.501207 8.585471 6.689744 3.864962 2.512794 48 H 3.200027 7.614894 5.754169 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278100 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294787 4.942074 4.287950 0.000000 40 H 4.757105 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843697 10.146963 7.394873 5.468619 42 H 10.990618 12.198408 13.898520 11.608695 9.502209 43 H 9.597984 11.071237 13.048314 11.517948 9.210498 44 H 5.527608 6.688020 8.668008 8.014684 5.811900 45 H 4.821173 5.458698 7.180108 6.351091 4.310322 46 H 5.805917 6.817167 8.371365 6.278935 3.955914 47 H 5.431191 6.953937 8.829551 7.477573 5.104191 48 H 6.719103 8.079160 9.864363 7.988280 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439964 6.187649 4.649092 4.322117 47 H 4.729276 6.819612 6.074925 4.773344 4.901182 48 H 3.322474 5.107261 4.707021 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676015376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277729135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000016 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2386 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000234 0.000001424 -0.000000139 2 9 0.000001341 0.000001695 0.000000615 3 9 0.000000395 0.000000326 0.000000153 4 8 -0.000000104 -0.000000210 -0.000000064 5 7 0.000001396 -0.000000165 0.000000584 6 7 0.000001434 -0.000001089 0.000000715 7 7 0.000002246 -0.000000694 0.000001107 8 7 -0.000000613 0.000000143 -0.000000213 9 7 -0.000002410 -0.000003357 -0.000001127 10 6 0.000001952 -0.000001273 0.000000902 11 6 0.000002079 -0.000000024 0.000000985 12 6 0.000000877 0.000000136 0.000000444 13 6 0.000000338 0.000000512 0.000000148 14 6 -0.000000090 0.000001084 -0.000000046 15 6 -0.000000753 0.000001328 -0.000000376 16 6 -0.000000419 0.000000878 -0.000000190 17 6 -0.000000500 0.000000658 -0.000000358 18 6 -0.000000821 0.000000022 -0.000000275 19 6 -0.000002040 -0.000002833 -0.000000913 20 6 -0.000001151 -0.000000636 -0.000000619 21 6 -0.000001163 -0.000000873 -0.000000584 22 6 -0.000001504 -0.000001547 -0.000000698 23 6 -0.000001864 -0.000002014 -0.000000909 24 6 -0.000001781 -0.000001862 -0.000000862 25 6 -0.000001425 -0.000001200 -0.000000619 26 6 0.000000573 0.000000758 0.000000255 27 6 0.000000346 0.000000408 0.000000182 28 6 0.000000562 0.000000698 0.000000312 29 6 0.000001091 0.000001289 0.000000496 30 6 0.000001326 0.000001625 0.000000637 31 6 0.000001093 0.000001329 0.000000509 32 1 0.000002014 -0.000001849 0.000000946 33 1 0.000002333 0.000000501 0.000001097 34 1 -0.000000347 -0.000000331 -0.000000149 35 1 0.000000232 0.000001621 0.000000108 36 1 -0.000000701 0.000000745 -0.000000317 37 1 -0.000000966 -0.000000481 -0.000000437 38 1 -0.000001532 -0.000001708 -0.000000712 39 1 -0.000001975 -0.000002273 -0.000000920 40 1 -0.000001395 -0.000001039 -0.000000655 41 1 -0.000000008 -0.000000081 -0.000000010 42 1 0.000001258 0.000001489 0.000000593 43 1 0.000001692 0.000002114 0.000000791 44 1 0.000001253 0.000000718 0.000000574 45 1 0.000000749 -0.000000111 0.000000349 46 1 -0.000001098 0.000000823 -0.000000520 47 1 -0.000001080 0.000001769 -0.000000509 48 1 -0.000000603 0.000001559 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003357 RMS 0.000001113 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 0.000000025 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= -5.91D-12 DEPred=-2.50D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00162 0.00212 0.00281 0.00343 0.00685 Eigenvalues --- 0.00866 0.01149 0.01345 0.01690 0.01723 Eigenvalues --- 0.01830 0.01874 0.01938 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02245 0.02256 0.02269 0.02280 0.02284 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02440 Eigenvalues --- 0.02519 0.02640 0.02908 0.03750 0.04589 Eigenvalues --- 0.04918 0.05020 0.05373 0.05465 0.05590 Eigenvalues --- 0.05703 0.06000 0.06508 0.06738 0.07216 Eigenvalues --- 0.07558 0.08242 0.08296 0.09550 0.12788 Eigenvalues --- 0.14558 0.15578 0.15818 0.15922 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16027 0.16110 0.16191 0.16811 0.17217 Eigenvalues --- 0.19097 0.19614 0.21055 0.22034 0.22225 Eigenvalues --- 0.22805 0.22902 0.23091 0.23868 0.24188 Eigenvalues --- 0.24456 0.24626 0.24890 0.24989 0.25011 Eigenvalues --- 0.25435 0.25764 0.25959 0.26311 0.27528 Eigenvalues --- 0.29528 0.29854 0.30594 0.30912 0.32288 Eigenvalues --- 0.33538 0.34248 0.34774 0.34987 0.35041 Eigenvalues --- 0.35121 0.35187 0.35442 0.35860 0.35953 Eigenvalues --- 0.35992 0.36025 0.36031 0.36056 0.36189 Eigenvalues --- 0.36481 0.36489 0.36537 0.37234 0.38606 Eigenvalues --- 0.39215 0.40953 0.41835 0.42715 0.42932 Eigenvalues --- 0.43463 0.44147 0.46138 0.46218 0.47161 Eigenvalues --- 0.47292 0.47617 0.47932 0.48178 0.48343 Eigenvalues --- 0.48840 0.50144 0.51044 0.52378 0.52809 Eigenvalues --- 0.53143 0.53712 0.54951 0.56113 0.60895 Eigenvalues --- 0.64026 0.68787 1.29226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.00910272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62131729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.692485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092300 6.695094 2 9 0 -1.721949 11.017700 3.033569 3 9 0 2.311691 9.208291 -0.085581 4 8 0 1.182239 8.320719 4.471592 5 7 0 1.081368 11.279538 4.988729 6 7 0 2.355787 11.068403 5.374957 7 7 0 2.181664 13.006246 4.224086 8 7 0 -0.474761 7.323546 6.509806 9 7 0 3.565049 4.010524 12.040682 10 6 0 2.971502 12.130641 4.894058 11 6 0 0.999549 12.431918 4.301579 12 6 0 0.044963 10.310218 5.235654 13 6 0 0.064278 9.133271 4.230943 14 6 0 -1.252575 8.310133 4.388828 15 6 0 -1.247067 7.079942 3.480819 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169435 7.369977 8.065339 18 6 0 -0.874232 7.027268 7.792965 19 6 0 2.814055 4.523562 11.322369 20 6 0 0.071306 6.388392 8.713536 21 6 0 -0.192530 6.308653 10.084395 22 6 0 0.700515 5.696748 10.942115 23 6 0 1.887078 5.154638 10.438772 24 6 0 2.164352 5.234313 9.071822 25 6 0 1.261850 5.845892 8.221749 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217024 9.191713 1.985636 28 6 0 1.306617 9.651818 0.684949 29 6 0 0.400640 10.547860 0.149013 30 6 0 -0.631535 11.001404 0.958247 31 6 0 -0.717790 10.539227 2.255859 32 1 0 4.028124 12.282185 5.038552 33 1 0 0.071147 12.800429 3.897914 34 1 0 1.026359 7.880754 5.322890 35 1 0 -2.084111 8.960735 4.117918 36 1 0 -2.727424 7.222474 8.973526 37 1 0 -1.096357 6.741523 10.489478 38 1 0 0.491475 5.641230 12.000474 39 1 0 3.081849 4.815584 8.684635 40 1 0 1.469363 5.902896 7.163652 41 1 0 1.944199 8.496034 2.372377 42 1 0 0.507752 10.883008 -0.871662 43 1 0 -1.364385 11.708307 0.598529 44 1 0 -0.909887 10.827889 5.198372 45 1 0 0.190823 9.913832 6.237838 46 1 0 -0.389443 6.452567 3.715217 47 1 0 -2.156654 6.498609 3.621123 48 1 0 -1.184033 7.378471 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832621 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378399 3.427798 5.617151 3.005364 0.000000 6 N 6.183106 4.702404 5.768834 3.121386 1.348293 7 N 7.488882 4.539807 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403764 2.809683 4.514984 9 N 9.329649 12.577001 13.252696 9.030321 10.427716 10 C 7.350843 5.169965 5.811394 4.230301 2.075077 11 C 6.306606 3.318797 5.600059 4.118766 1.344191 12 C 3.965623 2.910616 5.887941 2.415635 1.440378 13 C 3.993352 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063977 5.790598 2.436244 3.824204 15 C 3.753798 3.991426 5.469355 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712921 6.230958 9.481424 5.005262 5.942888 18 C 2.538949 6.268494 8.773737 4.115046 5.456180 19 C 8.173506 11.465311 12.342625 8.000898 9.421274 20 C 3.976221 7.543758 9.507662 4.791884 6.230386 21 C 4.690739 8.615590 10.867725 6.118983 7.231757 22 C 6.061743 9.834935 11.684901 6.998925 8.170397 23 C 6.750405 10.111261 11.286027 6.791767 8.238114 24 C 6.282663 9.220162 9.983599 5.626061 7.374906 25 C 4.970311 7.909985 9.023283 4.493861 6.325306 26 C 5.199205 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341868 4.015714 4.606813 29 C 7.731748 3.612035 2.345548 4.925012 4.941821 30 C 6.820813 2.344404 3.601030 4.776970 4.388187 31 C 5.519007 1.357241 4.053578 3.666246 3.354640 32 H 8.264872 6.219503 6.217050 4.910571 3.113062 33 H 6.230785 2.672155 5.813066 4.650961 2.126861 34 H 4.165289 4.757585 5.715418 0.970864 3.415614 35 H 2.839518 2.353312 6.087181 3.347201 4.019380 36 H 2.444970 7.120240 10.554790 6.062922 6.844361 37 H 4.413351 8.617867 11.381196 6.625769 7.456159 38 H 6.757349 10.686957 12.732236 8.021277 9.016820 39 H 7.105368 9.668364 9.838989 5.800363 7.710015 40 H 4.910259 7.307755 8.011651 3.629807 5.812840 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901733 43 H 7.252857 2.556210 4.497958 5.741225 5.043749 44 H 3.699599 2.319880 6.397017 3.345311 2.052568 45 H 3.617277 3.891601 6.706826 2.576925 2.053897 46 H 4.227871 4.804233 5.416291 2.555833 5.204302 47 H 3.541579 4.577813 6.406882 3.897639 5.934004 48 H 4.647253 3.726996 4.682563 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829476 6.676390 0.000000 9 N 9.783040 11.997330 7.608335 0.000000 10 C 1.318605 1.356241 6.131519 10.833413 0.000000 11 C 2.202429 1.316531 5.757197 11.721578 2.080961 12 C 2.436013 3.585712 3.288432 9.918950 3.463417 13 C 3.210065 4.413989 2.959541 9.974465 4.227990 14 C 4.647664 5.820190 2.465137 10.012344 5.717899 15 C 5.698784 6.886924 3.135373 10.288296 6.730760 16 C 4.958175 6.459730 1.300751 8.866554 6.177225 17 C 6.433828 8.090415 2.300817 7.744261 7.690915 18 C 5.710565 7.604181 1.376173 6.844784 7.016961 19 C 8.855318 11.078874 6.466605 1.158954 9.960704 20 C 6.186070 8.270717 2.455428 5.378699 7.481509 21 C 7.164352 9.210742 3.726573 4.819529 8.417021 22 C 7.911248 10.037653 4.865501 3.500823 9.117640 23 C 7.799649 10.017826 5.071411 2.586639 8.976884 24 C 6.909418 9.159901 4.230099 3.503390 8.103366 25 C 6.047772 8.252153 2.851320 4.822609 7.313994 26 C 3.657749 4.167873 4.416634 11.330329 4.285457 27 C 4.038099 4.526793 5.178832 11.552571 4.491594 28 C 5.010353 4.954128 6.520975 12.879339 5.160717 29 C 5.603933 5.081529 7.184860 13.934204 5.624054 30 C 5.332533 4.753860 6.661158 13.758782 5.454142 31 C 4.410859 4.285666 5.338139 12.518364 4.806617 32 H 2.093596 2.144069 6.857744 10.847333 1.077169 33 H 3.225082 2.145468 6.092310 12.480964 3.138945 34 H 3.454156 5.367752 1.993141 8.157963 4.693508 35 H 5.072978 5.879989 3.315347 10.917316 6.017468 36 H 7.319830 8.950327 3.339854 7.701902 8.556280 37 H 7.536413 9.447080 4.069757 5.620791 8.769196 38 H 8.765121 10.843081 5.823335 3.479609 9.938015 39 H 7.111883 9.369832 4.865103 3.484919 8.239582 40 H 5.537838 7.720493 2.495071 5.635459 6.796491 41 H 3.975170 4.881314 4.934006 10.780681 4.541432 42 H 6.516890 5.768602 8.253555 14.943451 6.392979 43 H 6.087973 5.234861 7.413553 14.645069 6.117994 44 H 3.279277 3.905402 3.766910 10.645127 4.105478 45 H 2.600897 4.193050 2.688224 8.939097 3.801600 46 H 5.621118 7.058346 2.928415 9.534933 6.702697 47 H 6.657407 7.844355 3.442931 10.479381 7.722573 48 H 5.897775 6.796855 4.135514 11.231560 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697742 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059150 4.642811 4.775068 3.904006 4.685372 18 C 6.701572 4.261750 4.243118 3.657463 4.328554 19 C 10.729679 8.843153 8.893762 8.885359 9.193350 20 C 7.539974 5.241858 5.256239 4.914148 5.440375 21 C 8.506255 6.291201 6.504407 6.129364 6.731578 22 C 9.463015 7.367330 7.566658 7.320513 7.834362 23 C 9.560944 7.552869 7.595344 7.511085 7.870373 24 C 8.713065 6.706177 6.560967 6.562507 6.804663 25 C 7.668916 5.507066 5.307313 5.204431 5.503995 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988710 3.631445 2.524608 3.556885 3.573078 28 C 4.572007 4.768037 3.792937 4.697691 4.577416 29 C 4.599149 5.104596 4.333169 5.071151 5.083534 30 C 3.985558 4.385384 3.832051 4.404260 4.703202 31 C 3.273606 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126398 6.639663 7.570832 33 H 1.077347 2.826904 3.682255 4.707016 5.885204 34 H 4.664427 2.621649 1.920091 2.500077 3.033644 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928161 5.584978 5.825533 4.937372 5.690484 37 H 8.663920 6.452973 6.799764 6.301022 7.018443 38 H 10.278354 8.231744 8.528919 8.252388 8.813452 39 H 9.030819 7.163040 6.898081 7.032288 7.137684 40 H 7.144251 5.017029 4.583707 4.572023 4.725218 41 H 4.483901 3.885450 2.719273 3.784178 3.663077 42 H 5.422490 6.151550 5.412470 6.114834 6.040430 43 H 4.452456 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754908 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935157 3.752753 2.447905 2.416839 25 C 4.140481 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743219 27 C 4.831428 7.193720 6.540890 10.560147 7.378070 28 C 6.074134 8.471121 7.884684 11.904876 8.754093 29 C 6.521385 8.909121 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698407 9.050877 31 C 4.495995 6.775063 6.558801 11.439569 7.717104 32 H 7.044164 8.467642 7.696364 10.057661 7.993666 33 H 5.482359 7.202601 7.028126 11.452188 8.019005 34 H 2.496700 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872345 4.619220 2.667326 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830541 6.939754 42 H 7.578837 9.968887 9.583964 13.944747 10.595663 43 H 6.468628 8.673089 8.597225 13.567633 9.808978 44 H 3.048888 4.665096 4.601946 9.545450 5.747021 45 H 2.623880 3.921961 3.447465 7.860586 4.309535 46 H 2.745580 4.788901 4.146484 8.476569 5.019921 47 H 2.700007 4.528852 4.396402 9.376457 5.559552 48 H 3.427346 5.715001 5.377457 10.154006 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014342 7.910075 6.698306 27 C 8.711416 9.628087 9.391616 8.171443 7.077120 28 C 10.088299 11.009967 10.756329 9.517862 8.443366 29 C 10.818250 11.836987 11.712193 10.533802 9.381858 30 C 10.271378 11.383819 11.419651 10.339556 9.106188 31 C 8.914013 10.045508 10.136034 9.105284 7.844629 32 H 8.885804 9.449498 9.195018 8.331470 7.694860 33 H 8.971356 10.023929 10.224409 9.401965 8.275198 34 H 5.160341 6.037528 5.860443 4.727914 3.549578 35 H 6.797828 8.060857 8.379135 7.515106 6.143218 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296111 9.100723 8.731261 7.454519 6.457864 42 H 11.893288 12.903479 12.753144 11.555300 10.422635 43 H 10.977757 12.140528 12.261850 11.232154 9.968877 44 H 6.694125 7.868455 8.214048 7.466100 6.219127 45 H 5.285856 6.338281 6.570773 5.815856 4.650929 46 H 6.373846 7.347607 7.216187 6.057989 4.837733 47 H 6.757791 7.899577 8.039798 7.069629 5.768706 48 H 7.786299 8.873259 8.855647 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174321 5.768820 6.330412 6.324691 33 H 3.350751 4.241777 4.665113 4.385988 3.517371 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235577 8.262396 9.532875 9.935543 9.105919 37 H 8.310908 9.147157 10.505850 11.120001 10.450216 38 H 10.030571 10.650320 12.032887 12.827330 12.325720 39 H 8.136509 8.216122 9.515018 10.625663 10.571218 40 H 5.880865 6.139368 7.486955 8.480744 8.301542 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444674 4.433483 5.669940 6.125341 5.452813 46 H 3.359573 3.615951 4.721689 5.487574 5.324604 47 H 3.997810 4.616202 5.527937 5.915381 5.449041 48 H 2.664454 3.042317 3.799659 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771047 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335169 5.210200 0.000000 35 H 2.797451 7.017051 4.408718 3.506186 0.000000 36 H 7.756709 9.312472 8.044093 5.277440 5.197339 37 H 9.075150 9.309770 9.028961 5.700649 6.818896 38 H 10.973159 10.250781 10.820457 7.063405 8.932382 39 H 9.408852 8.362982 9.784415 4.992157 8.045143 40 H 7.096875 7.194347 7.758610 2.737988 5.590532 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020067 5.159068 6.903257 5.942121 43 H 2.128750 7.008729 3.760242 6.533407 4.522528 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380894 3.252350 46 H 4.351819 7.433072 6.367172 2.574652 3.053682 47 H 4.501207 8.585472 6.689742 3.864959 2.512794 48 H 3.200030 7.614892 5.754170 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843677 10.146948 7.394900 5.468652 42 H 10.990615 12.198384 13.898503 11.608721 9.502236 43 H 9.597977 11.071209 13.048295 11.517974 9.210525 44 H 5.527590 6.687972 8.667978 8.014724 5.811946 45 H 4.821158 5.458647 7.180076 6.351140 4.310384 46 H 5.805922 6.817172 8.371366 6.278909 3.955882 47 H 5.431204 6.953958 8.829564 7.477542 5.104153 48 H 6.719110 8.079163 9.864363 7.988262 5.618638 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182252 6.118874 1.768489 0.000000 46 H 3.380068 6.439971 6.187654 4.649091 4.322116 47 H 4.729277 6.819614 6.074926 4.773343 4.901183 48 H 3.322472 5.107264 4.707025 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676684641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278398368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000016 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3124 2666. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3027 765. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000239 0.000001361 -0.000000082 2 9 0.000001308 0.000001707 0.000000615 3 9 0.000000382 0.000000330 0.000000168 4 8 -0.000000082 -0.000000207 -0.000000067 5 7 0.000001498 -0.000000356 0.000000801 6 7 0.000001235 -0.000000995 0.000000522 7 7 0.000002606 -0.000000619 0.000001174 8 7 -0.000000674 0.000000213 -0.000000459 9 7 -0.000002448 -0.000003329 -0.000001158 10 6 0.000001877 -0.000001222 0.000000901 11 6 0.000002077 -0.000000191 0.000000980 12 6 0.000000985 0.000000246 0.000000461 13 6 0.000000263 0.000000440 0.000000137 14 6 -0.000000153 0.000001075 -0.000000060 15 6 -0.000000753 0.000001362 -0.000000340 16 6 -0.000000177 0.000000819 -0.000000093 17 6 -0.000000744 0.000000714 -0.000000275 18 6 -0.000000800 0.000000087 -0.000000402 19 6 -0.000002047 -0.000002804 -0.000000940 20 6 -0.000001096 -0.000000726 -0.000000450 21 6 -0.000001202 -0.000000871 -0.000000562 22 6 -0.000001566 -0.000001561 -0.000000715 23 6 -0.000001783 -0.000002091 -0.000000804 24 6 -0.000001693 -0.000001873 -0.000000812 25 6 -0.000001471 -0.000001127 -0.000000729 26 6 0.000000607 0.000000711 0.000000325 27 6 0.000000385 0.000000385 0.000000153 28 6 0.000000593 0.000000677 0.000000320 29 6 0.000001083 0.000001288 0.000000489 30 6 0.000001323 0.000001643 0.000000592 31 6 0.000001053 0.000001390 0.000000509 32 1 0.000001960 -0.000001847 0.000000931 33 1 0.000002184 0.000000569 0.000001028 34 1 -0.000000337 -0.000000335 -0.000000158 35 1 0.000000232 0.000001617 0.000000106 36 1 -0.000000687 0.000000759 -0.000000344 37 1 -0.000000937 -0.000000533 -0.000000457 38 1 -0.000001538 -0.000001732 -0.000000708 39 1 -0.000001944 -0.000002255 -0.000000926 40 1 -0.000001382 -0.000001009 -0.000000646 41 1 -0.000000004 -0.000000090 -0.000000008 42 1 0.000001255 0.000001489 0.000000593 43 1 0.000001696 0.000002114 0.000000794 44 1 0.000001191 0.000000746 0.000000578 45 1 0.000000740 -0.000000128 0.000000339 46 1 -0.000001095 0.000000819 -0.000000519 47 1 -0.000001069 0.000001774 -0.000000512 48 1 -0.000000611 0.000001564 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001113 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 0.000000038 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= 1.05D-11 DEPred=-6.69D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00168 0.00175 0.00287 0.00347 0.00686 Eigenvalues --- 0.00867 0.01150 0.01346 0.01691 0.01732 Eigenvalues --- 0.01829 0.01876 0.01938 0.02114 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02237 Eigenvalues --- 0.02246 0.02256 0.02269 0.02280 0.02285 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02440 Eigenvalues --- 0.02519 0.02640 0.02907 0.03753 0.04586 Eigenvalues --- 0.04949 0.05028 0.05374 0.05481 0.05590 Eigenvalues --- 0.05703 0.06000 0.06509 0.06748 0.07273 Eigenvalues --- 0.07564 0.08259 0.08296 0.09551 0.12788 Eigenvalues --- 0.14638 0.15581 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16195 0.16811 0.17205 Eigenvalues --- 0.19096 0.19618 0.21067 0.22037 0.22257 Eigenvalues --- 0.22830 0.22918 0.23079 0.23884 0.24202 Eigenvalues --- 0.24465 0.24626 0.24902 0.24989 0.25011 Eigenvalues --- 0.25488 0.25763 0.25960 0.26310 0.27536 Eigenvalues --- 0.29553 0.29863 0.30599 0.30911 0.32288 Eigenvalues --- 0.33537 0.34249 0.34776 0.34989 0.35041 Eigenvalues --- 0.35121 0.35189 0.35440 0.35859 0.35953 Eigenvalues --- 0.35992 0.36025 0.36031 0.36059 0.36189 Eigenvalues --- 0.36484 0.36489 0.36534 0.37228 0.38634 Eigenvalues --- 0.39221 0.40959 0.41874 0.42754 0.42936 Eigenvalues --- 0.43492 0.44164 0.46138 0.46213 0.47180 Eigenvalues --- 0.47303 0.47616 0.47936 0.48158 0.48345 Eigenvalues --- 0.48837 0.50173 0.51049 0.52348 0.52805 Eigenvalues --- 0.53145 0.53713 0.54957 0.56120 0.60907 Eigenvalues --- 0.64098 0.68913 1.29289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.86522694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68497347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00512 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-2.390262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900739 8.092268 6.695088 2 9 0 -1.721938 11.017721 3.033579 3 9 0 2.311663 9.208264 -0.085594 4 8 0 1.182226 8.320704 4.471583 5 7 0 1.081396 11.279520 4.988727 6 7 0 2.355813 11.068365 5.374949 7 7 0 2.181715 13.006214 4.224085 8 7 0 -0.474765 7.323561 6.509813 9 7 0 3.565074 4.010581 12.040693 10 6 0 2.971542 12.130596 4.894052 11 6 0 0.999591 12.431903 4.301579 12 6 0 0.044977 10.310215 5.235654 13 6 0 0.064272 9.133269 4.230942 14 6 0 -1.252589 8.310145 4.388833 15 6 0 -1.247101 7.079959 3.480817 16 6 0 -1.420934 7.886518 5.817138 17 6 0 -2.169453 7.369945 8.065331 18 6 0 -0.874242 7.027261 7.792965 19 6 0 2.814074 4.523607 11.322378 20 6 0 0.071301 6.388396 8.713538 21 6 0 -0.192578 6.308571 10.084384 22 6 0 0.700474 5.696680 10.942105 23 6 0 1.887089 5.154668 10.438778 24 6 0 2.164406 5.234427 9.071842 25 6 0 1.261896 5.845992 8.221768 26 6 0 0.183826 9.635114 2.804464 27 6 0 1.217007 9.191698 1.985629 28 6 0 1.306599 9.651804 0.684942 29 6 0 0.400629 10.547856 0.149011 30 6 0 -0.631536 11.001412 0.958251 31 6 0 -0.717789 10.539236 2.255864 32 1 0 4.028166 12.282123 5.038543 33 1 0 0.071193 12.800429 3.897919 34 1 0 1.026350 7.880748 5.322886 35 1 0 -2.084119 8.960758 4.117934 36 1 0 -2.727448 7.222429 8.973513 37 1 0 -1.096448 6.741359 10.489457 38 1 0 0.491399 5.641095 12.000454 39 1 0 3.081943 4.815774 8.684666 40 1 0 1.469444 5.903059 7.163681 41 1 0 1.944175 8.496010 2.372365 42 1 0 0.507740 10.883004 -0.871664 43 1 0 -1.364378 11.708325 0.598537 44 1 0 -0.909866 10.827900 5.198375 45 1 0 0.190834 9.913827 6.237838 46 1 0 -0.389479 6.452577 3.715199 47 1 0 -2.156690 6.498632 3.621130 48 1 0 -1.184080 7.378494 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832649 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654757 4.216151 4.778206 0.000000 5 N 5.378442 3.427802 5.617151 3.005361 0.000000 6 N 6.183143 4.702407 5.768835 3.121381 1.348292 7 N 7.488929 4.539815 5.745838 4.797316 2.185601 8 N 2.551584 5.223644 7.403761 2.809679 4.514969 9 N 9.329652 12.576988 13.252690 9.030313 10.427673 10 C 7.350884 5.169972 5.811398 4.230297 2.075077 11 C 6.306655 3.318804 5.600060 4.118764 1.344191 12 C 3.965663 2.910617 5.887941 2.415636 1.440378 13 C 3.993368 2.859264 4.867122 1.402851 2.493024 14 C 2.843005 3.063979 5.790597 2.436243 3.824205 15 C 3.753774 3.991424 5.469349 2.902188 5.033091 16 C 1.732903 4.200386 7.107851 2.962343 4.296555 17 C 1.712920 6.230977 9.481424 5.005270 5.942920 18 C 2.538949 6.268502 8.773737 4.115049 5.456187 19 C 8.173508 11.465301 12.342619 8.000891 9.421235 20 C 3.976223 7.543759 9.507661 4.791884 6.230378 21 C 4.690739 8.615619 10.867746 6.119011 7.231809 22 C 6.061743 9.834956 11.684918 6.998947 8.170430 23 C 6.750408 10.111254 11.286023 6.791762 8.238083 24 C 6.282667 9.220130 9.983572 5.626026 7.374815 25 C 4.970315 7.909953 9.023256 4.493822 6.325216 26 C 5.199218 2.365593 3.614185 2.346010 2.877621 27 C 6.351659 3.615239 2.342758 2.634351 3.660052 28 C 7.500379 4.068644 1.341868 4.015712 4.606814 29 C 7.731757 3.612035 2.345549 4.925011 4.941824 30 C 6.820828 2.344404 3.601030 4.776969 4.388190 31 C 5.519025 1.357241 4.053578 3.666246 3.354643 32 H 8.264911 6.219510 6.217055 4.910566 3.113061 33 H 6.230836 2.672163 5.813066 4.650960 2.126860 34 H 4.165297 4.757585 5.715417 0.970864 3.415603 35 H 2.839518 2.353317 6.087184 3.347200 4.019381 36 H 2.444968 7.120260 10.554791 6.062931 6.844399 37 H 4.413350 8.617925 11.381237 6.625821 7.456269 38 H 6.757348 10.686993 12.732267 8.021312 9.016887 39 H 7.105372 9.668310 9.838942 5.800304 7.709875 40 H 4.910266 7.307697 8.011598 3.629724 5.812688 41 H 6.505546 4.498513 2.585327 2.240092 3.916333 42 H 8.755665 4.498948 2.583950 5.964110 5.901736 43 H 7.252876 2.556210 4.497958 5.741224 5.043754 44 H 3.699649 2.319879 6.397015 3.345312 2.052568 45 H 3.617317 3.891601 6.706827 2.576928 2.053897 46 H 4.227853 4.804227 5.416273 2.555831 5.204298 47 H 3.541539 4.577815 6.406879 3.897638 5.934005 48 H 4.647230 3.726988 4.682564 3.260524 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829456 6.676375 0.000000 9 N 9.782984 11.997269 7.608336 0.000000 10 C 1.318605 1.356241 6.131500 10.833347 0.000000 11 C 2.202429 1.316532 5.757185 11.721529 2.080961 12 C 2.436012 3.585712 3.288421 9.918923 3.463417 13 C 3.210063 4.413991 2.959536 9.974455 4.227990 14 C 4.647662 5.820193 2.465139 10.012347 5.717899 15 C 5.698781 6.886925 3.135388 10.288323 6.730759 16 C 4.958175 6.459736 1.300751 8.866555 6.177227 17 C 6.433856 8.090450 2.300817 7.744265 7.690945 18 C 5.710567 7.604186 1.376174 6.844785 7.016963 19 C 8.855268 11.078820 6.466606 1.158954 9.960645 20 C 6.186056 8.270705 2.455429 5.378700 7.481493 21 C 7.164406 9.210798 3.726579 4.819529 8.417076 22 C 7.911282 10.037687 4.865506 3.500823 9.117674 23 C 7.799608 10.017784 5.071413 2.586639 8.976837 24 C 6.909305 9.159789 4.230095 3.503391 8.103243 25 C 6.047662 8.252050 2.851314 4.822609 7.313879 26 C 3.657749 4.167878 4.416631 11.330320 4.285460 27 C 4.038099 4.526796 5.178829 11.552563 4.491596 28 C 5.010355 4.954133 6.520973 12.879332 5.160722 29 C 5.603936 5.081538 7.184859 13.934195 5.624062 30 C 5.332537 4.753871 6.661156 13.758771 5.454150 31 C 4.410862 4.285674 5.338137 12.518353 4.806623 32 H 2.093596 2.144069 6.857723 10.847256 1.077169 33 H 3.225081 2.145468 6.092302 12.480922 3.138945 34 H 3.454141 5.367741 1.993138 8.157956 4.693494 35 H 5.072977 5.879994 3.315346 10.917315 6.017470 36 H 7.319865 8.950370 3.339854 7.701909 8.556318 37 H 7.536530 9.447203 4.069769 5.620789 8.769320 38 H 8.765194 10.843157 5.823342 3.479608 9.938092 39 H 7.111708 9.369659 4.865096 3.484920 8.239391 40 H 5.537653 7.720322 2.495059 5.635458 6.796303 41 H 3.975169 4.881315 4.934003 10.780675 4.541432 42 H 6.516894 5.768612 8.253554 14.943442 6.392988 43 H 6.087978 5.234873 7.413552 14.645058 6.118003 44 H 3.279277 3.905402 3.766905 10.645104 4.105478 45 H 2.600897 4.193049 2.688210 8.939068 3.801599 46 H 5.621112 7.058340 2.928438 9.534972 6.702690 47 H 6.657404 7.844358 3.442944 10.479410 7.722572 48 H 5.897777 6.796859 4.135529 11.231591 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697746 2.530032 1.560957 0.000000 15 C 5.862131 3.896598 2.549210 1.529013 0.000000 16 C 5.368090 2.891596 2.505243 1.499285 2.477731 17 C 7.059185 4.642840 4.775079 3.904005 4.685360 18 C 6.701580 4.261759 4.243122 3.657465 4.328559 19 C 10.729637 8.843129 8.893753 8.885362 9.193376 20 C 7.539966 5.241855 5.256239 4.914151 5.440388 21 C 8.506309 6.291245 6.504434 6.129373 6.731579 22 C 9.463049 7.367359 7.566678 7.320521 7.834369 23 C 9.560910 7.552850 7.595338 7.511088 7.870395 24 C 8.712971 6.706113 6.560933 6.562505 6.804700 25 C 7.668827 5.507001 5.307276 5.204428 5.504031 26 C 3.275493 2.526999 1.516899 2.515761 3.005632 27 C 3.988712 3.631445 2.524607 3.556884 3.573074 28 C 4.572009 4.768037 3.792937 4.697690 4.577410 29 C 4.599153 5.104596 4.333169 5.071151 5.083528 30 C 3.985564 4.385385 3.832051 4.404261 4.703197 31 C 3.273612 3.084382 2.547411 3.131201 3.707733 32 H 3.120547 4.448940 5.126398 6.639661 7.570830 33 H 1.077347 2.826904 3.682257 4.707021 5.885207 34 H 4.664418 2.621643 1.920089 2.500079 3.033655 35 H 4.646703 2.757424 2.158267 1.090012 2.154976 36 H 7.928203 5.585011 5.825546 4.937370 5.690469 37 H 8.664035 6.453064 6.799817 6.301039 7.018432 38 H 10.278424 8.231798 8.528952 8.252399 8.813451 39 H 9.030673 7.162941 6.898025 7.032281 7.137731 40 H 7.144102 5.016914 4.583636 4.572013 4.725272 41 H 4.483900 3.885450 2.719273 3.784176 3.663074 42 H 5.422495 6.151551 5.412470 6.114834 6.040423 43 H 4.452465 5.044190 4.676144 5.091804 5.453721 44 H 2.650112 1.086790 2.180974 2.666816 4.136520 45 H 3.277787 1.087552 2.157062 2.841493 4.207093 46 H 6.166498 4.169162 2.767308 2.156224 1.088145 47 H 6.754912 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520992 4.935164 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192385 5.727612 10.276214 6.743219 27 C 4.831427 7.193725 6.540891 10.560141 7.378069 28 C 6.074134 8.471125 7.884686 11.904869 8.754093 29 C 6.521386 8.909129 8.511751 12.921316 9.526841 30 C 5.825333 8.127936 7.909873 12.698398 9.050878 31 C 4.495999 6.775076 6.558806 11.439560 7.717105 32 H 7.044164 8.467670 7.696364 10.057593 7.993647 33 H 5.482369 7.202637 7.028136 11.452151 8.019000 34 H 2.496701 4.242061 3.231404 7.103538 3.825670 35 H 2.116861 4.256749 4.325282 9.776739 5.690559 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724491 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755206 4.025705 2.674452 4.583195 2.142991 41 H 4.854060 7.113355 6.283597 9.830536 6.939753 42 H 7.578838 9.968893 9.583967 13.944740 10.595664 43 H 6.468633 8.673103 8.597231 13.567623 9.808979 44 H 3.048899 4.665131 4.601958 9.545430 5.747022 45 H 2.623884 3.921993 3.447473 7.860560 4.309530 46 H 2.745584 4.788895 4.146496 8.476605 5.019943 47 H 2.700003 4.528826 4.396399 9.376483 5.559561 48 H 3.427346 5.714989 5.377462 10.154035 6.478004 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012790 9.055352 9.014336 7.910043 6.698273 27 C 8.711439 9.628106 9.391611 8.171413 7.077089 28 C 10.088322 11.009986 10.756324 9.517833 8.443337 29 C 10.818275 11.837006 11.712188 10.533773 9.381829 30 C 10.271404 11.383839 11.419645 10.339525 9.106158 31 C 8.914040 10.045528 10.136028 9.105252 7.844598 32 H 8.885860 9.449532 9.194964 8.331334 7.694736 33 H 8.971407 10.023962 10.224382 9.401884 8.275122 34 H 5.160367 6.037547 5.860438 4.727881 3.549539 35 H 6.797834 8.060861 8.379134 7.515100 6.143211 36 H 2.914573 4.237206 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296134 9.100741 8.731257 7.454490 6.457833 42 H 11.893312 12.903498 12.753139 11.555271 10.422608 43 H 10.977784 12.140548 12.261844 11.232123 9.968847 44 H 6.694170 7.868485 8.214033 7.466046 6.219072 45 H 5.285905 6.338312 6.570752 5.815785 4.650853 46 H 6.373854 7.347622 7.216221 6.058040 4.837783 47 H 6.757773 7.899569 8.039820 7.069678 5.768755 48 H 7.786304 8.873270 8.855672 7.735930 6.465847 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768826 6.330421 6.324700 33 H 3.350754 4.241778 4.665114 4.385992 3.517377 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706203 3.936685 4.874417 4.944209 4.032104 36 H 7.235587 8.262401 9.532880 9.935551 9.105931 37 H 8.310959 9.147203 10.505895 11.120049 10.450268 38 H 10.030604 10.650352 12.032919 12.827363 12.325755 39 H 8.136455 8.216070 9.514968 10.625612 10.571166 40 H 5.880801 6.139308 7.486900 8.480690 8.301487 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895648 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669941 6.125342 5.452813 46 H 3.359563 3.615937 4.721672 5.487557 5.324590 47 H 3.997810 4.616200 5.527935 5.915380 5.449042 48 H 2.664454 3.042319 3.799659 4.217369 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335153 5.210194 0.000000 35 H 2.797456 7.017052 4.408725 3.506187 0.000000 36 H 7.756723 9.312509 8.044136 5.277448 5.197337 37 H 9.075204 9.309898 9.029069 5.700696 6.818910 38 H 10.973193 10.250863 10.820523 7.063436 8.932389 39 H 9.408799 8.362770 9.784287 4.992103 8.045131 40 H 7.096817 7.194146 7.758481 2.737903 5.590520 41 H 3.357738 5.078009 4.935930 3.150639 4.414766 42 H 3.376615 7.020077 5.159072 6.903257 5.942125 43 H 2.128750 7.008740 3.760250 6.533407 4.522533 44 H 2.962869 5.150192 2.558229 3.528476 2.456104 45 H 4.131931 4.666074 3.717796 2.380890 3.252345 46 H 4.351808 7.433064 6.367169 2.574665 3.053682 47 H 4.501208 8.585469 6.689748 3.864966 2.512796 48 H 3.200023 7.614896 5.754171 3.670521 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278087 0.000000 38 H 4.692970 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843719 10.146979 7.394849 5.468590 42 H 10.990622 12.198431 13.898536 11.608672 9.502184 43 H 9.597992 11.071262 13.048330 11.517922 9.210472 44 H 5.527629 6.688062 8.668031 8.014638 5.811850 45 H 4.821194 5.458747 7.180134 6.351033 4.310255 46 H 5.805914 6.817167 8.371373 6.278972 3.955956 47 H 5.431173 6.953916 8.829542 7.477612 5.104236 48 H 6.719094 8.079158 9.864367 7.988310 5.618688 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380054 6.439954 6.187641 4.649093 4.322120 47 H 4.729274 6.819612 6.074927 4.773346 4.901182 48 H 3.322479 5.107258 4.707015 4.427714 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674564796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276278630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000023 -0.000020 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3404 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2827 1456. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 0.000001528 -0.000000114 2 9 0.000001366 0.000001668 0.000000653 3 9 0.000000387 0.000000333 0.000000149 4 8 -0.000000056 -0.000000239 0.000000075 5 7 0.000001365 -0.000000120 0.000000463 6 7 0.000001537 -0.000001011 0.000000910 7 7 0.000002121 -0.000000740 0.000001121 8 7 -0.000000661 0.000000178 -0.000000160 9 7 -0.000002399 -0.000003345 -0.000001117 10 6 0.000002019 -0.000001382 0.000000799 11 6 0.000001931 -0.000000047 0.000001026 12 6 0.000000913 0.000000041 0.000000370 13 6 0.000000300 0.000000613 0.000000150 14 6 0.000000051 0.000001127 -0.000000047 15 6 -0.000000776 0.000001333 -0.000000338 16 6 -0.000000563 0.000000752 -0.000000233 17 6 -0.000000491 0.000000589 -0.000000340 18 6 -0.000000785 0.000000023 -0.000000282 19 6 -0.000002166 -0.000002800 -0.000001043 20 6 -0.000001159 -0.000000611 -0.000000601 21 6 -0.000001119 -0.000000895 -0.000000594 22 6 -0.000001410 -0.000001557 -0.000000771 23 6 -0.000001830 -0.000002016 -0.000000838 24 6 -0.000001884 -0.000001841 -0.000000821 25 6 -0.000001376 -0.000001254 -0.000000574 26 6 0.000000603 0.000000748 0.000000187 27 6 0.000000376 0.000000358 0.000000192 28 6 0.000000493 0.000000740 0.000000281 29 6 0.000001171 0.000001262 0.000000475 30 6 0.000001327 0.000001596 0.000000682 31 6 0.000001023 0.000001388 0.000000482 32 1 0.000002058 -0.000001842 0.000000964 33 1 0.000002387 0.000000536 0.000001090 34 1 -0.000000350 -0.000000328 -0.000000202 35 1 0.000000203 0.000001653 0.000000086 36 1 -0.000000692 0.000000711 -0.000000296 37 1 -0.000000978 -0.000000441 -0.000000432 38 1 -0.000001523 -0.000001702 -0.000000730 39 1 -0.000001996 -0.000002272 -0.000000902 40 1 -0.000001405 -0.000001048 -0.000000663 41 1 -0.000000033 -0.000000035 -0.000000003 42 1 0.000001265 0.000001486 0.000000598 43 1 0.000001679 0.000002120 0.000000801 44 1 0.000001230 0.000000726 0.000000539 45 1 0.000000766 -0.000000121 0.000000341 46 1 -0.000001105 0.000000829 -0.000000527 47 1 -0.000001085 0.000001774 -0.000000507 48 1 -0.000000568 0.000001538 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001115 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 0.000000057 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= 1.91D-11 DEPred=-2.39D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.08292031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905165D-03 Quartic linear search produced a step of -0.68359. Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89975 0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 0.00000 1.91643 A34 1.92849 0.00000 -0.00000 0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 -0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 -0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 -0.00000 0.00000 -0.00000 2.11615 A49 2.09155 0.00000 -0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 -0.00000 0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 0.00000 2.07755 A54 2.09082 0.00000 -0.00000 0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 0.00000 2.09269 A60 2.09130 0.00000 -0.00000 0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 -0.00000 0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 -0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 0.00000 3.14025 A85 3.14288 -0.00000 -0.00000 0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00001 -0.00000 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 0.00000 0.00001 0.00000 0.00001 -3.11575 D5 1.20417 -0.00000 0.00001 0.00000 0.00001 1.20418 D6 -0.89369 0.00000 0.00001 0.00000 0.00001 -0.89368 D7 -2.97417 -0.00000 0.00001 0.00000 0.00001 -2.97416 D8 0.00637 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 -0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 -0.00000 -0.00000 -0.00000 -1.37707 D15 2.76820 -0.00000 -0.00000 -0.00000 -0.00000 2.76820 D16 0.71942 -0.00000 -0.00000 -0.00000 -0.00000 0.71942 D17 1.67889 -0.00000 -0.00000 -0.00000 -0.00000 1.67888 D18 -0.45903 0.00000 -0.00000 -0.00000 -0.00000 -0.45904 D19 -2.50781 0.00000 -0.00000 -0.00000 -0.00000 -2.50782 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 0.00000 -0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14013 -0.00000 -0.00001 0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.970879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092291 6.695093 2 9 0 -1.721947 11.017707 3.033571 3 9 0 2.311682 9.208281 -0.085585 4 8 0 1.182235 8.320716 4.471590 5 7 0 1.081377 11.279533 4.988729 6 7 0 2.355794 11.068392 5.374958 7 7 0 2.181683 13.006235 4.224085 8 7 0 -0.474762 7.323552 6.509809 9 7 0 3.565058 4.010540 12.040684 10 6 0 2.971515 12.130627 4.894059 11 6 0 0.999564 12.431912 4.301576 12 6 0 0.044966 10.310219 5.235654 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247076 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169441 7.369967 8.065337 18 6 0 -0.874235 7.027266 7.792965 19 6 0 2.814062 4.523575 11.322370 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192545 6.308626 10.084391 22 6 0 0.700501 5.696725 10.942111 23 6 0 1.887082 5.154647 10.438773 24 6 0 2.164369 5.234350 9.071828 25 6 0 1.261864 5.845924 8.221755 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217018 9.191708 1.985634 28 6 0 1.306611 9.651813 0.684947 29 6 0 0.400636 10.547857 0.149012 30 6 0 -0.631536 11.001405 0.958247 31 6 0 -0.717791 10.539230 2.255860 32 1 0 4.028137 12.282165 5.038554 33 1 0 0.071164 12.800429 3.897910 34 1 0 1.026356 7.880754 5.322890 35 1 0 -2.084114 8.960742 4.117923 36 1 0 -2.727432 7.222460 8.973522 37 1 0 -1.096386 6.741469 10.489472 38 1 0 0.491451 5.641184 12.000467 39 1 0 3.081880 4.815646 8.684644 40 1 0 1.469389 5.902949 7.163661 41 1 0 1.944191 8.496027 2.372374 42 1 0 0.507747 10.883005 -0.871664 43 1 0 -1.364384 11.708312 0.598530 44 1 0 -0.909881 10.827894 5.198372 45 1 0 0.190825 9.913833 6.237838 46 1 0 -0.389454 6.452570 3.715214 47 1 0 -2.156664 6.498616 3.621126 48 1 0 -1.184045 7.378478 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832630 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378412 3.427800 5.617152 3.005362 0.000000 6 N 6.183116 4.702407 5.768838 3.121384 1.348293 7 N 7.488897 4.539811 5.745834 4.797316 2.185601 8 N 2.551585 5.223646 7.403762 2.809682 4.514980 9 N 9.329650 12.576998 13.252693 9.030318 10.427704 10 C 7.350855 5.169969 5.811398 4.230298 2.075077 11 C 6.306622 3.318800 5.600057 4.118763 1.344191 12 C 3.965635 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753791 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230965 9.481424 5.005264 5.942898 18 C 2.538949 6.268497 8.773736 4.115047 5.456183 19 C 8.173507 11.465309 12.342622 8.000896 9.421262 20 C 3.976222 7.543759 9.507661 4.791884 6.230384 21 C 4.690739 8.615600 10.867731 6.118992 7.231775 22 C 6.061743 9.834943 11.684906 6.998932 8.170409 23 C 6.750406 10.111260 11.286025 6.791765 8.238105 24 C 6.282665 9.220153 9.983589 5.626050 7.374877 25 C 4.970312 7.909975 9.023273 4.493848 6.325277 26 C 5.199209 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634352 3.660053 28 C 7.500375 4.068644 1.341868 4.015713 4.606815 29 C 7.731750 3.612035 2.345549 4.925012 4.941824 30 C 6.820818 2.344404 3.601030 4.776970 4.388189 31 C 5.519012 1.357241 4.053578 3.666246 3.354642 32 H 8.264883 6.219508 6.217056 4.910569 3.113062 33 H 6.230803 2.672158 5.813061 4.650958 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347201 4.019381 36 H 2.444970 7.120247 10.554790 6.062925 6.844373 37 H 4.413351 8.617888 11.381209 6.625786 7.456195 38 H 6.757349 10.686971 12.732246 8.021288 9.016843 39 H 7.105369 9.668347 9.838972 5.800344 7.709970 40 H 4.910261 7.307736 8.011632 3.629780 5.812791 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901736 43 H 7.252863 2.556210 4.497958 5.741225 5.043752 44 H 3.699615 2.319879 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706826 2.576926 2.053897 46 H 4.227865 4.804232 5.416286 2.555832 5.204301 47 H 3.541568 4.577814 6.406880 3.897639 5.934004 48 H 4.647247 3.726995 4.682561 3.260516 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676385 0.000000 9 N 9.783021 11.997311 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833391 0.000000 11 C 2.202429 1.316532 5.757194 11.721564 2.080961 12 C 2.436013 3.585712 3.288429 9.918943 3.463417 13 C 3.210065 4.413989 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886923 3.135377 10.288303 6.730759 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433835 8.090427 2.300817 7.744263 7.690924 18 C 5.710564 7.604183 1.376174 6.844784 7.016961 19 C 8.855301 11.078857 6.466605 1.158954 9.960684 20 C 6.186064 8.270713 2.455428 5.378699 7.481502 21 C 7.164368 9.210761 3.726575 4.819529 8.417038 22 C 7.911258 10.037665 4.865503 3.500823 9.117650 23 C 7.799635 10.017813 5.071412 2.586639 8.976868 24 C 6.909381 9.159864 4.230097 3.503390 8.103325 25 C 6.047736 8.252119 2.851318 4.822609 7.313956 26 C 3.657751 4.167874 4.416633 11.330326 4.285460 27 C 4.038102 4.526793 5.178830 11.552568 4.491596 28 C 5.010358 4.954129 6.520974 12.879336 5.160722 29 C 5.603938 5.081532 7.184859 13.934201 5.624060 30 C 5.332538 4.753865 6.661157 13.758779 5.454148 31 C 4.410862 4.285670 5.338139 12.518361 4.806622 32 H 2.093596 2.144069 6.857736 10.847306 1.077169 33 H 3.225082 2.145468 6.092309 12.480953 3.138945 34 H 3.454151 5.367747 1.993140 8.157961 4.693502 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319839 8.950341 3.339854 7.701905 8.556291 37 H 7.536449 9.447121 4.069761 5.620790 8.769235 38 H 8.765143 10.843107 5.823337 3.479609 9.938039 39 H 7.111826 9.369775 4.865100 3.484919 8.239519 40 H 5.537777 7.720436 2.495067 5.635458 6.796429 41 H 3.975172 4.881313 4.934004 10.780678 4.541432 42 H 6.516896 5.768606 8.253555 14.943448 6.392986 43 H 6.087979 5.234868 7.413552 14.645066 6.118001 44 H 3.279277 3.905403 3.766910 10.645122 4.105479 45 H 2.600896 4.193050 2.688221 8.939090 3.801599 46 H 5.621116 7.058343 2.928420 9.534942 6.702694 47 H 6.657406 7.844355 3.442935 10.479389 7.722572 48 H 5.897776 6.796855 4.135517 11.231566 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059162 4.642821 4.775071 3.904006 4.685368 18 C 6.701576 4.261754 4.243119 3.657464 4.328555 19 C 10.729667 8.843147 8.893760 8.885359 9.193356 20 C 7.539972 5.241858 5.256239 4.914149 5.440377 21 C 8.506275 6.291217 6.504416 6.129367 6.731577 22 C 9.463028 7.367341 7.566665 7.320516 7.834363 23 C 9.560934 7.552864 7.595343 7.511086 7.870378 24 C 8.713035 6.706157 6.560957 6.562506 6.804673 25 C 7.668888 5.507047 5.307301 5.204430 5.504004 26 C 3.275490 2.526999 1.516899 2.515761 3.005634 27 C 3.988709 3.631446 2.524607 3.556885 3.573076 28 C 4.572006 4.768037 3.792937 4.697690 4.577413 29 C 4.599149 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682254 4.707017 5.885204 34 H 4.664423 2.621647 1.920090 2.500077 3.033646 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928176 5.584989 5.825538 4.937371 5.690479 37 H 8.663960 6.453004 6.799782 6.301028 7.018439 38 H 10.278379 8.231763 8.528930 8.252392 8.813450 39 H 9.030772 7.163010 6.898063 7.032285 7.137696 40 H 7.144202 5.016993 4.583684 4.572019 4.725233 41 H 4.483898 3.885450 2.719273 3.784177 3.663075 42 H 5.422491 6.151551 5.412470 6.114833 6.040427 43 H 4.452460 5.044190 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166500 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743219 27 C 4.831427 7.193721 6.540890 10.560145 7.378069 28 C 6.074134 8.471122 7.884685 11.904873 8.754093 29 C 6.521385 8.909124 8.511749 12.921321 9.526841 30 C 5.825330 8.127928 7.909870 12.698404 9.050877 31 C 4.495996 6.775067 6.558803 11.439567 7.717105 32 H 7.044163 8.467649 7.696362 10.057636 7.993658 33 H 5.482363 7.202615 7.028132 11.452179 8.019006 34 H 2.496700 4.242056 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724497 2.720695 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583195 2.142991 41 H 4.854062 7.113354 6.283597 9.830538 6.939753 42 H 7.578837 9.968889 9.583965 13.944744 10.595663 43 H 6.468630 8.673094 8.597228 13.567630 9.808979 44 H 3.048893 4.665108 4.601951 9.545447 5.747024 45 H 2.623881 3.921971 3.447468 7.860580 4.309535 46 H 2.745580 4.788898 4.146485 8.476577 5.019925 47 H 2.700006 4.528844 4.396401 9.376464 5.559554 48 H 3.427346 5.714997 5.377457 10.154012 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012772 9.055339 9.014340 7.910065 6.698295 27 C 8.711423 9.628093 9.391614 8.171432 7.077110 28 C 10.088306 11.009973 10.756327 9.517852 8.443356 29 C 10.818258 11.836993 11.712192 10.533792 9.381848 30 C 10.271387 11.383826 11.419649 10.339546 9.106179 31 C 8.914022 10.045515 10.136033 9.105274 7.844619 32 H 8.885820 9.449507 9.194999 8.331424 7.694818 33 H 8.971376 10.023943 10.224403 9.401940 8.275175 34 H 5.160349 6.037534 5.860441 4.727903 3.549565 35 H 6.797830 8.060859 8.379135 7.515104 6.143216 36 H 2.914579 4.237209 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100728 8.731258 7.454509 6.457853 42 H 11.893296 12.903485 12.753142 11.555290 10.422626 43 H 10.977767 12.140535 12.261849 11.232144 9.968867 44 H 6.694142 7.868467 8.214046 7.466085 6.219111 45 H 5.285874 6.338293 6.570768 5.815835 4.650906 46 H 6.373846 7.347608 7.216194 6.058002 4.837745 47 H 6.757785 7.899573 8.039804 7.069643 5.768720 48 H 7.786299 8.873261 8.855652 7.735902 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768826 6.330420 6.324698 33 H 3.350749 4.241773 4.665109 4.385986 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235580 8.262397 9.532877 9.935545 9.105923 37 H 8.310925 9.147172 10.505865 11.120017 10.450233 38 H 10.030582 10.650330 12.032897 12.827341 12.325732 39 H 8.136491 8.216104 9.515001 10.625645 10.571201 40 H 5.880844 6.139348 7.486936 8.480726 8.301524 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615947 4.721684 5.487569 5.324600 47 H 3.997809 4.616201 5.527935 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335163 5.210197 0.000000 35 H 2.797453 7.017053 4.408721 3.506186 0.000000 36 H 7.756714 9.312481 8.044110 5.277442 5.197339 37 H 9.075168 9.309810 9.029000 5.700664 6.818901 38 H 10.973171 10.250805 10.820483 7.063415 8.932385 39 H 9.408835 8.362911 9.784374 4.992139 8.045139 40 H 7.096856 7.194280 7.758568 2.737961 5.590528 41 H 3.357738 5.078010 4.935926 3.150639 4.414765 42 H 3.376615 7.020076 5.159065 6.903257 5.942122 43 H 2.128750 7.008737 3.760243 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528478 2.456105 45 H 4.131931 4.666074 3.717797 2.380893 3.252348 46 H 4.351816 7.433069 6.367170 2.574654 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512794 48 H 3.200028 7.614893 5.754169 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278106 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757101 4.283378 4.941616 2.468956 0.000000 41 H 8.186647 8.843690 10.146958 7.394883 5.468631 42 H 10.990617 12.198400 13.898514 11.608704 9.502218 43 H 9.597982 11.071227 13.048307 11.517957 9.210507 44 H 5.527604 6.688004 8.667998 8.014698 5.811917 45 H 4.821170 5.458680 7.180097 6.351108 4.310344 46 H 5.805918 6.817168 8.371365 6.278926 3.955903 47 H 5.431195 6.953944 8.829556 7.477563 5.104178 48 H 6.719105 8.079161 9.864362 7.988274 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439966 6.187651 4.649092 4.322116 47 H 4.729275 6.819612 6.074925 4.773345 4.901182 48 H 3.322472 5.107261 4.707022 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675831795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277545557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000015 0.000014 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000012 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3537 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2533 471. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000108 0.000001331 -0.000000074 2 9 0.000001330 0.000001692 0.000000619 3 9 0.000000365 0.000000339 0.000000179 4 8 -0.000000095 -0.000000201 -0.000000061 5 7 0.000001486 -0.000000335 0.000000720 6 7 0.000001328 -0.000001046 0.000000615 7 7 0.000002449 -0.000000709 0.000001149 8 7 -0.000000519 0.000000195 -0.000000468 9 7 -0.000002431 -0.000003323 -0.000001151 10 6 0.000001886 -0.000001199 0.000000877 11 6 0.000002068 -0.000000038 0.000000984 12 6 0.000000972 0.000000233 0.000000433 13 6 0.000000318 0.000000404 0.000000153 14 6 -0.000000113 0.000001108 -0.000000030 15 6 -0.000000795 0.000001341 -0.000000355 16 6 -0.000000480 0.000000894 -0.000000218 17 6 -0.000000738 0.000000742 -0.000000329 18 6 -0.000000933 0.000000039 -0.000000212 19 6 -0.000002050 -0.000002841 -0.000000924 20 6 -0.000001105 -0.000000688 -0.000000473 21 6 -0.000001218 -0.000000899 -0.000000511 22 6 -0.000001560 -0.000001540 -0.000000711 23 6 -0.000001800 -0.000002062 -0.000000829 24 6 -0.000001706 -0.000001879 -0.000000829 25 6 -0.000001379 -0.000001156 -0.000000711 26 6 0.000000582 0.000000757 0.000000283 27 6 0.000000375 0.000000391 0.000000157 28 6 0.000000620 0.000000672 0.000000267 29 6 0.000001068 0.000001300 0.000000512 30 6 0.000001325 0.000001635 0.000000615 31 6 0.000001051 0.000001377 0.000000490 32 1 0.000001978 -0.000001859 0.000000944 33 1 0.000002239 0.000000541 0.000001058 34 1 -0.000000338 -0.000000328 -0.000000146 35 1 0.000000259 0.000001619 0.000000114 36 1 -0.000000659 0.000000747 -0.000000349 37 1 -0.000000949 -0.000000515 -0.000000461 38 1 -0.000001538 -0.000001730 -0.000000713 39 1 -0.000001949 -0.000002257 -0.000000927 40 1 -0.000001384 -0.000001016 -0.000000689 41 1 -0.000000006 -0.000000089 0.000000001 42 1 0.000001261 0.000001489 0.000000589 43 1 0.000001700 0.000002112 0.000000796 44 1 0.000001205 0.000000730 0.000000568 45 1 0.000000732 -0.000000126 0.000000370 46 1 -0.000001080 0.000000810 -0.000000521 47 1 -0.000001059 0.000001781 -0.000000510 48 1 -0.000000604 0.000001559 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000029 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 DE= -5.55D-11 DEPred=-2.97D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.56922169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.688287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900734 8.092279 6.695091 2 9 0 -1.721939 11.017718 3.033577 3 9 0 2.311668 9.208267 -0.085592 4 8 0 1.182230 8.320707 4.471586 5 7 0 1.081390 11.279525 4.988726 6 7 0 2.355808 11.068375 5.374949 7 7 0 2.181703 13.006221 4.224082 8 7 0 -0.474765 7.323558 6.509812 9 7 0 3.565069 4.010567 12.040689 10 6 0 2.971533 12.130607 4.894050 11 6 0 0.999582 12.431906 4.301577 12 6 0 0.044975 10.310216 5.235654 13 6 0 0.064274 9.133270 4.230943 14 6 0 -1.252585 8.310143 4.388833 15 6 0 -1.247093 7.079955 3.480819 16 6 0 -1.420932 7.886518 5.817138 17 6 0 -2.169450 7.369955 8.065334 18 6 0 -0.874240 7.027264 7.792966 19 6 0 2.814070 4.523596 11.322374 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192571 6.308582 10.084386 22 6 0 0.700479 5.696687 10.942106 23 6 0 1.887086 5.154661 10.438776 24 6 0 2.164396 5.234407 9.071838 25 6 0 1.261887 5.845976 8.221764 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217010 9.191700 1.985631 28 6 0 1.306602 9.651805 0.684944 29 6 0 0.400632 10.547855 0.149011 30 6 0 -0.631535 11.001410 0.958250 31 6 0 -0.717789 10.539235 2.255863 32 1 0 4.028157 12.282138 5.038540 33 1 0 0.071182 12.800429 3.897916 34 1 0 1.026351 7.880748 5.322887 35 1 0 -2.084117 8.960754 4.117930 36 1 0 -2.727443 7.222443 8.973517 37 1 0 -1.096434 6.741383 10.489461 38 1 0 0.491410 5.641112 12.000456 39 1 0 3.081927 4.815743 8.684660 40 1 0 1.469430 5.903033 7.163676 41 1 0 1.944180 8.496013 2.372368 42 1 0 0.507743 10.883003 -0.871664 43 1 0 -1.364378 11.708322 0.598535 44 1 0 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6.230973 9.481424 5.005268 5.942913 18 C 2.538949 6.268500 8.773737 4.115049 5.456187 19 C 8.173508 11.465302 12.342619 8.000891 9.421245 20 C 3.976222 7.543759 9.507661 4.791884 6.230381 21 C 4.690740 8.615615 10.867742 6.119007 7.231804 22 C 6.061744 9.834953 11.684915 6.998943 8.170428 23 C 6.750408 10.111255 11.286023 6.791762 8.238091 24 C 6.282667 9.220134 9.983575 5.626031 7.374832 25 C 4.970315 7.909957 9.023259 4.493827 6.325233 26 C 5.199215 2.365593 3.614185 2.346011 2.877621 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606814 29 C 7.731755 3.612035 2.345548 4.925011 4.941823 30 C 6.820825 2.344404 3.601030 4.776969 4.388188 31 C 5.519020 1.357241 4.053578 3.666246 3.354641 32 H 8.264902 6.219505 6.217053 4.910568 3.113062 33 H 6.230823 2.672158 5.813067 4.650960 2.126861 34 H 4.165295 4.757585 5.715417 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347200 4.019381 36 H 2.444969 7.120255 10.554790 6.062929 6.844390 37 H 4.413351 8.617918 11.381231 6.625813 7.456254 38 H 6.757349 10.686989 12.732262 8.021306 9.016880 39 H 7.105372 9.668317 9.838947 5.800312 7.709899 40 H 4.910265 7.307705 8.011605 3.629736 5.812714 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901735 43 H 7.252871 2.556210 4.497958 5.741225 5.043751 44 H 3.699636 2.319879 6.397017 3.345311 2.052568 45 H 3.617308 3.891601 6.706827 2.576926 2.053897 46 H 4.227857 4.804230 5.416278 2.555832 5.204300 47 H 3.541549 4.577815 6.406879 3.897638 5.934005 48 H 4.647236 3.726992 4.682562 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676380 0.000000 9 N 9.782998 11.997285 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833365 0.000000 11 C 2.202429 1.316532 5.757188 11.721542 2.080961 12 C 2.436013 3.585712 3.288424 9.918929 3.463417 13 C 3.210064 4.413990 2.959538 9.974457 4.227990 14 C 4.647663 5.820192 2.465138 10.012345 5.717899 15 C 5.698782 6.886924 3.135383 10.288315 6.730759 16 C 4.958176 6.459735 1.300751 8.866555 6.177227 17 C 6.433851 8.090443 2.300817 7.744265 7.690940 18 C 5.710569 7.604187 1.376174 6.844785 7.016965 19 C 8.855281 11.078835 6.466606 1.158954 9.960661 20 C 6.186062 8.270710 2.455429 5.378700 7.481500 21 C 7.164402 9.210793 3.726579 4.819529 8.417073 22 C 7.911282 10.037687 4.865505 3.500823 9.117675 23 C 7.799620 10.017796 5.071412 2.586639 8.976851 24 C 6.909328 9.159811 4.230095 3.503391 8.103268 25 C 6.047684 8.252069 2.851315 4.822609 7.313902 26 C 3.657749 4.167875 4.416631 11.330321 4.285458 27 C 4.038100 4.526795 5.178829 11.552563 4.491595 28 C 5.010355 4.954131 6.520973 12.879332 5.160720 29 C 5.603935 5.081533 7.184859 13.934196 5.624058 30 C 5.332535 4.753865 6.661157 13.758773 5.454145 31 C 4.410860 4.285669 5.338138 12.518354 4.806620 32 H 2.093596 2.144069 6.857730 10.847278 1.077169 33 H 3.225081 2.145468 6.092304 12.480932 3.138945 34 H 3.454147 5.367745 1.993139 8.157956 4.693499 35 H 5.072977 5.879992 3.315346 10.917315 6.017469 36 H 7.319858 8.950360 3.339854 7.701909 8.556311 37 H 7.536516 9.447188 4.069768 5.620789 8.769305 38 H 8.765187 10.843151 5.823341 3.479609 9.938087 39 H 7.111740 9.369691 4.865096 3.484920 8.239427 40 H 5.537686 7.720352 2.495060 5.635458 6.796337 41 H 3.975170 4.881315 4.934003 10.780674 4.541433 42 H 6.516892 5.768607 8.253554 14.943443 6.392983 43 H 6.087976 5.234866 7.413552 14.645059 6.117998 44 H 3.279277 3.905402 3.766905 10.645109 4.105479 45 H 2.600897 4.193050 2.688214 8.939074 3.801600 46 H 5.621114 7.058342 2.928430 9.534959 6.702692 47 H 6.657405 7.844356 3.442940 10.479402 7.722572 48 H 5.897776 6.796856 4.135524 11.231580 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059177 4.642834 4.775077 3.904005 4.685362 18 C 6.701579 4.261757 4.243121 3.657464 4.328556 19 C 10.729648 8.843135 8.893755 8.885360 9.193368 20 C 7.539969 5.241856 5.256239 4.914150 5.440383 21 C 8.506303 6.291240 6.504431 6.129372 6.731576 22 C 9.463047 7.367356 7.566675 7.320520 7.834365 23 C 9.560920 7.552854 7.595339 7.511087 7.870388 24 C 8.712989 6.706123 6.560938 6.562504 6.804689 25 C 7.668843 5.507011 5.307281 5.204427 5.504021 26 C 3.275492 2.526999 1.516899 2.515761 3.005633 27 C 3.988712 3.631446 2.524607 3.556884 3.573075 28 C 4.572009 4.768037 3.792937 4.697690 4.577411 29 C 4.599151 5.104596 4.333169 5.071151 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703199 31 C 3.273609 3.084382 2.547411 3.131200 3.707735 32 H 3.120547 4.448941 5.126398 6.639662 7.570830 33 H 1.077347 2.826905 3.682256 4.707019 5.885206 34 H 4.664422 2.621645 1.920090 2.500078 3.033650 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928193 5.585004 5.825543 4.937371 5.690472 37 H 8.664020 6.453051 6.799810 6.301037 7.018432 38 H 10.278418 8.231791 8.528948 8.252397 8.813449 39 H 9.030699 7.162957 6.898033 7.032280 7.137719 40 H 7.144127 5.016931 4.583646 4.572013 4.725259 41 H 4.483901 3.885450 2.719273 3.784176 3.663074 42 H 5.422493 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044189 4.676144 5.091804 5.453723 44 H 2.650112 1.086790 2.180973 2.666815 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166499 4.169161 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276214 6.743219 27 C 4.831427 7.193724 6.540891 10.560141 7.378069 28 C 6.074134 8.471124 7.884686 11.904869 8.754093 29 C 6.521386 8.909127 8.511751 12.921317 9.526841 30 C 5.825332 8.127933 7.909872 12.698399 9.050877 31 C 4.495998 6.775073 6.558805 11.439561 7.717105 32 H 7.044166 8.467666 7.696367 10.057612 7.993655 33 H 5.482366 7.202629 7.028134 11.452161 8.019002 34 H 2.496701 4.242059 3.231404 7.103538 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674451 4.583195 2.142991 41 H 4.854061 7.113355 6.283597 9.830535 6.939753 42 H 7.578838 9.968892 9.583966 13.944740 10.595663 43 H 6.468632 8.673099 8.597230 13.567625 9.808979 44 H 3.048896 4.665122 4.601955 9.545434 5.747021 45 H 2.623884 3.921987 3.447472 7.860566 4.309532 46 H 2.745582 4.788895 4.146491 8.476593 5.019935 47 H 2.700003 4.528832 4.396399 9.376476 5.559558 48 H 3.427346 5.714991 5.377460 10.154025 6.477999 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055349 9.014337 7.910047 6.698277 27 C 8.711436 9.628103 9.391611 8.171416 7.077093 28 C 10.088318 11.009983 10.756324 9.517836 8.443341 29 C 10.818271 11.837003 11.712189 10.533776 9.381832 30 C 10.271400 11.383836 11.419646 10.339529 9.106162 31 C 8.914036 10.045525 10.136029 9.105257 7.844602 32 H 8.885858 9.449534 9.194981 8.331363 7.694761 33 H 8.971401 10.023960 10.224389 9.401899 8.275135 34 H 5.160363 6.037544 5.860438 4.727885 3.549544 35 H 6.797834 8.060861 8.379134 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296130 9.100738 8.731256 7.454493 6.457837 42 H 11.893308 12.903495 12.753139 11.555274 10.422611 43 H 10.977781 12.140545 12.261845 11.232127 9.968851 44 H 6.694164 7.868481 8.214036 7.466054 6.219080 45 H 5.285899 6.338309 6.570756 5.815797 4.650866 46 H 6.373848 7.347614 7.216209 6.058025 4.837769 47 H 6.757775 7.899568 8.039814 7.069667 5.768744 48 H 7.786301 8.873265 8.855663 7.735918 6.465837 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768823 6.330416 6.324695 33 H 3.350753 4.241778 4.665114 4.385991 3.517374 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235585 8.262399 9.532879 9.935549 9.105928 37 H 8.310952 9.147197 10.505889 11.120043 10.450261 38 H 10.030599 10.650347 12.032914 12.827358 12.325750 39 H 8.136462 8.216076 9.514974 10.625618 10.571172 40 H 5.880810 6.139315 7.486907 8.480697 8.301494 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359566 3.615941 4.721678 5.487563 5.324595 47 H 3.997809 4.616200 5.527935 5.915379 5.449042 48 H 2.664453 3.042317 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903759 4.150578 0.000000 34 H 4.417716 5.335160 5.210197 0.000000 35 H 2.797454 7.017052 4.408722 3.506187 0.000000 36 H 7.756720 9.312502 8.044126 5.277446 5.197338 37 H 9.075197 9.309884 9.029055 5.700689 6.818910 38 H 10.973189 10.250858 10.820516 7.063431 8.932389 39 H 9.408806 8.362811 9.784310 4.992110 8.045132 40 H 7.096824 7.194183 7.758502 2.737915 5.590520 41 H 3.357738 5.078009 4.935931 3.150639 4.414765 42 H 3.376615 7.020072 5.159070 6.903257 5.942123 43 H 2.128750 7.008734 3.760246 6.533407 4.522532 44 H 2.962870 5.150192 2.558230 3.528476 2.456104 45 H 4.131931 4.666075 3.717796 2.380891 3.252347 46 H 4.351812 7.433066 6.367170 2.574659 3.053682 47 H 4.501208 8.585470 6.689746 3.864963 2.512795 48 H 3.200026 7.614894 5.754171 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843713 10.146974 7.394855 5.468598 42 H 10.990620 12.198425 13.898531 11.608678 9.502191 43 H 9.597988 11.071255 13.048325 11.517929 9.210478 44 H 5.527619 6.688049 8.668024 8.014651 5.811864 45 H 4.821187 5.458734 7.180127 6.351050 4.310274 46 H 5.805914 6.817164 8.371367 6.278956 3.955938 47 H 5.431181 6.953922 8.829543 7.477597 5.104219 48 H 6.719098 8.079158 9.864364 7.988296 5.618674 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380058 6.439960 6.187646 4.649092 4.322118 47 H 4.729274 6.819612 6.074927 4.773345 4.901183 48 H 3.322475 5.107259 4.707020 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675554034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277267813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2213 206. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000273 0.000001462 -0.000000149 2 9 0.000001339 0.000001673 0.000000624 3 9 0.000000397 0.000000330 0.000000157 4 8 -0.000000131 -0.000000233 -0.000000048 5 7 0.000001417 -0.000000103 0.000000608 6 7 0.000001471 -0.000001125 0.000000702 7 7 0.000002197 -0.000000676 0.000001088 8 7 -0.000000648 0.000000132 -0.000000123 9 7 -0.000002357 -0.000003381 -0.000001082 10 6 0.000001947 -0.000001328 0.000000948 11 6 0.000002052 -0.000000026 0.000000935 12 6 0.000000882 0.000000123 0.000000447 13 6 0.000000381 0.000000540 0.000000154 14 6 -0.000000103 0.000001074 -0.000000081 15 6 -0.000000726 0.000001330 -0.000000371 16 6 -0.000000359 0.000000841 -0.000000171 17 6 -0.000000459 0.000000636 -0.000000319 18 6 -0.000000754 0.000000027 -0.000000389 19 6 -0.000002188 -0.000002762 -0.000001045 20 6 -0.000001164 -0.000000634 -0.000000625 21 6 -0.000001155 -0.000000864 -0.000000612 22 6 -0.000001416 -0.000001589 -0.000000684 23 6 -0.000001848 -0.000002017 -0.000000881 24 6 -0.000001794 -0.000001868 -0.000000822 25 6 -0.000001442 -0.000001204 -0.000000600 26 6 0.000000586 0.000000749 0.000000254 27 6 0.000000342 0.000000418 0.000000164 28 6 0.000000560 0.000000692 0.000000320 29 6 0.000001089 0.000001283 0.000000502 30 6 0.000001325 0.000001628 0.000000620 31 6 0.000001094 0.000001327 0.000000530 32 1 0.000002019 -0.000001848 0.000000955 33 1 0.000002337 0.000000501 0.000001101 34 1 -0.000000356 -0.000000313 -0.000000161 35 1 0.000000226 0.000001635 0.000000097 36 1 -0.000000710 0.000000730 -0.000000299 37 1 -0.000000967 -0.000000467 -0.000000440 38 1 -0.000001529 -0.000001703 -0.000000731 39 1 -0.000001997 -0.000002267 -0.000000909 40 1 -0.000001407 -0.000001042 -0.000000631 41 1 -0.000000013 -0.000000074 -0.000000013 42 1 0.000001258 0.000001490 0.000000591 43 1 0.000001689 0.000002117 0.000000790 44 1 0.000001248 0.000000721 0.000000573 45 1 0.000000736 -0.000000098 0.000000335 46 1 -0.000001112 0.000000824 -0.000000522 47 1 -0.000001088 0.000001778 -0.000000506 48 1 -0.000000598 0.000001560 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000036 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= 4.77D-11 DEPred=-9.69D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.29751723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 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-0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.281887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092291 6.695092 2 9 0 -1.721947 11.017705 3.033573 3 9 0 2.311684 9.208286 -0.085585 4 8 0 1.182236 8.320715 4.471589 5 7 0 1.081375 11.279533 4.988729 6 7 0 2.355794 11.068392 5.374954 7 7 0 2.181677 13.006238 4.224086 8 7 0 -0.474761 7.323550 6.509808 9 7 0 3.565055 4.010539 12.040686 10 6 0 2.971512 12.130629 4.894056 11 6 0 0.999559 12.431914 4.301579 12 6 0 0.044967 10.310216 5.235654 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252578 8.310136 4.388829 15 6 0 -1.247075 7.079946 3.480818 16 6 0 -1.420927 7.886514 5.817135 17 6 0 -2.169440 7.369968 8.065336 18 6 0 -0.874234 7.027266 7.792965 19 6 0 2.814060 4.523574 11.322372 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192542 6.308634 10.084392 22 6 0 0.700504 5.696732 10.942113 23 6 0 1.887080 5.154646 10.438774 24 6 0 2.164365 5.234341 9.071828 25 6 0 1.261861 5.845917 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217020 9.191710 1.985634 28 6 0 1.306612 9.651816 0.684947 29 6 0 0.400636 10.547860 0.149013 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539230 2.255861 32 1 0 4.028135 12.282168 5.038548 33 1 0 0.071158 12.800430 3.897917 34 1 0 1.026357 7.880753 5.322889 35 1 0 -2.084113 8.960740 4.117922 36 1 0 -2.727431 7.222461 8.973522 37 1 0 -1.096379 6.741483 10.489473 38 1 0 0.491456 5.641198 12.000469 39 1 0 3.081872 4.815631 8.684643 40 1 0 1.469382 5.902935 7.163660 41 1 0 1.944194 8.496028 2.372373 42 1 0 0.507748 10.883009 -0.871662 43 1 0 -1.364384 11.708313 0.598532 44 1 0 -0.909882 10.827891 5.198373 45 1 0 0.190827 9.913830 6.237838 46 1 0 -0.389453 6.452568 3.715213 47 1 0 -2.156663 6.498615 3.621124 48 1 0 -1.184042 7.378476 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832627 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778208 0.000000 5 N 5.378410 3.427799 5.617151 3.005364 0.000000 6 N 6.183116 4.702404 5.768832 3.121384 1.348293 7 N 7.488894 4.539809 5.745834 4.797319 2.185601 8 N 2.551585 5.223644 7.403764 2.809682 4.514980 9 N 9.329650 12.576997 13.252697 9.030319 10.427705 10 C 7.350854 5.169966 5.811393 4.230300 2.075077 11 C 6.306618 3.318798 5.600059 4.118766 1.344191 12 C 3.965633 2.910616 5.887941 2.415635 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753792 3.991425 5.469354 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296551 17 C 1.712920 6.230962 9.481425 5.005265 5.942896 18 C 2.538949 6.268495 8.773738 4.115048 5.456182 19 C 8.173506 11.465308 12.342625 8.000897 9.421264 20 C 3.976222 7.543757 9.507663 4.791884 6.230384 21 C 4.690739 8.615595 10.867731 6.118990 7.231770 22 C 6.061743 9.834939 11.684907 6.998931 8.170405 23 C 6.750406 10.111258 11.286028 6.791766 8.238106 24 C 6.282664 9.220154 9.983594 5.626053 7.374883 25 C 4.970312 7.909976 9.023278 4.493852 6.325284 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015714 4.606813 29 C 7.731749 3.612035 2.345549 4.925012 4.941822 30 C 6.820816 2.344404 3.601030 4.776970 4.388187 31 C 5.519010 1.357241 4.053578 3.666246 3.354640 32 H 8.264883 6.219504 6.217049 4.910570 3.113062 33 H 6.230797 2.672157 5.813066 4.650961 2.126861 34 H 4.165291 4.757585 5.715418 0.970864 3.415611 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120244 10.554791 6.062925 6.844371 37 H 4.413351 8.617880 11.381207 6.625782 7.456185 38 H 6.757349 10.686965 12.732245 8.021286 9.016836 39 H 7.105369 9.668350 9.838980 5.800349 7.709980 40 H 4.910261 7.307740 8.011640 3.629787 5.812803 41 H 6.505546 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901734 43 H 7.252861 2.556210 4.497958 5.741225 5.043750 44 H 3.699611 2.319879 6.397017 3.345311 2.052568 45 H 3.617287 3.891601 6.706826 2.576926 2.053897 46 H 4.227866 4.804232 5.416289 2.555833 5.204302 47 H 3.541569 4.577812 6.406882 3.897639 5.934004 48 H 4.647248 3.726995 4.682562 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783026 11.997315 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833397 0.000000 11 C 2.202429 1.316532 5.757193 11.721565 2.080961 12 C 2.436013 3.585712 3.288428 9.918942 3.463417 13 C 3.210064 4.413990 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135377 10.288303 6.730759 16 C 4.958175 6.459732 1.300751 8.866554 6.177225 17 C 6.433836 8.090424 2.300817 7.744262 7.690924 18 C 5.710566 7.604182 1.376174 6.844784 7.016962 19 C 8.855306 11.078861 6.466605 1.158954 9.960689 20 C 6.186067 8.270714 2.455428 5.378699 7.481505 21 C 7.164366 9.210755 3.726574 4.819529 8.417034 22 C 7.911257 10.037661 4.865502 3.500823 9.117648 23 C 7.799639 10.017815 5.071412 2.586639 8.976872 24 C 6.909390 9.159873 4.230098 3.503390 8.103336 25 C 6.047745 8.252128 2.851319 4.822609 7.313966 26 C 3.657748 4.167874 4.416633 11.330328 4.285457 27 C 4.038098 4.526793 5.178831 11.552570 4.491593 28 C 5.010352 4.954128 6.520975 12.879339 5.160717 29 C 5.603932 5.081530 7.184860 13.934203 5.624055 30 C 5.332533 4.753863 6.661157 13.758780 5.454143 31 C 4.410859 4.285668 5.338138 12.518361 4.806618 32 H 2.093596 2.144069 6.857738 10.847314 1.077169 33 H 3.225082 2.145468 6.092308 12.480953 3.138945 34 H 3.454151 5.367749 1.993140 8.157962 4.693504 35 H 5.072978 5.879990 3.315347 10.917316 6.017468 36 H 7.319840 8.950338 3.339854 7.701904 8.556291 37 H 7.536442 9.447109 4.069760 5.620791 8.769226 38 H 8.765139 10.843099 5.823336 3.479608 9.938034 39 H 7.111839 9.369790 4.865101 3.484919 8.239535 40 H 5.537792 7.720451 2.495068 5.635459 6.796445 41 H 3.975168 4.881314 4.934006 10.780681 4.541430 42 H 6.516890 5.768604 8.253555 14.943450 6.392980 43 H 6.087974 5.234864 7.413552 14.645066 6.117995 44 H 3.279277 3.905402 3.766908 10.645120 4.105479 45 H 2.600897 4.193050 2.688220 8.939089 3.801600 46 H 5.621117 7.058345 2.928420 9.534943 6.702696 47 H 6.657406 7.844355 3.442936 10.479390 7.722572 48 H 5.897774 6.796855 4.135518 11.231567 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642818 4.775071 3.904006 4.685369 18 C 6.701574 4.261752 4.243119 3.657464 4.328555 19 C 10.729668 8.843147 8.893760 8.885360 9.193357 20 C 7.539971 5.241857 5.256239 4.914149 5.440378 21 C 8.506268 6.291211 6.504414 6.129366 6.731579 22 C 9.463022 7.367336 7.566663 7.320515 7.834364 23 C 9.560935 7.552863 7.595343 7.511086 7.870378 24 C 8.713041 6.706160 6.560959 6.562507 6.804672 25 C 7.668894 5.507050 5.307304 5.204431 5.504004 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988711 3.631445 2.524608 3.556885 3.573078 28 C 4.572007 4.768036 3.792937 4.697691 4.577415 29 C 4.599150 5.104596 4.333169 5.071151 5.083533 30 C 3.985559 4.385384 3.832051 4.404260 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120548 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682256 4.707017 5.885206 34 H 4.664425 2.621647 1.920090 2.500077 3.033646 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928171 5.584987 5.825537 4.937372 5.690480 37 H 8.663947 6.452995 6.799777 6.301026 7.018440 38 H 10.278371 8.231756 8.528927 8.252391 8.813452 39 H 9.030783 7.163015 6.898068 7.032286 7.137696 40 H 7.144214 5.017000 4.583690 4.572020 4.725232 41 H 4.483901 3.885450 2.719273 3.784178 3.663077 42 H 5.422491 6.151550 5.412470 6.114834 6.040429 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207092 46 H 6.166502 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276220 6.743219 27 C 4.831428 7.193722 6.540891 10.560147 7.378071 28 C 6.074134 8.471122 7.884685 11.904876 8.754094 29 C 6.521385 8.909123 8.511750 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698405 9.050877 31 C 4.495995 6.775065 6.558802 11.439567 7.717104 32 H 7.044164 8.467650 7.696365 10.057644 7.993662 33 H 5.482361 7.202609 7.028128 11.452178 8.019003 34 H 2.496700 4.242056 3.231402 7.103543 3.825671 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821532 2.724498 2.720694 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619221 2.667327 3.396753 40 H 3.755210 4.025697 2.674450 4.583196 2.142991 41 H 4.854063 7.113355 6.283599 9.830541 6.939755 42 H 7.578837 9.968888 9.583965 13.944746 10.595664 43 H 6.468629 8.673091 8.597226 13.567631 9.808978 44 H 3.048890 4.665104 4.601948 9.545444 5.747020 45 H 2.623881 3.921969 3.447467 7.860579 4.309533 46 H 2.745580 4.788898 4.146486 8.476578 5.019926 47 H 2.700006 4.528846 4.396402 9.376465 5.559556 48 H 3.427346 5.714998 5.377458 10.154013 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012770 9.055337 9.014341 7.910068 6.698299 27 C 8.711422 9.628093 9.391615 8.171436 7.077114 28 C 10.088305 11.009973 10.756329 9.517856 8.443360 29 C 10.818256 11.836992 11.712193 10.533796 9.381851 30 C 10.271384 11.383824 11.419649 10.339549 9.106181 31 C 8.914019 10.045512 10.136033 9.105277 7.844622 32 H 8.885819 9.449507 9.195005 8.331437 7.694830 33 H 8.971367 10.023936 10.224402 9.401945 8.275179 34 H 5.160348 6.037533 5.860442 4.727906 3.549569 35 H 6.797829 8.060858 8.379135 7.515105 6.143216 36 H 2.914580 4.237209 5.264650 5.281283 4.286546 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100729 8.731261 7.454514 6.457858 42 H 11.893294 12.903484 12.753143 11.555294 10.422630 43 H 10.977763 12.140532 12.261848 11.232146 9.968870 44 H 6.694135 7.868461 8.214043 7.466086 6.219113 45 H 5.285867 6.338288 6.570766 5.815838 4.650909 46 H 6.373847 7.347610 7.216195 6.058001 4.837745 47 H 6.757788 7.899576 8.039805 7.069643 5.768719 48 H 7.786300 8.873262 8.855653 7.735901 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174320 5.768819 6.330413 6.324692 33 H 3.350753 4.241778 4.665114 4.385990 3.517373 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235580 8.262397 9.532877 9.935545 9.105922 37 H 8.310920 9.147169 10.505862 11.120013 10.450228 38 H 10.030579 10.650329 12.032896 12.827338 12.325728 39 H 8.136497 8.216110 9.515008 10.625651 10.571206 40 H 5.880850 6.139355 7.486943 8.480732 8.301529 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669940 6.125341 5.452813 46 H 3.359572 3.615950 4.721688 5.487572 5.324602 47 H 3.997809 4.616202 5.527936 5.915380 5.449041 48 H 2.664453 3.042316 3.799658 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771047 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335164 5.210199 0.000000 35 H 2.797452 7.017051 4.408720 3.506187 0.000000 36 H 7.756712 9.312482 8.044104 5.277442 5.197339 37 H 9.075162 9.309802 9.028986 5.700661 6.818899 38 H 10.973167 10.250802 10.820472 7.063413 8.932384 39 H 9.408839 8.362930 9.784383 4.992144 8.045140 40 H 7.096861 7.194298 7.758578 2.737968 5.590529 41 H 3.357738 5.078007 4.935931 3.150640 4.414765 42 H 3.376615 7.020068 5.159069 6.903257 5.942121 43 H 2.128750 7.008731 3.760245 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252349 46 H 4.351818 7.433070 6.367173 2.574655 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200028 7.614891 5.754171 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278108 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294782 4.942074 4.287950 0.000000 40 H 4.757099 4.283378 4.941617 2.468956 0.000000 41 H 8.186649 8.843688 10.146957 7.394890 5.468638 42 H 10.990616 12.198395 13.898511 11.608711 9.502224 43 H 9.597980 11.071221 13.048302 11.517962 9.210512 44 H 5.527600 6.687993 8.667990 8.014702 5.811922 45 H 4.821168 5.458671 7.180090 6.351113 4.310351 46 H 5.805918 6.817170 8.371367 6.278925 3.955900 47 H 5.431197 6.953949 8.829560 7.477561 5.104175 48 H 6.719106 8.079162 9.864364 7.988273 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380067 6.439969 6.187652 4.649092 4.322117 47 H 4.729277 6.819613 6.074925 4.773343 4.901183 48 H 3.322472 5.107262 4.707023 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676471915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278185657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000020 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2368 86. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000290 0.000001386 -0.000000101 2 9 0.000001303 0.000001722 0.000000616 3 9 0.000000342 0.000000345 0.000000193 4 8 -0.000000084 -0.000000180 -0.000000042 5 7 0.000001472 -0.000000459 0.000000776 6 7 0.000001215 -0.000000967 0.000000580 7 7 0.000002561 -0.000000646 0.000001146 8 7 -0.000000700 0.000000171 -0.000000385 9 7 -0.000002430 -0.000003345 -0.000001149 10 6 0.000001883 -0.000001182 0.000000858 11 6 0.000002113 -0.000000134 0.000001026 12 6 0.000001017 0.000000302 0.000000451 13 6 0.000000263 0.000000376 0.000000150 14 6 -0.000000110 0.000001146 -0.000000061 15 6 -0.000000787 0.000001333 -0.000000355 16 6 -0.000000206 0.000000791 -0.000000057 17 6 -0.000000709 0.000000694 -0.000000236 18 6 -0.000000726 0.000000112 -0.000000520 19 6 -0.000002115 -0.000002753 -0.000000988 20 6 -0.000001119 -0.000000709 -0.000000478 21 6 -0.000001198 -0.000000877 -0.000000533 22 6 -0.000001573 -0.000001554 -0.000000717 23 6 -0.000001721 -0.000002126 -0.000000791 24 6 -0.000001729 -0.000001860 -0.000000820 25 6 -0.000001438 -0.000001150 -0.000000725 26 6 0.000000614 0.000000724 0.000000302 27 6 0.000000363 0.000000382 0.000000191 28 6 0.000000657 0.000000662 0.000000237 29 6 0.000001078 0.000001294 0.000000506 30 6 0.000001303 0.000001649 0.000000621 31 6 0.000001068 0.000001381 0.000000475 32 1 0.000001967 -0.000001857 0.000000933 33 1 0.000002203 0.000000561 0.000001033 34 1 -0.000000322 -0.000000352 -0.000000169 35 1 0.000000225 0.000001605 0.000000107 36 1 -0.000000706 0.000000758 -0.000000337 37 1 -0.000000939 -0.000000525 -0.000000448 38 1 -0.000001546 -0.000001726 -0.000000705 39 1 -0.000001947 -0.000002254 -0.000000930 40 1 -0.000001382 -0.000001014 -0.000000633 41 1 -0.000000010 -0.000000086 0.000000003 42 1 0.000001261 0.000001489 0.000000585 43 1 0.000001697 0.000002114 0.000000792 44 1 0.000001201 0.000000728 0.000000578 45 1 0.000000731 -0.000000133 0.000000337 46 1 -0.000001086 0.000000824 -0.000000514 47 1 -0.000001057 0.000001780 -0.000000510 48 1 -0.000000607 0.000001560 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000033 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= -5.91D-12 DEPred=-1.28D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.87204827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20418 0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 0.00000 0.00000 -0.00000 -0.00000 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 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D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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=-1.037005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900732 8.092282 6.695092 2 9 0 -1.721941 11.017716 3.033575 3 9 0 2.311670 9.208267 -0.085590 4 8 0 1.182230 8.320710 4.471587 5 7 0 1.081388 11.279527 4.988727 6 7 0 2.355805 11.068380 5.374954 7 7 0 2.181702 13.006223 4.224081 8 7 0 -0.474765 7.323558 6.509812 9 7 0 3.565067 4.010560 12.040687 10 6 0 2.971530 12.130611 4.894054 11 6 0 0.999580 12.431907 4.301575 12 6 0 0.044973 10.310218 5.235654 13 6 0 0.064274 9.133271 4.230944 14 6 0 -1.252585 8.310143 4.388833 15 6 0 -1.247091 7.079954 3.480820 16 6 0 -1.420932 7.886519 5.817138 17 6 0 -2.169448 7.369958 8.065335 18 6 0 -0.874239 7.027265 7.792966 19 6 0 2.814069 4.523591 11.322372 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192568 6.308587 10.084386 22 6 0 0.700482 5.696691 10.942106 23 6 0 1.887086 5.154657 10.438775 24 6 0 2.164393 5.234400 9.071836 25 6 0 1.261885 5.845969 8.221763 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217011 9.191701 1.985632 28 6 0 1.306603 9.651805 0.684944 29 6 0 0.400632 10.547854 0.149011 30 6 0 -0.631536 11.001408 0.958249 31 6 0 -0.717789 10.539233 2.255862 32 1 0 4.028154 12.282143 5.038547 33 1 0 0.071182 12.800428 3.897910 34 1 0 1.026352 7.880751 5.322888 35 1 0 -2.084117 8.960752 4.117929 36 1 0 -2.727441 7.222447 8.973519 37 1 0 -1.096427 6.741393 10.489463 38 1 0 0.491415 5.641119 12.000457 39 1 0 3.081921 4.815730 8.684657 40 1 0 1.469425 5.903024 7.163674 41 1 0 1.944182 8.496015 2.372370 42 1 0 0.507743 10.883000 -0.871665 43 1 0 -1.364380 11.708318 0.598533 44 1 0 -0.909872 10.827899 5.198373 45 1 0 0.190831 9.913832 6.237838 46 1 0 -0.389468 6.452575 3.715209 47 1 0 -2.156679 6.498626 3.621131 48 1 0 -1.184064 7.378486 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832641 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378428 3.427800 5.617153 3.005361 0.000000 6 N 6.183130 4.702407 5.768839 3.121383 1.348293 7 N 7.488915 4.539812 5.745836 4.797315 2.185601 8 N 2.551584 5.223646 7.403761 2.809680 4.514975 9 N 9.329651 12.576993 13.252689 9.030314 10.427688 10 C 7.350871 5.169970 5.811399 4.230297 2.075077 11 C 6.306640 3.318801 5.600058 4.118762 1.344191 12 C 3.965650 2.910616 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753782 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296553 17 C 1.712920 6.230972 9.481424 5.005267 5.942910 18 C 2.538949 6.268501 8.773736 4.115048 5.456186 19 C 8.173508 11.465305 12.342618 8.000892 9.421249 20 C 3.976222 7.543760 9.507660 4.791884 6.230382 21 C 4.690739 8.615615 10.867740 6.119005 7.231801 22 C 6.061743 9.834954 11.684913 6.998941 8.170427 23 C 6.750407 10.111257 11.286022 6.791763 8.238095 24 C 6.282666 9.220138 9.983575 5.626033 7.374839 25 C 4.970314 7.909960 9.023260 4.493829 6.325239 26 C 5.199214 2.365593 3.614185 2.346010 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606815 29 C 7.731754 3.612035 2.345548 4.925011 4.941824 30 C 6.820824 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264898 6.219508 6.217058 4.910567 3.113062 33 H 6.230822 2.672158 5.813062 4.650957 2.126861 34 H 4.165294 4.757585 5.715417 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120255 10.554790 6.062928 6.844387 37 H 4.413351 8.617916 11.381228 6.625809 7.456248 38 H 6.757349 10.686988 12.732259 8.021304 9.016877 39 H 7.105371 9.668322 9.838948 5.800316 7.709909 40 H 4.910264 7.307709 8.011607 3.629741 5.812724 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901736 43 H 7.252871 2.556210 4.497958 5.741225 5.043753 44 H 3.699633 2.319879 6.397016 3.345311 2.052568 45 H 3.617303 3.891601 6.706827 2.576926 2.053897 46 H 4.227859 4.804230 5.416278 2.555832 5.204300 47 H 3.541552 4.577815 6.406878 3.897638 5.934004 48 H 4.647238 3.726992 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676381 0.000000 9 N 9.783002 11.997290 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833368 0.000000 11 C 2.202429 1.316532 5.757190 11.721547 2.080961 12 C 2.436013 3.585712 3.288426 9.918933 3.463417 13 C 3.210065 4.413989 2.959538 9.974458 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886923 3.135382 10.288312 6.730759 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433847 8.090440 2.300817 7.744264 7.690936 18 C 5.710567 7.604187 1.376174 6.844785 7.016963 19 C 8.855284 11.078839 6.466605 1.158954 9.960664 20 C 6.186061 8.270711 2.455428 5.378700 7.481499 21 C 7.164397 9.210790 3.726578 4.819529 8.417068 22 C 7.911278 10.037686 4.865505 3.500823 9.117671 23 C 7.799621 10.017799 5.071412 2.586639 8.976853 24 C 6.909334 9.159818 4.230095 3.503390 8.103275 25 C 6.047690 8.252076 2.851315 4.822609 7.313908 26 C 3.657752 4.167875 4.416632 11.330322 4.285460 27 C 4.038103 4.526793 5.178829 11.552563 4.491597 28 C 5.010359 4.954130 6.520973 12.879332 5.160723 29 C 5.603939 5.081534 7.184859 13.934196 5.624062 30 C 5.332539 4.753867 6.661157 13.758774 5.454149 31 C 4.410863 4.285671 5.338138 12.518356 4.806622 32 H 2.093596 2.144069 6.857730 10.847280 1.077169 33 H 3.225081 2.145468 6.092306 12.480938 3.138945 34 H 3.454148 5.367744 1.993138 8.157957 4.693499 35 H 5.072978 5.879992 3.315346 10.917315 6.017469 36 H 7.319853 8.950358 3.339854 7.701908 8.556306 37 H 7.536506 9.447181 4.069767 5.620790 8.769296 38 H 8.765181 10.843148 5.823340 3.479609 9.938081 39 H 7.111751 9.369701 4.865097 3.484920 8.239438 40 H 5.537697 7.720361 2.495061 5.635458 6.796347 41 H 3.975173 4.881313 4.934003 10.780674 4.541433 42 H 6.516897 5.768608 8.253554 14.943443 6.392987 43 H 6.087979 5.234869 7.413552 14.645061 6.118002 44 H 3.279277 3.905403 3.766908 10.645114 4.105479 45 H 2.600896 4.193050 2.688216 8.939079 3.801599 46 H 5.621115 7.058341 2.928428 9.534955 6.702692 47 H 6.657406 7.844356 3.442938 10.479398 7.722572 48 H 5.897778 6.796856 4.135522 11.231577 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059176 4.642832 4.775076 3.904005 4.685363 18 C 6.701580 4.261758 4.243121 3.657464 4.328556 19 C 10.729652 8.843138 8.893756 8.885360 9.193365 20 C 7.539971 5.241858 5.256239 4.914150 5.440381 21 C 8.506302 6.291239 6.504429 6.129371 6.731575 22 C 9.463047 7.367356 7.566674 7.320519 7.834363 23 C 9.560923 7.552858 7.595340 7.511086 7.870385 24 C 8.712996 6.706130 6.560941 6.562504 6.804686 25 C 7.668849 5.507017 5.307284 5.204427 5.504018 26 C 3.275490 2.527000 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573074 28 C 4.572007 4.768037 3.792937 4.697690 4.577411 29 C 4.599150 5.104596 4.333169 5.071150 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084382 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682254 4.707018 5.885204 34 H 4.664421 2.621646 1.920090 2.500078 3.033649 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585002 5.825542 4.937371 5.690473 37 H 8.664015 6.453047 6.799807 6.301036 7.018432 38 H 10.278416 8.231790 8.528946 8.252397 8.813448 39 H 9.030709 7.162966 6.898037 7.032280 7.137714 40 H 7.144136 5.016940 4.583651 4.572013 4.725255 41 H 4.483898 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452461 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166498 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727611 10.276215 6.743219 27 C 4.831427 7.193723 6.540890 10.560141 7.378069 28 C 6.074134 8.471123 7.884685 11.904869 8.754092 29 C 6.521386 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909872 12.698400 9.050878 31 C 4.495998 6.775072 6.558805 11.439563 7.717105 32 H 7.044164 8.467661 7.696365 10.057614 7.993654 33 H 5.482367 7.202629 7.028136 11.452166 8.019005 34 H 2.496700 4.242058 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724493 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830534 6.939752 42 H 7.578838 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673099 8.597230 13.567626 9.808979 44 H 3.048896 4.665122 4.601956 9.545439 5.747024 45 H 2.623883 3.921984 3.447472 7.860571 4.309534 46 H 2.745582 4.788895 4.146489 8.476589 5.019932 47 H 2.700004 4.528834 4.396398 9.376472 5.559556 48 H 3.427346 5.714992 5.377459 10.154022 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012785 9.055348 9.014337 7.910049 6.698280 27 C 8.711434 9.628101 9.391611 8.171417 7.077094 28 C 10.088316 11.009981 10.756324 9.517837 8.443341 29 C 10.818270 11.837002 11.712189 10.533777 9.381834 30 C 10.271399 11.383836 11.419646 10.339531 9.106164 31 C 8.914035 10.045525 10.136030 9.105259 7.844604 32 H 8.885852 9.449529 9.194982 8.331369 7.694767 33 H 8.971402 10.023962 10.224394 9.401906 8.275142 34 H 5.160361 6.037542 5.860439 4.727888 3.549547 35 H 6.797834 8.060861 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264654 5.281291 4.286554 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100736 8.731255 7.454494 6.457838 42 H 11.893307 12.903494 12.753139 11.555276 10.422612 43 H 10.977780 12.140545 12.261846 11.232129 9.968853 44 H 6.694164 7.868482 8.214040 7.466060 6.219086 45 H 5.285898 6.338309 6.570761 5.815804 4.650873 46 H 6.373846 7.347612 7.216206 6.058020 4.837764 47 H 6.757774 7.899567 8.039811 7.069662 5.768739 48 H 7.786300 8.873263 8.855661 7.735915 6.465834 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768827 6.330422 6.324699 33 H 3.350749 4.241774 4.665110 4.385986 3.517371 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235584 8.262399 9.532878 9.935548 9.105928 37 H 8.310949 9.147194 10.505886 11.120040 10.450258 38 H 10.030598 10.650345 12.032912 12.827357 12.325749 39 H 8.136466 8.216079 9.514976 10.625620 10.571176 40 H 5.880814 6.139318 7.486909 8.480700 8.301497 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359566 3.615941 4.721678 5.487563 5.324595 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335159 5.210196 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756719 9.312496 8.044126 5.277445 5.197338 37 H 9.075194 9.309873 9.029052 5.700686 6.818909 38 H 10.973187 10.250850 10.820516 7.063429 8.932389 39 H 9.408810 8.362822 9.784319 4.992114 8.045132 40 H 7.096828 7.194194 7.758510 2.737920 5.590521 41 H 3.357738 5.078011 4.935926 3.150638 4.414765 42 H 3.376615 7.020078 5.159066 6.903257 5.942123 43 H 2.128750 7.008739 3.760244 6.533407 4.522532 44 H 2.962870 5.150192 2.558231 3.528477 2.456104 45 H 4.131931 4.666074 3.717797 2.380892 3.252347 46 H 4.351812 7.433066 6.367168 2.574658 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512795 48 H 3.200026 7.614895 5.754168 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278092 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843710 10.146971 7.394857 5.468600 42 H 10.990619 12.198422 13.898529 11.608680 9.502193 43 H 9.597988 11.071253 13.048324 11.517932 9.210482 44 H 5.527618 6.688046 8.668024 8.014659 5.811872 45 H 4.821183 5.458728 7.180126 6.351060 4.310285 46 H 5.805914 6.817164 8.371365 6.278950 3.955932 47 H 5.431182 6.953923 8.829543 7.477591 5.104213 48 H 6.719099 8.079157 9.864362 7.988291 5.618670 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649093 4.322118 47 H 4.729274 6.819612 6.074926 4.773345 4.901182 48 H 3.322474 5.107259 4.707019 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675462520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277176299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000021 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2907 2706. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000200 0.000001444 -0.000000149 2 9 0.000001350 0.000001673 0.000000618 3 9 0.000000402 0.000000329 0.000000152 4 8 -0.000000134 -0.000000219 -0.000000044 5 7 0.000001463 -0.000000070 0.000000586 6 7 0.000001493 -0.000001140 0.000000698 7 7 0.000002153 -0.000000686 0.000001086 8 7 -0.000000638 0.000000164 -0.000000156 9 7 -0.000002350 -0.000003380 -0.000001073 10 6 0.000001948 -0.000001357 0.000000968 11 6 0.000002034 0.000000016 0.000000931 12 6 0.000000875 0.000000109 0.000000441 13 6 0.000000394 0.000000515 0.000000144 14 6 -0.000000126 0.000001081 -0.000000054 15 6 -0.000000738 0.000001328 -0.000000372 16 6 -0.000000429 0.000000879 -0.000000292 17 6 -0.000000486 0.000000634 -0.000000309 18 6 -0.000000810 -0.000000003 -0.000000271 19 6 -0.000002177 -0.000002776 -0.000001036 20 6 -0.000001170 -0.000000631 -0.000000592 21 6 -0.000001159 -0.000000870 -0.000000605 22 6 -0.000001445 -0.000001567 -0.000000685 23 6 -0.000001839 -0.000002020 -0.000000886 24 6 -0.000001772 -0.000001883 -0.000000828 25 6 -0.000001430 -0.000001204 -0.000000584 26 6 0.000000576 0.000000765 0.000000242 27 6 0.000000351 0.000000421 0.000000147 28 6 0.000000555 0.000000686 0.000000343 29 6 0.000001084 0.000001291 0.000000500 30 6 0.000001330 0.000001626 0.000000619 31 6 0.000001076 0.000001329 0.000000532 32 1 0.000002023 -0.000001844 0.000000954 33 1 0.000002347 0.000000493 0.000001109 34 1 -0.000000353 -0.000000314 -0.000000154 35 1 0.000000241 0.000001628 0.000000106 36 1 -0.000000689 0.000000738 -0.000000325 37 1 -0.000000959 -0.000000468 -0.000000439 38 1 -0.000001528 -0.000001703 -0.000000732 39 1 -0.000001997 -0.000002269 -0.000000910 40 1 -0.000001398 -0.000001045 -0.000000667 41 1 -0.000000013 -0.000000075 -0.000000016 42 1 0.000001258 0.000001490 0.000000591 43 1 0.000001694 0.000002114 0.000000792 44 1 0.000001238 0.000000719 0.000000568 45 1 0.000000741 -0.000000102 0.000000360 46 1 -0.000001104 0.000000815 -0.000000523 47 1 -0.000001082 0.000001778 -0.000000509 48 1 -0.000000600 0.000001561 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001114 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 0.000000038 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -4.09D-12 DEPred=-1.04D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.58340566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.432921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092291 6.695091 2 9 0 -1.721947 11.017703 3.033573 3 9 0 2.311686 9.208290 -0.085585 4 8 0 1.182237 8.320714 4.471588 5 7 0 1.081374 11.279533 4.988729 6 7 0 2.355794 11.068393 5.374951 7 7 0 2.181672 13.006240 4.224088 8 7 0 -0.474761 7.323548 6.509807 9 7 0 3.565053 4.010539 12.040687 10 6 0 2.971510 12.130631 4.894054 11 6 0 0.999555 12.431915 4.301582 12 6 0 0.044967 10.310215 5.235654 13 6 0 0.064278 9.133269 4.230943 14 6 0 -1.252578 8.310134 4.388828 15 6 0 -1.247073 7.079944 3.480817 16 6 0 -1.420926 7.886512 5.817133 17 6 0 -2.169439 7.369968 8.065336 18 6 0 -0.874234 7.027265 7.792964 19 6 0 2.814058 4.523573 11.322373 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192538 6.308642 10.084393 22 6 0 0.700508 5.696741 10.942114 23 6 0 1.887080 5.154646 10.438775 24 6 0 2.164360 5.234332 9.071827 25 6 0 1.261857 5.845908 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191711 1.985634 28 6 0 1.306614 9.651819 0.684948 29 6 0 0.400637 10.547863 0.149014 30 6 0 -0.631536 11.001408 0.958250 31 6 0 -0.717790 10.539230 2.255862 32 1 0 4.028133 12.282171 5.038545 33 1 0 0.071153 12.800431 3.897922 34 1 0 1.026358 7.880751 5.322888 35 1 0 -2.084112 8.960738 4.117920 36 1 0 -2.727430 7.222462 8.973522 37 1 0 -1.096371 6.741499 10.489474 38 1 0 0.491463 5.641213 12.000472 39 1 0 3.081864 4.815615 8.684642 40 1 0 1.469375 5.902920 7.163657 41 1 0 1.944195 8.496030 2.372373 42 1 0 0.507749 10.883012 -0.871661 43 1 0 -1.364384 11.708314 0.598534 44 1 0 -0.909882 10.827888 5.198374 45 1 0 0.190828 9.913828 6.237838 46 1 0 -0.389451 6.452567 3.715212 47 1 0 -2.156661 6.498613 3.621121 48 1 0 -1.184040 7.378475 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778208 0.000000 5 N 5.378408 3.427797 5.617150 3.005365 0.000000 6 N 6.183115 4.702402 5.768829 3.121384 1.348293 7 N 7.488891 4.539807 5.745834 4.797321 2.185601 8 N 2.551585 5.223644 7.403765 2.809683 4.514980 9 N 9.329649 12.576996 13.252699 9.030320 10.427706 10 C 7.350852 5.169964 5.811390 4.230301 2.075077 11 C 6.306614 3.318797 5.600061 4.118768 1.344191 12 C 3.965631 2.910616 5.887940 2.415635 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753793 3.991426 5.469355 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296551 17 C 1.712920 6.230960 9.481425 5.005264 5.942894 18 C 2.538949 6.268494 8.773738 4.115048 5.456181 19 C 8.173506 11.465307 12.342627 8.000897 9.421264 20 C 3.976222 7.543756 9.507664 4.791885 6.230383 21 C 4.690739 8.615591 10.867730 6.118988 7.231763 22 C 6.061743 9.834935 11.684906 6.998929 8.170399 23 C 6.750405 10.111257 11.286030 6.791767 8.238106 24 C 6.282664 9.220156 9.983599 5.626057 7.374890 25 C 4.970312 7.909979 9.023282 4.493856 6.325290 26 C 5.199207 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068643 1.341868 4.015714 4.606812 29 C 7.731749 3.612035 2.345549 4.925012 4.941820 30 C 6.820815 2.344404 3.601030 4.776970 4.388186 31 C 5.519009 1.357241 4.053578 3.666246 3.354639 32 H 8.264882 6.219502 6.217044 4.910571 3.113062 33 H 6.230793 2.672157 5.813071 4.650964 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120242 10.554791 6.062925 6.844368 37 H 4.413351 8.617872 11.381203 6.625777 7.456173 38 H 6.757349 10.686959 12.732243 8.021283 9.016827 39 H 7.105368 9.668354 9.838986 5.800355 7.709991 40 H 4.910260 7.307745 8.011646 3.629795 5.812816 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901732 43 H 7.252859 2.556210 4.497958 5.741225 5.043748 44 H 3.699607 2.319880 6.397017 3.345311 2.052568 45 H 3.617286 3.891601 6.706825 2.576925 2.053898 46 H 4.227867 4.804232 5.416291 2.555833 5.204303 47 H 3.541571 4.577812 6.406883 3.897639 5.934004 48 H 4.647249 3.726996 4.682563 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676387 0.000000 9 N 9.783029 11.997317 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833400 0.000000 11 C 2.202429 1.316532 5.757193 11.721566 2.080961 12 C 2.436013 3.585712 3.288428 9.918941 3.463417 13 C 3.210063 4.413990 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698782 6.886925 3.135377 10.288304 6.730759 16 C 4.958176 6.459731 1.300751 8.866554 6.177226 17 C 6.433836 8.090421 2.300817 7.744262 7.690922 18 C 5.710567 7.604181 1.376174 6.844784 7.016962 19 C 8.855309 11.078863 6.466605 1.158954 9.960693 20 C 6.186068 8.270713 2.455428 5.378699 7.481506 21 C 7.164361 9.210747 3.726574 4.819529 8.417028 22 C 7.911253 10.037654 4.865502 3.500823 9.117643 23 C 7.799641 10.017817 5.071412 2.586639 8.976875 24 C 6.909399 9.159881 4.230099 3.503390 8.103346 25 C 6.047754 8.252136 2.851319 4.822609 7.313976 26 C 3.657745 4.167874 4.416633 11.330328 4.285455 27 C 4.038095 4.526794 5.178832 11.552571 4.491591 28 C 5.010349 4.954128 6.520976 12.879340 5.160714 29 C 5.603928 5.081529 7.184860 13.934204 5.624051 30 C 5.332530 4.753861 6.661157 13.758780 5.454139 31 C 4.410856 4.285666 5.338138 12.518361 4.806615 32 H 2.093596 2.144069 6.857740 10.847319 1.077169 33 H 3.225082 2.145468 6.092307 12.480952 3.138945 34 H 3.454152 5.367751 1.993141 8.157962 4.693505 35 H 5.072977 5.879989 3.315347 10.917316 6.017467 36 H 7.319840 8.950335 3.339854 7.701903 8.556289 37 H 7.536431 9.447095 4.069758 5.620791 8.769214 38 H 8.765131 10.843089 5.823336 3.479608 9.938025 39 H 7.111854 9.369804 4.865102 3.484919 8.239551 40 H 5.537808 7.720466 2.495070 5.635459 6.796462 41 H 3.975166 4.881316 4.934007 10.780683 4.541429 42 H 6.516886 5.768602 8.253556 14.943451 6.392976 43 H 6.087970 5.234861 7.413552 14.645067 6.117992 44 H 3.279278 3.905402 3.766906 10.645118 4.105478 45 H 2.600898 4.193050 2.688220 8.939087 3.801600 46 H 5.621116 7.058347 2.928420 9.534943 6.702696 47 H 6.657406 7.844355 3.442936 10.479391 7.722572 48 H 5.897772 6.796855 4.135517 11.231567 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642816 4.775070 3.904006 4.685370 18 C 6.701572 4.261750 4.243118 3.657464 4.328556 19 C 10.729668 8.843146 8.893760 8.885360 9.193357 20 C 7.539970 5.241855 5.256239 4.914149 5.440379 21 C 8.506260 6.291205 6.504411 6.129365 6.731580 22 C 9.463016 7.367331 7.566660 7.320515 7.834366 23 C 9.560935 7.552862 7.595343 7.511086 7.870379 24 C 8.713048 6.706164 6.560962 6.562508 6.804672 25 C 7.668900 5.507054 5.307307 5.204432 5.504003 26 C 3.275492 2.526999 1.516899 2.515761 3.005635 27 C 3.988713 3.631445 2.524608 3.556886 3.573079 28 C 4.572009 4.768036 3.792937 4.697691 4.577416 29 C 4.599150 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682258 4.707018 5.885207 34 H 4.664426 2.621647 1.920090 2.500078 3.033646 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928167 5.584984 5.825536 4.937372 5.690481 37 H 8.663933 6.452984 6.799771 6.301024 7.018442 38 H 10.278360 8.231749 8.528923 8.252390 8.813454 39 H 9.030794 7.163022 6.898073 7.032288 7.137694 40 H 7.144227 5.017010 4.583697 4.572022 4.725229 41 H 4.483903 3.885450 2.719273 3.784178 3.663078 42 H 5.422492 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276221 6.743219 27 C 4.831428 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884686 11.904877 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909869 12.698405 9.050876 31 C 4.495995 6.775064 6.558801 11.439567 7.717103 32 H 7.044165 8.467650 7.696366 10.057649 7.993664 33 H 5.482360 7.202604 7.028125 11.452177 8.019000 34 H 2.496701 4.242056 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821531 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283599 9.830543 6.939756 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673090 8.597226 13.567631 9.808977 44 H 3.048889 4.665100 4.601945 9.545442 5.747017 45 H 2.623881 3.921967 3.447465 7.860577 4.309531 46 H 2.745581 4.788899 4.146486 8.476578 5.019926 47 H 2.700007 4.528848 4.396403 9.376466 5.559557 48 H 3.427346 5.714999 5.377458 10.154013 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012767 9.055335 9.014341 7.910071 6.698302 27 C 8.711420 9.628091 9.391617 8.171440 7.077118 28 C 10.088303 11.009971 10.756330 9.517860 8.443364 29 C 10.818254 11.836990 11.712194 10.533799 9.381855 30 C 10.271381 11.383821 11.419650 10.339552 9.106184 31 C 8.914015 10.045509 10.136032 9.105279 7.844624 32 H 8.885814 9.449503 9.195010 8.331449 7.694841 33 H 8.971358 10.023928 10.224400 9.401949 8.275184 34 H 5.160345 6.037531 5.860442 4.727909 3.549573 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100728 8.731263 7.454518 6.457862 42 H 11.893292 12.903482 12.753144 11.555298 10.422633 43 H 10.977760 12.140529 12.261848 11.232149 9.968872 44 H 6.694128 7.868454 8.214041 7.466088 6.219115 45 H 5.285860 6.338282 6.570765 5.815841 4.650914 46 H 6.373849 7.347612 7.216195 6.058000 4.837743 47 H 6.757792 7.899579 8.039806 7.069641 5.768717 48 H 7.786301 8.873263 8.855653 7.735901 6.465820 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174317 5.768815 6.330408 6.324687 33 H 3.350756 4.241782 4.665118 4.385994 3.517375 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262397 9.532877 9.935544 9.105920 37 H 8.310915 9.147165 10.505857 11.120007 10.450222 38 H 10.030575 10.650326 12.032893 12.827335 12.325724 39 H 8.136502 8.216116 9.515014 10.625657 10.571211 40 H 5.880856 6.139362 7.486950 8.480738 8.301535 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615951 4.721689 5.487573 5.324603 47 H 3.997810 4.616203 5.527937 5.915381 5.449041 48 H 2.664454 3.042317 3.799659 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335166 5.210200 0.000000 35 H 2.797451 7.017051 4.408719 3.506187 0.000000 36 H 7.756710 9.312482 8.044098 5.277442 5.197338 37 H 9.075156 9.309791 9.028971 5.700657 6.818897 38 H 10.973162 10.250794 10.820460 7.063410 8.932382 39 H 9.408844 8.362948 9.784393 4.992149 8.045142 40 H 7.096867 7.194317 7.758589 2.737976 5.590531 41 H 3.357738 5.078005 4.935935 3.150640 4.414765 42 H 3.376615 7.020062 5.159073 6.903258 5.942121 43 H 2.128750 7.008726 3.760246 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528476 2.456104 45 H 4.131931 4.666076 3.717795 2.380892 3.252350 46 H 4.351818 7.433070 6.367175 2.574655 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512793 48 H 3.200029 7.614889 5.754173 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294780 4.942074 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843685 10.146955 7.394896 5.468646 42 H 10.990616 12.198390 13.898508 11.608717 9.502231 43 H 9.597978 11.071214 13.048297 11.517967 9.210518 44 H 5.527595 6.687981 8.667981 8.014707 5.811929 45 H 4.821166 5.458659 7.180081 6.351119 4.310361 46 H 5.805920 6.817173 8.371369 6.278923 3.955897 47 H 5.431199 6.953954 8.829564 7.477558 5.104170 48 H 6.719107 8.079163 9.864365 7.988272 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439971 6.187653 4.649092 4.322117 47 H 4.729278 6.819614 6.074925 4.773343 4.901184 48 H 3.322473 5.107264 4.707025 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676921247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278634983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000027 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2833 832. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000281 0.000001367 -0.000000072 2 9 0.000001294 0.000001721 0.000000624 3 9 0.000000336 0.000000346 0.000000199 4 8 -0.000000076 -0.000000184 -0.000000064 5 7 0.000001427 -0.000000510 0.000000804 6 7 0.000001190 -0.000000948 0.000000576 7 7 0.000002624 -0.000000648 0.000001164 8 7 -0.000000645 0.000000166 -0.000000450 9 7 -0.000002461 -0.000003330 -0.000001179 10 6 0.000001882 -0.000001137 0.000000828 11 6 0.000002125 -0.000000163 0.000001020 12 6 0.000001023 0.000000325 0.000000455 13 6 0.000000242 0.000000391 0.000000165 14 6 -0.000000090 0.000001135 -0.000000062 15 6 -0.000000788 0.000001335 -0.000000360 16 6 -0.000000216 0.000000806 -0.000000015 17 6 -0.000000750 0.000000723 -0.000000259 18 6 -0.000000777 0.000000133 -0.000000518 19 6 -0.000002092 -0.000002762 -0.000000967 20 6 -0.000001105 -0.000000715 -0.000000482 21 6 -0.000001193 -0.000000887 -0.000000472 22 6 -0.000001551 -0.000001568 -0.000000734 23 6 -0.000001740 -0.000002119 -0.000000783 24 6 -0.000001728 -0.000001859 -0.000000785 25 6 -0.000001400 -0.000001166 -0.000000752 26 6 0.000000610 0.000000713 0.000000318 27 6 0.000000360 0.000000380 0.000000199 28 6 0.000000655 0.000000676 0.000000206 29 6 0.000001077 0.000001287 0.000000515 30 6 0.000001310 0.000001644 0.000000620 31 6 0.000001084 0.000001384 0.000000463 32 1 0.000001958 -0.000001861 0.000000934 33 1 0.000002187 0.000000568 0.000001022 34 1 -0.000000329 -0.000000355 -0.000000167 35 1 0.000000224 0.000001604 0.000000107 36 1 -0.000000707 0.000000755 -0.000000336 37 1 -0.000000950 -0.000000526 -0.000000452 38 1 -0.000001549 -0.000001728 -0.000000716 39 1 -0.000001945 -0.000002251 -0.000000937 40 1 -0.000001384 -0.000001008 -0.000000643 41 1 -0.000000003 -0.000000093 0.000000010 42 1 0.000001261 0.000001487 0.000000591 43 1 0.000001695 0.000002115 0.000000792 44 1 0.000001213 0.000000732 0.000000582 45 1 0.000000729 -0.000000138 0.000000330 46 1 -0.000001084 0.000000824 -0.000000512 47 1 -0.000001058 0.000001780 -0.000000509 48 1 -0.000000605 0.000001558 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001114 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 0.000000042 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= -2.14D-11 DEPred=-1.43D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.94451168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 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-0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 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 0.000036 0.000004 NO Predicted change in Energy=-1.598362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092285 6.695094 2 9 0 -1.721942 11.017716 3.033573 3 9 0 2.311670 9.208265 -0.085590 4 8 0 1.182230 8.320713 4.471589 5 7 0 1.081387 11.279529 4.988727 6 7 0 2.355803 11.068382 5.374957 7 7 0 2.181703 13.006223 4.224079 8 7 0 -0.474765 7.323559 6.509812 9 7 0 3.565067 4.010556 12.040684 10 6 0 2.971530 12.130612 4.894056 11 6 0 0.999582 12.431907 4.301571 12 6 0 0.044972 10.310221 5.235653 13 6 0 0.064274 9.133273 4.230944 14 6 0 -1.252585 8.310144 4.388834 15 6 0 -1.247090 7.079955 3.480822 16 6 0 -1.420931 7.886520 5.817140 17 6 0 -2.169447 7.369960 8.065337 18 6 0 -0.874239 7.027266 7.792967 19 6 0 2.814069 4.523588 11.322371 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192568 6.308584 10.084386 22 6 0 0.700481 5.696686 10.942106 23 6 0 1.887086 5.154656 10.438774 24 6 0 2.164394 5.234401 9.071836 25 6 0 1.261886 5.845972 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217011 9.191701 1.985632 28 6 0 1.306603 9.651803 0.684944 29 6 0 0.400632 10.547851 0.149010 30 6 0 -0.631536 11.001406 0.958247 31 6 0 -0.717790 10.539233 2.255861 32 1 0 4.028153 12.282144 5.038551 33 1 0 0.071184 12.800427 3.897904 34 1 0 1.026351 7.880753 5.322890 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727440 7.222450 8.973521 37 1 0 -1.096429 6.741387 10.489463 38 1 0 0.491413 5.641111 12.000456 39 1 0 3.081923 4.815734 8.684656 40 1 0 1.469427 5.903029 7.163674 41 1 0 1.944182 8.496016 2.372371 42 1 0 0.507743 10.882997 -0.871666 43 1 0 -1.364381 11.708315 0.598530 44 1 0 -0.909873 10.827902 5.198372 45 1 0 0.190829 9.913835 6.237838 46 1 0 -0.389468 6.452576 3.715211 47 1 0 -2.156679 6.498626 3.621133 48 1 0 -1.184064 7.378486 2.435942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832641 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378427 3.427802 5.617154 3.005361 0.000000 6 N 6.183128 4.702409 5.768844 3.121384 1.348293 7 N 7.488914 4.539814 5.745835 4.797313 2.185601 8 N 2.551584 5.223646 7.403760 2.809680 4.514976 9 N 9.329652 12.576995 13.252687 9.030314 10.427691 10 C 7.350869 5.169972 5.811403 4.230296 2.075077 11 C 6.306640 3.318802 5.600056 4.118760 1.344191 12 C 3.965649 2.910617 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753783 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230973 9.481423 5.005267 5.942910 18 C 2.538949 6.268502 8.773735 4.115048 5.456187 19 C 8.173508 11.465307 12.342616 8.000892 9.421251 20 C 3.976222 7.543761 9.507658 4.791883 6.230384 21 C 4.690740 8.615618 10.867740 6.119005 7.231805 22 C 6.061744 9.834957 11.684913 6.998942 8.170431 23 C 6.750407 10.111259 11.286020 6.791763 8.238097 24 C 6.282667 9.220138 9.983573 5.626032 7.374839 25 C 4.970314 7.909960 9.023257 4.493828 6.325238 26 C 5.199214 2.365593 3.614185 2.346010 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015712 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941826 30 C 6.820824 2.344404 3.601030 4.776969 4.388191 31 C 5.519020 1.357241 4.053578 3.666246 3.354643 32 H 8.264896 6.219511 6.217063 4.910567 3.113062 33 H 6.230823 2.672158 5.813057 4.650955 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120256 10.554789 6.062928 6.844387 37 H 4.413351 8.617920 11.381229 6.625811 7.456253 38 H 6.757349 10.686992 12.732259 8.021305 9.016882 39 H 7.105371 9.668321 9.838945 5.800314 7.709908 40 H 4.910264 7.307708 8.011603 3.629738 5.812721 41 H 6.505545 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901738 43 H 7.252871 2.556210 4.497958 5.741225 5.043755 44 H 3.699634 2.319879 6.397016 3.345311 2.052568 45 H 3.617301 3.891601 6.706827 2.576927 2.053897 46 H 4.227859 4.804229 5.416277 2.555832 5.204299 47 H 3.541553 4.577815 6.406877 3.897639 5.934004 48 H 4.647239 3.726992 4.682561 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676381 0.000000 9 N 9.783003 11.997292 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833369 0.000000 11 C 2.202429 1.316532 5.757191 11.721550 2.080961 12 C 2.436013 3.585712 3.288427 9.918936 3.463417 13 C 3.210066 4.413989 2.959538 9.974459 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135381 10.288309 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433845 8.090441 2.300817 7.744265 7.690935 18 C 5.710566 7.604187 1.376174 6.844785 7.016963 19 C 8.855285 11.078841 6.466605 1.158954 9.960665 20 C 6.186061 8.270712 2.455428 5.378700 7.481499 21 C 7.164398 9.210794 3.726578 4.819529 8.417070 22 C 7.911280 10.037690 4.865505 3.500823 9.117673 23 C 7.799622 10.017801 5.071412 2.586639 8.976853 24 C 6.909333 9.159817 4.230095 3.503390 8.103273 25 C 6.047688 8.252074 2.851314 4.822609 7.313906 26 C 3.657754 4.167875 4.416632 11.330322 4.285462 27 C 4.038106 4.526793 5.178828 11.552562 4.491599 28 C 5.010363 4.954130 6.520972 12.879331 5.160727 29 C 5.603943 5.081535 7.184858 13.934196 5.624066 30 C 5.332543 4.753869 6.661157 13.758774 5.454153 31 C 4.410866 4.285672 5.338139 12.518357 4.806625 32 H 2.093596 2.144069 6.857729 10.847280 1.077169 33 H 3.225081 2.145468 6.092308 12.480942 3.138945 34 H 3.454148 5.367743 1.993138 8.157957 4.693498 35 H 5.072979 5.879993 3.315346 10.917315 6.017470 36 H 7.319851 8.950358 3.339854 7.701909 8.556305 37 H 7.536509 9.447187 4.069768 5.620789 8.769300 38 H 8.765184 10.843153 5.823341 3.479609 9.938084 39 H 7.111749 9.369698 4.865096 3.484920 8.239435 40 H 5.537693 7.720357 2.495060 5.635458 6.796343 41 H 3.975176 4.881312 4.934002 10.780672 4.541435 42 H 6.516901 5.768609 8.253554 14.943442 6.392992 43 H 6.087983 5.234871 7.413552 14.645062 6.118006 44 H 3.279277 3.905403 3.766910 10.645118 4.105479 45 H 2.600896 4.193050 2.688217 8.939083 3.801599 46 H 5.621115 7.058339 2.928427 9.534952 6.702692 47 H 6.657406 7.844355 3.442937 10.479394 7.722572 48 H 5.897779 6.796855 4.135522 11.231575 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059177 4.642832 4.775076 3.904005 4.685362 18 C 6.701581 4.261759 4.243121 3.657464 4.328555 19 C 10.729655 8.843141 8.893757 8.885360 9.193363 20 C 7.539973 5.241860 5.256240 4.914150 5.440380 21 C 8.506307 6.291242 6.504431 6.129372 6.731574 22 C 9.463052 7.367360 7.566676 7.320519 7.834362 23 C 9.560926 7.552860 7.595340 7.511086 7.870383 24 C 8.712996 6.706131 6.560940 6.562503 6.804684 25 C 7.668849 5.507018 5.307284 5.204426 5.504016 26 C 3.275489 2.527000 1.516899 2.515761 3.005632 27 C 3.988707 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682253 4.707018 5.885203 34 H 4.664420 2.621647 1.920090 2.500077 3.033649 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928193 5.585002 5.825542 4.937371 5.690473 37 H 8.664022 6.453052 6.799809 6.301036 7.018431 38 H 10.278422 8.231795 8.528948 8.252397 8.813446 39 H 9.030707 7.162966 6.898036 7.032279 7.137713 40 H 7.144133 5.016939 4.583649 4.572012 4.725254 41 H 4.483896 3.885450 2.719273 3.784175 3.663073 42 H 5.422492 6.151551 5.412470 6.114833 6.040424 43 H 4.452462 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727611 10.276216 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754092 29 C 6.521386 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698401 9.050878 31 C 4.495998 6.775073 6.558806 11.439564 7.717106 32 H 7.044163 8.467659 7.696363 10.057614 7.993653 33 H 5.482368 7.202632 7.028138 11.452170 8.019008 34 H 2.496699 4.242057 3.231403 7.103539 3.825669 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283596 9.830533 6.939751 42 H 7.578837 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673100 8.597231 13.567627 9.808980 44 H 3.048898 4.665123 4.601959 9.545443 5.747027 45 H 2.623883 3.921983 3.447473 7.860574 4.309536 46 H 2.745582 4.788895 4.146488 8.476587 5.019931 47 H 2.700003 4.528833 4.396397 9.376469 5.559554 48 H 3.427346 5.714992 5.377458 10.154020 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055349 9.014338 7.910048 6.698279 27 C 8.711434 9.628102 9.391610 8.171415 7.077092 28 C 10.088317 11.009981 10.756323 9.517835 8.443340 29 C 10.818271 11.837003 11.712188 10.533776 9.381832 30 C 10.271401 11.383837 11.419647 10.339530 9.106163 31 C 8.914037 10.045526 10.136031 9.105259 7.844603 32 H 8.885852 9.449530 9.194981 8.331366 7.694764 33 H 8.971408 10.023968 10.224397 9.401906 8.275142 34 H 5.160361 6.037543 5.860439 4.727887 3.549546 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731254 7.454491 6.457835 42 H 11.893308 12.903495 12.753138 11.555274 10.422610 43 H 10.977782 12.140547 12.261847 11.232129 9.968853 44 H 6.694169 7.868487 8.214044 7.466063 6.219088 45 H 5.285902 6.338314 6.570764 5.815806 4.650874 46 H 6.373844 7.347609 7.216203 6.058018 4.837762 47 H 6.757772 7.899564 8.039808 7.069660 5.768738 48 H 7.786299 8.873262 8.855659 7.735913 6.465833 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174329 5.768832 6.330427 6.324704 33 H 3.350746 4.241770 4.665105 4.385983 3.517368 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310952 9.147195 10.505887 11.120042 10.450261 38 H 10.030600 10.650346 12.032913 12.827358 12.325751 39 H 8.136464 8.216076 9.514973 10.625618 10.571174 40 H 5.880811 6.139315 7.486906 8.480697 8.301495 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615940 4.721676 5.487561 5.324594 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335159 5.210194 0.000000 35 H 2.797454 7.017053 4.408723 3.506186 0.000000 36 H 7.756720 9.312494 8.044129 5.277444 5.197338 37 H 9.075197 9.309875 9.029061 5.700687 6.818911 38 H 10.973190 10.250852 10.820524 7.063430 8.932390 39 H 9.408808 8.362818 9.784318 4.992113 8.045132 40 H 7.096826 7.194188 7.758508 2.737918 5.590520 41 H 3.357738 5.078014 4.935922 3.150638 4.414765 42 H 3.376615 7.020084 5.159062 6.903256 5.942123 43 H 2.128750 7.008744 3.760242 6.533407 4.522532 44 H 2.962870 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666074 3.717798 2.380893 3.252346 46 H 4.351812 7.433066 6.367165 2.574658 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512795 48 H 3.200025 7.614897 5.754166 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843710 10.146971 7.394854 5.468597 42 H 10.990619 12.198424 13.898531 11.608677 9.502190 43 H 9.597989 11.071257 13.048327 11.517931 9.210479 44 H 5.527620 6.688053 8.668030 8.014660 5.811872 45 H 4.821183 5.458733 7.180131 6.351061 4.310284 46 H 5.805914 6.817162 8.371362 6.278948 3.955931 47 H 5.431182 6.953921 8.829540 7.477589 5.104212 48 H 6.719098 8.079156 9.864361 7.988290 5.618669 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380057 6.439958 6.187645 4.649093 4.322118 47 H 4.729273 6.819611 6.074926 4.773346 4.901182 48 H 3.322474 5.107258 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674944474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276658259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000032 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2020 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3058 757. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000179 0.000001451 -0.000000161 2 9 0.000001360 0.000001670 0.000000613 3 9 0.000000410 0.000000327 0.000000146 4 8 -0.000000138 -0.000000217 -0.000000030 5 7 0.000001519 -0.000000018 0.000000551 6 7 0.000001526 -0.000001160 0.000000709 7 7 0.000002095 -0.000000694 0.000001067 8 7 -0.000000644 0.000000166 -0.000000133 9 7 -0.000002327 -0.000003387 -0.000001051 10 6 0.000001941 -0.000001401 0.000000997 11 6 0.000002016 0.000000059 0.000000940 12 6 0.000000861 0.000000077 0.000000434 13 6 0.000000419 0.000000506 0.000000131 14 6 -0.000000145 0.000001081 -0.000000042 15 6 -0.000000735 0.000001331 -0.000000364 16 6 -0.000000464 0.000000871 -0.000000327 17 6 -0.000000466 0.000000618 -0.000000327 18 6 -0.000000806 -0.000000022 -0.000000219 19 6 -0.000002197 -0.000002775 -0.000001053 20 6 -0.000001169 -0.000000626 -0.000000583 21 6 -0.000001167 -0.000000861 -0.000000648 22 6 -0.000001444 -0.000001562 -0.000000681 23 6 -0.000001834 -0.000002017 -0.000000894 24 6 -0.000001774 -0.000001889 -0.000000838 25 6 -0.000001449 -0.000001198 -0.000000570 26 6 0.000000579 0.000000776 0.000000232 27 6 0.000000364 0.000000420 0.000000131 28 6 0.000000553 0.000000670 0.000000381 29 6 0.000001086 0.000001299 0.000000489 30 6 0.000001326 0.000001632 0.000000611 31 6 0.000001050 0.000001333 0.000000548 32 1 0.000002032 -0.000001841 0.000000953 33 1 0.000002359 0.000000487 0.000001118 34 1 -0.000000349 -0.000000310 -0.000000149 35 1 0.000000244 0.000001631 0.000000104 36 1 -0.000000682 0.000000739 -0.000000321 37 1 -0.000000952 -0.000000465 -0.000000442 38 1 -0.000001525 -0.000001700 -0.000000724 39 1 -0.000002002 -0.000002269 -0.000000906 40 1 -0.000001400 -0.000001047 -0.000000664 41 1 -0.000000021 -0.000000068 -0.000000024 42 1 0.000001258 0.000001493 0.000000586 43 1 0.000001695 0.000002113 0.000000794 44 1 0.000001224 0.000000715 0.000000563 45 1 0.000000745 -0.000000095 0.000000367 46 1 -0.000001107 0.000000815 -0.000000525 47 1 -0.000001083 0.000001778 -0.000000509 48 1 -0.000000601 0.000001563 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001115 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 0.000000048 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= 4.18D-11 DEPred=-1.60D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.82524130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97416 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71942 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 -0.00000 0.00000 0.00000 0.00000 0.01030 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0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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=-2.062547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092290 6.695090 2 9 0 -1.721946 11.017702 3.033574 3 9 0 2.311688 9.208294 -0.085585 4 8 0 1.182238 8.320712 4.471588 5 7 0 1.081373 11.279532 4.988729 6 7 0 2.355794 11.068392 5.374949 7 7 0 2.181668 13.006242 4.224090 8 7 0 -0.474761 7.323546 6.509806 9 7 0 3.565053 4.010540 12.040689 10 6 0 2.971507 12.130632 4.894053 11 6 0 0.999552 12.431916 4.301586 12 6 0 0.044967 10.310213 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247072 7.079943 3.480815 16 6 0 -1.420926 7.886510 5.817132 17 6 0 -2.169439 7.369968 8.065335 18 6 0 -0.874234 7.027264 7.792963 19 6 0 2.814058 4.523574 11.322374 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192534 6.308650 10.084394 22 6 0 0.700511 5.696749 10.942116 23 6 0 1.887079 5.154646 10.438775 24 6 0 2.164356 5.234324 9.071826 25 6 0 1.261853 5.845899 8.221752 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985634 28 6 0 1.306615 9.651821 0.684948 29 6 0 0.400638 10.547866 0.149015 30 6 0 -0.631535 11.001409 0.958251 31 6 0 -0.717789 10.539230 2.255862 32 1 0 4.028131 12.282172 5.038542 33 1 0 0.071149 12.800432 3.897929 34 1 0 1.026359 7.880750 5.322887 35 1 0 -2.084111 8.960736 4.117919 36 1 0 -2.727429 7.222462 8.973521 37 1 0 -1.096364 6.741514 10.489475 38 1 0 0.491469 5.641228 12.000474 39 1 0 3.081857 4.815601 8.684641 40 1 0 1.469368 5.902905 7.163655 41 1 0 1.944196 8.496031 2.372372 42 1 0 0.507750 10.883016 -0.871659 43 1 0 -1.364383 11.708315 0.598535 44 1 0 -0.909883 10.827885 5.198376 45 1 0 0.190829 9.913825 6.237838 46 1 0 -0.389450 6.452565 3.715211 47 1 0 -2.156660 6.498612 3.621119 48 1 0 -1.184038 7.378474 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778209 0.000000 5 N 5.378406 3.427796 5.617149 3.005365 0.000000 6 N 6.183115 4.702400 5.768825 3.121384 1.348293 7 N 7.488889 4.539804 5.745834 4.797323 2.185601 8 N 2.551585 5.223643 7.403766 2.809683 4.514980 9 N 9.329649 12.576995 13.252701 9.030320 10.427705 10 C 7.350852 5.169962 5.811387 4.230302 2.075077 11 C 6.306611 3.318796 5.600063 4.118770 1.344191 12 C 3.965629 2.910616 5.887940 2.415636 1.440378 13 C 3.993355 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753794 3.991426 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296551 17 C 1.712920 6.230958 9.481425 5.005264 5.942892 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465306 12.342629 8.000898 9.421264 20 C 3.976221 7.543754 9.507665 4.791885 6.230382 21 C 4.690739 8.615586 10.867729 6.118986 7.231756 22 C 6.061743 9.834931 11.684905 6.998927 8.170393 23 C 6.750405 10.111256 11.286031 6.791767 8.238105 24 C 6.282664 9.220157 9.983603 5.626059 7.374894 25 C 4.970312 7.909980 9.023286 4.493859 6.325296 26 C 5.199207 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606811 29 C 7.731748 3.612035 2.345549 4.925012 4.941819 30 C 6.820814 2.344404 3.601030 4.776970 4.388184 31 C 5.519008 1.357241 4.053578 3.666246 3.354638 32 H 8.264881 6.219499 6.217039 4.910571 3.113061 33 H 6.230788 2.672157 5.813075 4.650966 2.126861 34 H 4.165292 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120240 10.554792 6.062925 6.844366 37 H 4.413350 8.617865 11.381200 6.625773 7.456161 38 H 6.757349 10.686953 12.732241 8.021279 9.016818 39 H 7.105368 9.668358 9.838992 5.800360 7.710000 40 H 4.910260 7.307750 8.011653 3.629802 5.812827 41 H 6.505546 4.498513 2.585328 2.240095 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901731 43 H 7.252858 2.556210 4.497958 5.741225 5.043747 44 H 3.699604 2.319880 6.397017 3.345311 2.052568 45 H 3.617286 3.891601 6.706825 2.576925 2.053898 46 H 4.227867 4.804233 5.416293 2.555833 5.204303 47 H 3.541572 4.577812 6.406884 3.897638 5.934004 48 H 4.647250 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676387 0.000000 9 N 9.783030 11.997317 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833402 0.000000 11 C 2.202430 1.316531 5.757193 11.721565 2.080961 12 C 2.436013 3.585712 3.288427 9.918940 3.463417 13 C 3.210062 4.413991 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135377 10.288305 6.730759 16 C 4.958176 6.459731 1.300751 8.866554 6.177226 17 C 6.433836 8.090419 2.300817 7.744261 7.690922 18 C 5.710567 7.604180 1.376174 6.844784 7.016963 19 C 8.855310 11.078863 6.466605 1.158954 9.960694 20 C 6.186069 8.270713 2.455428 5.378699 7.481507 21 C 7.164355 9.210740 3.726573 4.819529 8.417023 22 C 7.911249 10.037648 4.865501 3.500823 9.117639 23 C 7.799642 10.017816 5.071412 2.586639 8.976876 24 C 6.909407 9.159888 4.230099 3.503390 8.103354 25 C 6.047762 8.252143 2.851320 4.822609 7.313984 26 C 3.657743 4.167874 4.416633 11.330328 4.285454 27 C 4.038092 4.526794 5.178833 11.552572 4.491589 28 C 5.010345 4.954128 6.520976 12.879342 5.160711 29 C 5.603924 5.081528 7.184861 13.934205 5.624047 30 C 5.332526 4.753858 6.661157 13.758780 5.454136 31 C 4.410853 4.285665 5.338138 12.518361 4.806612 32 H 2.093596 2.144069 6.857742 10.847323 1.077169 33 H 3.225082 2.145468 6.092306 12.480950 3.138945 34 H 3.454153 5.367752 1.993142 8.157962 4.693506 35 H 5.072977 5.879988 3.315347 10.917316 6.017467 36 H 7.319840 8.950332 3.339854 7.701902 8.556289 37 H 7.536421 9.447082 4.069757 5.620791 8.769203 38 H 8.765124 10.843078 5.823335 3.479608 9.938016 39 H 7.111865 9.369816 4.865103 3.484919 8.239564 40 H 5.537822 7.720480 2.495071 5.635459 6.796477 41 H 3.975163 4.881317 4.934008 10.780685 4.541428 42 H 6.516881 5.768600 8.253556 14.943452 6.392971 43 H 6.087967 5.234858 7.413551 14.645066 6.117987 44 H 3.279278 3.905401 3.766904 10.645115 4.105478 45 H 2.600899 4.193049 2.688219 8.939085 3.801600 46 H 5.621116 7.058348 2.928420 9.534944 6.702697 47 H 6.657405 7.844356 3.442937 10.479392 7.722572 48 H 5.897771 6.796855 4.135518 11.231568 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059152 4.642814 4.775069 3.904006 4.685371 18 C 6.701570 4.261749 4.243118 3.657464 4.328557 19 C 10.729667 8.843144 8.893760 8.885360 9.193358 20 C 7.539968 5.241853 5.256238 4.914149 5.440380 21 C 8.506252 6.291198 6.504407 6.129365 6.731582 22 C 9.463008 7.367325 7.566657 7.320514 7.834367 23 C 9.560933 7.552860 7.595342 7.511086 7.870380 24 C 8.713053 6.706166 6.560964 6.562508 6.804672 25 C 7.668906 5.507057 5.307310 5.204433 5.504003 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033646 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928163 5.584982 5.825536 4.937372 5.690482 37 H 8.663920 6.452974 6.799766 6.301022 7.018445 38 H 10.278349 8.231740 8.528919 8.252389 8.813456 39 H 9.030804 7.163027 6.898077 7.032289 7.137694 40 H 7.144239 5.017017 4.583703 4.572024 4.725228 41 H 4.483905 3.885449 2.719273 3.784178 3.663079 42 H 5.422492 6.151550 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743219 27 C 4.831429 7.193722 6.540891 10.560149 7.378072 28 C 6.074135 8.471122 7.884686 11.904878 8.754095 29 C 6.521385 8.909122 8.511749 12.921325 9.526841 30 C 5.825329 8.127925 7.909868 12.698405 9.050876 31 C 4.495995 6.775063 6.558800 11.439567 7.717103 32 H 7.044166 8.467650 7.696367 10.057652 7.993666 33 H 5.482359 7.202600 7.028122 11.452175 8.018998 34 H 2.496701 4.242056 3.231403 7.103544 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283600 9.830544 6.939757 42 H 7.578837 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597225 13.567630 9.808976 44 H 3.048887 4.665097 4.601942 9.545439 5.747014 45 H 2.623882 3.921966 3.447463 7.860575 4.309529 46 H 2.745581 4.788900 4.146487 8.476579 5.019927 47 H 2.700007 4.528850 4.396405 9.376467 5.559559 48 H 3.427346 5.715000 5.377459 10.154014 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055333 9.014341 7.910073 6.698305 27 C 8.711418 9.628090 9.391617 8.171443 7.077121 28 C 10.088301 11.009970 10.756331 9.517864 8.443367 29 C 10.818251 11.836988 11.712194 10.533802 9.381858 30 C 10.271377 11.383818 11.419649 10.339554 9.106187 31 C 8.914011 10.045506 10.136032 9.105282 7.844627 32 H 8.885809 9.449499 9.195012 8.331459 7.694851 33 H 8.971349 10.023920 10.224398 9.401953 8.275188 34 H 5.160343 6.037529 5.860443 4.727912 3.549576 35 H 6.797827 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100727 8.731264 7.454522 6.457866 42 H 11.893289 12.903480 12.753145 11.555301 10.422636 43 H 10.977756 12.140526 12.261847 11.232151 9.968875 44 H 6.694120 7.868448 8.214038 7.466089 6.219117 45 H 5.285853 6.338275 6.570763 5.815843 4.650917 46 H 6.373851 7.347614 7.216197 6.058000 4.837743 47 H 6.757795 7.899583 8.039808 7.069641 5.768716 48 H 7.786303 8.873264 8.855654 7.735901 6.465820 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174314 5.768810 6.330402 6.324683 33 H 3.350759 4.241786 4.665122 4.385997 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262397 9.532877 9.935544 9.105919 37 H 8.310909 9.147160 10.505853 11.120002 10.450216 38 H 10.030571 10.650323 12.032890 12.827331 12.325720 39 H 8.136507 8.216122 9.515019 10.625663 10.571216 40 H 5.880862 6.139368 7.486956 8.480744 8.301541 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335167 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756709 9.312482 8.044092 5.277442 5.197338 37 H 9.075150 9.309781 9.028956 5.700653 6.818894 38 H 10.973157 10.250786 10.820448 7.063407 8.932381 39 H 9.408849 8.362964 9.784401 4.992153 8.045143 40 H 7.096872 7.194333 7.758599 2.737983 5.590533 41 H 3.357738 5.078003 4.935939 3.150641 4.414765 42 H 3.376615 7.020056 5.159077 6.903258 5.942121 43 H 2.128750 7.008721 3.760248 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380891 3.252351 46 H 4.351819 7.433071 6.367177 2.574655 3.053682 47 H 4.501207 8.585470 6.689745 3.864962 2.512793 48 H 3.200030 7.614888 5.754176 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843682 10.146953 7.394902 5.468652 42 H 10.990615 12.198385 13.898504 11.608722 9.502237 43 H 9.597977 11.071208 13.048292 11.517971 9.210523 44 H 5.527592 6.687969 8.667971 8.014711 5.811935 45 H 4.821165 5.458648 7.180072 6.351124 4.310369 46 H 5.805921 6.817175 8.371372 6.278922 3.955894 47 H 5.431201 6.953959 8.829569 7.477556 5.104166 48 H 6.719108 8.079164 9.864367 7.988272 5.618647 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380070 6.439972 6.187655 4.649091 4.322117 47 H 4.729279 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677535504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279249231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000039 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000292 0.000001357 -0.000000058 2 9 0.000001285 0.000001722 0.000000629 3 9 0.000000329 0.000000346 0.000000204 4 8 -0.000000072 -0.000000189 -0.000000075 5 7 0.000001372 -0.000000566 0.000000849 6 7 0.000001150 -0.000000928 0.000000557 7 7 0.000002694 -0.000000639 0.000001190 8 7 -0.000000628 0.000000169 -0.000000486 9 7 -0.000002482 -0.000003323 -0.000001199 10 6 0.000001888 -0.000001086 0.000000796 11 6 0.000002144 -0.000000215 0.000001007 12 6 0.000001040 0.000000361 0.000000464 13 6 0.000000217 0.000000398 0.000000178 14 6 -0.000000070 0.000001134 -0.000000072 15 6 -0.000000792 0.000001333 -0.000000367 16 6 -0.000000191 0.000000816 0.000000024 17 6 -0.000000775 0.000000745 -0.000000249 18 6 -0.000000791 0.000000147 -0.000000553 19 6 -0.000002074 -0.000002761 -0.000000952 20 6 -0.000001102 -0.000000723 -0.000000490 21 6 -0.000001191 -0.000000894 -0.000000430 22 6 -0.000001556 -0.000001573 -0.000000737 23 6 -0.000001740 -0.000002126 -0.000000769 24 6 -0.000001725 -0.000001851 -0.000000777 25 6 -0.000001381 -0.000001170 -0.000000775 26 6 0.000000602 0.000000706 0.000000328 27 6 0.000000347 0.000000380 0.000000215 28 6 0.000000656 0.000000694 0.000000165 29 6 0.000001074 0.000001279 0.000000528 30 6 0.000001316 0.000001636 0.000000629 31 6 0.000001111 0.000001380 0.000000445 32 1 0.000001949 -0.000001864 0.000000934 33 1 0.000002172 0.000000575 0.000001011 34 1 -0.000000333 -0.000000357 -0.000000174 35 1 0.000000223 0.000001601 0.000000109 36 1 -0.000000712 0.000000752 -0.000000339 37 1 -0.000000957 -0.000000531 -0.000000453 38 1 -0.000001553 -0.000001731 -0.000000722 39 1 -0.000001938 -0.000002251 -0.000000942 40 1 -0.000001383 -0.000001004 -0.000000642 41 1 0.000000005 -0.000000101 0.000000019 42 1 0.000001261 0.000001484 0.000000596 43 1 0.000001695 0.000002115 0.000000791 44 1 0.000001226 0.000000737 0.000000587 45 1 0.000000723 -0.000000145 0.000000322 46 1 -0.000001082 0.000000824 -0.000000510 47 1 -0.000001056 0.000001780 -0.000000509 48 1 -0.000000604 0.000001555 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001115 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 0.000000054 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -4.59D-11 DEPred=-2.06D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.78403713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-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 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.553716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092287 6.695096 2 9 0 -1.721942 11.017716 3.033572 3 9 0 2.311669 9.208261 -0.085590 4 8 0 1.182230 8.320715 4.471590 5 7 0 1.081388 11.279530 4.988726 6 7 0 2.355803 11.068384 5.374960 7 7 0 2.181707 13.006221 4.224077 8 7 0 -0.474765 7.323561 6.509814 9 7 0 3.565068 4.010554 12.040682 10 6 0 2.971531 12.130612 4.894058 11 6 0 0.999585 12.431906 4.301567 12 6 0 0.044971 10.310223 5.235653 13 6 0 0.064273 9.133274 4.230944 14 6 0 -1.252585 8.310146 4.388835 15 6 0 -1.247091 7.079956 3.480824 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169447 7.369961 8.065338 18 6 0 -0.874239 7.027267 7.792968 19 6 0 2.814070 4.523586 11.322369 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192572 6.308576 10.084385 22 6 0 0.700478 5.696678 10.942104 23 6 0 1.887086 5.154654 10.438773 24 6 0 2.164398 5.234408 9.071836 25 6 0 1.261889 5.845979 8.221764 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217010 9.191699 1.985633 28 6 0 1.306602 9.651800 0.684944 29 6 0 0.400631 10.547848 0.149008 30 6 0 -0.631537 11.001404 0.958245 31 6 0 -0.717791 10.539232 2.255860 32 1 0 4.028155 12.282144 5.038556 33 1 0 0.071189 12.800426 3.897897 34 1 0 1.026350 7.880755 5.322891 35 1 0 -2.084118 8.960754 4.117931 36 1 0 -2.727440 7.222451 8.973522 37 1 0 -1.096435 6.741374 10.489462 38 1 0 0.491408 5.641097 12.000454 39 1 0 3.081929 4.815746 8.684657 40 1 0 1.469433 5.903042 7.163676 41 1 0 1.944181 8.496015 2.372372 42 1 0 0.507742 10.882992 -0.871668 43 1 0 -1.364381 11.708313 0.598528 44 1 0 -0.909873 10.827905 5.198370 45 1 0 0.190827 9.913838 6.237838 46 1 0 -0.389468 6.452577 3.715213 47 1 0 -2.156679 6.498627 3.621136 48 1 0 -1.184066 7.378487 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832643 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378428 3.427803 5.617155 3.005360 0.000000 6 N 6.183127 4.702411 5.768848 3.121384 1.348293 7 N 7.488916 4.539816 5.745835 4.797311 2.185601 8 N 2.551584 5.223647 7.403759 2.809680 4.514976 9 N 9.329652 12.576997 13.252684 9.030313 10.427692 10 C 7.350869 5.169975 5.811407 4.230295 2.075077 11 C 6.306642 3.318803 5.600054 4.118758 1.344191 12 C 3.965650 2.910617 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063980 5.790595 2.436244 3.824204 15 C 3.753783 3.991425 5.469347 2.902188 5.033091 16 C 1.732903 4.200386 7.107850 2.962343 4.296553 17 C 1.712920 6.230975 9.481422 5.005267 5.942911 18 C 2.538949 6.268503 8.773734 4.115048 5.456188 19 C 8.173508 11.465308 12.342614 8.000891 9.421253 20 C 3.976223 7.543763 9.507657 4.791883 6.230385 21 C 4.690740 8.615622 10.867741 6.119008 7.231811 22 C 6.061744 9.834961 11.684913 6.998943 8.170437 23 C 6.750408 10.111260 11.286018 6.791762 8.238098 24 C 6.282667 9.220137 9.983568 5.626029 7.374835 25 C 4.970315 7.909959 9.023253 4.493825 6.325234 26 C 5.199214 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634351 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606817 29 C 7.731755 3.612035 2.345548 4.925011 4.941827 30 C 6.820825 2.344404 3.601030 4.776969 4.388193 31 C 5.519021 1.357241 4.053578 3.666246 3.354645 32 H 8.264895 6.219514 6.217069 4.910566 3.113062 33 H 6.230827 2.672159 5.813051 4.650952 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353317 6.087182 3.347201 4.019382 36 H 2.444968 7.120258 10.554789 6.062928 6.844388 37 H 4.413351 8.617927 11.381232 6.625815 7.456264 38 H 6.757349 10.686998 12.732260 8.021308 9.016891 39 H 7.105371 9.668318 9.838939 5.800310 7.709901 40 H 4.910265 7.307704 8.011597 3.629732 5.812711 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901740 43 H 7.252872 2.556210 4.497958 5.741225 5.043757 44 H 3.699636 2.319878 6.397016 3.345311 2.052568 45 H 3.617301 3.891600 6.706828 2.576927 2.053897 46 H 4.227859 4.804229 5.416275 2.555832 5.204299 47 H 3.541552 4.577815 6.406876 3.897639 5.934005 48 H 4.647238 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676381 0.000000 9 N 9.783002 11.997293 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833368 0.000000 11 C 2.202429 1.316532 5.757191 11.721552 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210067 4.413988 2.959539 9.974459 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135380 10.288308 6.730760 16 C 4.958173 6.459734 1.300751 8.866554 6.177225 17 C 6.433844 8.090442 2.300817 7.744265 7.690934 18 C 5.710565 7.604188 1.376174 6.844785 7.016962 19 C 8.855284 11.078842 6.466605 1.158954 9.960664 20 C 6.186060 8.270713 2.455428 5.378700 7.481498 21 C 7.164402 9.210801 3.726579 4.819529 8.417075 22 C 7.911284 10.037696 4.865506 3.500823 9.117678 23 C 7.799621 10.017802 5.071412 2.586639 8.976852 24 C 6.909327 9.159812 4.230094 3.503390 8.103266 25 C 6.047681 8.252068 2.851314 4.822609 7.313899 26 C 3.657757 4.167875 4.416632 11.330322 4.285464 27 C 4.038110 4.526792 5.178828 11.552561 4.491602 28 C 5.010368 4.954131 6.520972 12.879329 5.160731 29 C 5.603948 5.081537 7.184858 13.934195 5.624071 30 C 5.332547 4.753871 6.661157 13.758775 5.454157 31 C 4.410869 4.285674 5.338139 12.518357 4.806629 32 H 2.093596 2.144069 6.857728 10.847278 1.077169 33 H 3.225081 2.145468 6.092309 12.480946 3.138945 34 H 3.454147 5.367742 1.993137 8.157957 4.693497 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319849 8.950360 3.339854 7.701910 8.556304 37 H 7.536517 9.447200 4.069769 5.620789 8.769310 38 H 8.765191 10.843164 5.823341 3.479609 9.938092 39 H 7.111739 9.369688 4.865095 3.484920 8.239423 40 H 5.537681 7.720345 2.495058 5.635458 6.796330 41 H 3.975179 4.881310 4.934001 10.780670 4.541436 42 H 6.516906 5.768612 8.253553 14.943441 6.392997 43 H 6.087987 5.234875 7.413553 14.645063 6.118011 44 H 3.279277 3.905404 3.766913 10.645122 4.105479 45 H 2.600895 4.193050 2.688218 8.939087 3.801598 46 H 5.621116 7.058338 2.928426 9.534950 6.702691 47 H 6.657407 7.844355 3.442936 10.479392 7.722573 48 H 5.897781 6.796855 4.135521 11.231573 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059180 4.642834 4.775076 3.904005 4.685362 18 C 6.701583 4.261761 4.243122 3.657464 4.328554 19 C 10.729657 8.843144 8.893757 8.885360 9.193361 20 C 7.539975 5.241862 5.256240 4.914150 5.440379 21 C 8.506315 6.291249 6.504434 6.129372 6.731572 22 C 9.463059 7.367366 7.566678 7.320520 7.834360 23 C 9.560928 7.552863 7.595341 7.511086 7.870382 24 C 8.712992 6.706129 6.560939 6.562502 6.804684 25 C 7.668845 5.507016 5.307281 5.204425 5.504016 26 C 3.275488 2.527000 1.516899 2.515761 3.005632 27 C 3.988705 3.631446 2.524607 3.556883 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599149 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639662 7.570832 33 H 1.077347 2.826905 3.682251 4.707017 5.885201 34 H 4.664418 2.621647 1.920090 2.500077 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928196 5.585003 5.825543 4.937371 5.690472 37 H 8.664035 6.453062 6.799815 6.301038 7.018429 38 H 10.278433 8.231803 8.528952 8.252398 8.813443 39 H 9.030699 7.162962 6.898033 7.032278 7.137712 40 H 7.144123 5.016933 4.583644 4.572010 4.725254 41 H 4.483893 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091804 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276216 6.743219 27 C 4.831426 7.193722 6.540889 10.560139 7.378067 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909127 8.511750 12.921316 9.526840 30 C 5.825332 8.127934 7.909873 12.698401 9.050879 31 C 4.495998 6.775074 6.558806 11.439564 7.717107 32 H 7.044162 8.467657 7.696361 10.057611 7.993651 33 H 5.482369 7.202636 7.028142 11.452173 8.019012 34 H 2.496699 4.242057 3.231402 7.103539 3.825669 35 H 2.116862 4.256751 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113353 6.283595 9.830531 6.939749 42 H 7.578837 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673101 8.597232 13.567628 9.808981 44 H 3.048899 4.665127 4.601962 9.545447 5.747031 45 H 2.623882 3.921984 3.447475 7.860578 4.309539 46 H 2.745582 4.788894 4.146487 8.476585 5.019929 47 H 2.700003 4.528832 4.396395 9.376466 5.559552 48 H 3.427346 5.714991 5.377458 10.154019 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055352 9.014338 7.910046 6.698276 27 C 8.711436 9.628103 9.391609 8.171412 7.077089 28 C 10.088318 11.009983 10.756322 9.517832 8.443336 29 C 10.818273 11.837005 11.712188 10.533773 9.381829 30 C 10.271405 11.383840 11.419647 10.339528 9.106161 31 C 8.914041 10.045530 10.136032 9.105257 7.844601 32 H 8.885856 9.449533 9.194979 8.331358 7.694755 33 H 8.971417 10.023977 10.224401 9.401904 8.275139 34 H 5.160363 6.037545 5.860439 4.727885 3.549543 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100735 8.731252 7.454488 6.457832 42 H 11.893310 12.903496 12.753138 11.555271 10.422607 43 H 10.977786 12.140551 12.261848 11.232127 9.968850 44 H 6.694177 7.868495 8.214048 7.466063 6.219088 45 H 5.285909 6.338321 6.570767 5.815806 4.650872 46 H 6.373842 7.347607 7.216202 6.058018 4.837762 47 H 6.757768 7.899560 8.039806 7.069659 5.768738 48 H 7.786297 8.873260 8.855658 7.735912 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174629 5.174333 5.768838 6.330433 6.324710 33 H 3.350743 4.241765 4.665100 4.385978 3.517365 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235585 8.262398 9.532878 9.935549 9.105929 37 H 8.310957 9.147199 10.505891 11.120047 10.450267 38 H 10.030603 10.650348 12.032915 12.827361 12.325756 39 H 8.136460 8.216071 9.514968 10.625613 10.571170 40 H 5.880806 6.139309 7.486900 8.480691 8.301490 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359565 3.615938 4.721674 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771060 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335158 5.210193 0.000000 35 H 2.797455 7.017054 4.408723 3.506186 0.000000 36 H 7.756721 9.312492 8.044134 5.277444 5.197338 37 H 9.075203 9.309884 9.029075 5.700690 6.818913 38 H 10.973195 10.250859 10.820536 7.063432 8.932392 39 H 9.408804 8.362805 9.784311 4.992109 8.045130 40 H 7.096821 7.194174 7.758499 2.737912 5.590518 41 H 3.357738 5.078017 4.935917 3.150637 4.414765 42 H 3.376615 7.020091 5.159058 6.903256 5.942124 43 H 2.128750 7.008750 3.760240 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433066 6.367163 2.574657 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512795 48 H 3.200024 7.614899 5.754164 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843713 10.146973 7.394848 5.468591 42 H 10.990620 12.198429 13.898534 11.608672 9.502184 43 H 9.597990 11.071263 13.048332 11.517927 9.210475 44 H 5.527623 6.688064 8.668039 8.014658 5.811868 45 H 4.821184 5.458744 7.180140 6.351058 4.310278 46 H 5.805914 6.817159 8.371359 6.278948 3.955932 47 H 5.431181 6.953916 8.829535 7.477590 5.104214 48 H 6.719098 8.079155 9.864359 7.988289 5.618669 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182253 6.118875 1.768489 0.000000 46 H 3.380055 6.439956 6.187644 4.649093 4.322118 47 H 4.729273 6.819610 6.074926 4.773346 4.901181 48 H 3.322474 5.107257 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674284246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275998041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000046 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000162 0.000001461 -0.000000176 2 9 0.000001370 0.000001668 0.000000608 3 9 0.000000418 0.000000327 0.000000140 4 8 -0.000000143 -0.000000213 -0.000000018 5 7 0.000001583 0.000000040 0.000000497 6 7 0.000001570 -0.000001181 0.000000733 7 7 0.000002023 -0.000000708 0.000001035 8 7 -0.000000655 0.000000164 -0.000000100 9 7 -0.000002305 -0.000003392 -0.000001029 10 6 0.000001935 -0.000001458 0.000001032 11 6 0.000001987 0.000000120 0.000000960 12 6 0.000000843 0.000000036 0.000000421 13 6 0.000000448 0.000000502 0.000000119 14 6 -0.000000165 0.000001083 -0.000000033 15 6 -0.000000730 0.000001333 -0.000000354 16 6 -0.000000499 0.000000860 -0.000000369 17 6 -0.000000444 0.000000597 -0.000000342 18 6 -0.000000796 -0.000000037 -0.000000176 19 6 -0.000002223 -0.000002773 -0.000001076 20 6 -0.000001172 -0.000000618 -0.000000575 21 6 -0.000001169 -0.000000856 -0.000000686 22 6 -0.000001428 -0.000001561 -0.000000681 23 6 -0.000001838 -0.000002007 -0.000000908 24 6 -0.000001778 -0.000001899 -0.000000836 25 6 -0.000001463 -0.000001197 -0.000000546 26 6 0.000000588 0.000000783 0.000000222 27 6 0.000000378 0.000000419 0.000000111 28 6 0.000000551 0.000000650 0.000000425 29 6 0.000001089 0.000001307 0.000000475 30 6 0.000001320 0.000001640 0.000000600 31 6 0.000001019 0.000001337 0.000000570 32 1 0.000002042 -0.000001837 0.000000952 33 1 0.000002373 0.000000480 0.000001129 34 1 -0.000000345 -0.000000306 -0.000000141 35 1 0.000000246 0.000001634 0.000000101 36 1 -0.000000675 0.000000740 -0.000000317 37 1 -0.000000946 -0.000000458 -0.000000442 38 1 -0.000001522 -0.000001696 -0.000000720 39 1 -0.000002011 -0.000002268 -0.000000901 40 1 -0.000001403 -0.000001051 -0.000000666 41 1 -0.000000030 -0.000000059 -0.000000034 42 1 0.000001257 0.000001496 0.000000580 43 1 0.000001695 0.000002113 0.000000795 44 1 0.000001210 0.000000710 0.000000558 45 1 0.000000752 -0.000000086 0.000000375 46 1 -0.000001110 0.000000814 -0.000000528 47 1 -0.000001087 0.000001778 -0.000000510 48 1 -0.000000602 0.000001567 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001116 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 0.000000061 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= 2.68D-11 DEPred=-2.55D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.15552433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.76303. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.85975 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1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 -0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 0.00000 -0.00000 1.89574 A38 1.89502 0.00000 -0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 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0.00000 -0.00000 -3.14013 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.23289 0.00000 0.00001 -0.00000 0.00001 1.23290 D31 -2.93660 0.00000 0.00001 -0.00000 0.00001 -2.93659 D32 -0.82672 0.00000 0.00001 -0.00000 0.00001 -0.82672 D33 -2.93930 0.00000 0.00001 -0.00000 0.00001 -2.93929 D34 -0.82560 0.00000 0.00001 -0.00000 0.00001 -0.82560 D35 1.28428 0.00000 0.00000 -0.00000 0.00000 1.28428 D36 -0.85596 0.00000 0.00001 -0.00000 0.00001 -0.85596 D37 1.25773 0.00000 0.00001 -0.00000 0.00001 1.25774 D38 -2.91558 -0.00000 0.00000 0.00000 0.00000 -2.91557 D39 -0.97090 -0.00000 0.00000 -0.00000 0.00000 -0.97090 D40 1.15429 0.00000 0.00000 -0.00000 0.00000 1.15429 D41 -3.06637 -0.00000 0.00000 0.00000 0.00000 -3.06637 D42 -3.07779 0.00000 0.00000 -0.00000 0.00000 -3.07779 D43 -0.95259 0.00000 0.00000 -0.00000 0.00000 -0.95259 D44 1.10993 -0.00000 0.00000 -0.00000 0.00000 1.10993 D45 1.08002 0.00000 0.00000 -0.00000 0.00000 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D82 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00252 D83 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D95 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 -0.00000 0.00000 -0.00000 0.00062 D98 -3.13372 0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.818005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092276 6.695087 2 9 0 -1.721944 11.017709 3.033576 3 9 0 2.311681 9.208285 -0.085586 4 8 0 1.182235 8.320712 4.471588 5 7 0 1.081379 11.279530 4.988729 6 7 0 2.355798 11.068387 5.374950 7 7 0 2.181682 13.006235 4.224088 8 7 0 -0.474761 7.323553 6.509808 9 7 0 3.565059 4.010552 12.040690 10 6 0 2.971517 12.130623 4.894053 11 6 0 0.999563 12.431913 4.301583 12 6 0 0.044969 10.310215 5.235655 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252580 8.310137 4.388829 15 6 0 -1.247078 7.079948 3.480816 16 6 0 -1.420928 7.886512 5.817134 17 6 0 -2.169445 7.369953 8.065331 18 6 0 -0.874236 7.027262 7.792963 19 6 0 2.814062 4.523584 11.322375 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192543 6.308635 10.084392 22 6 0 0.700504 5.696737 10.942114 23 6 0 1.887082 5.154653 10.438776 24 6 0 2.164367 5.234346 9.071830 25 6 0 1.261861 5.845918 8.221755 26 6 0 0.183831 9.635117 2.804466 27 6 0 1.217018 9.191709 1.985634 28 6 0 1.306610 9.651816 0.684947 29 6 0 0.400636 10.547862 0.149014 30 6 0 -0.631535 11.001410 0.958251 31 6 0 -0.717789 10.539233 2.255863 32 1 0 4.028141 12.282160 5.038543 33 1 0 0.071162 12.800431 3.897923 34 1 0 1.026357 7.880751 5.322888 35 1 0 -2.084114 8.960743 4.117923 36 1 0 -2.727438 7.222439 8.973515 37 1 0 -1.096381 6.741484 10.489471 38 1 0 0.491456 5.641204 12.000470 39 1 0 3.081875 4.815638 8.684646 40 1 0 1.469383 5.902936 7.163660 41 1 0 1.944191 8.496026 2.372372 42 1 0 0.507747 10.883012 -0.871661 43 1 0 -1.364382 11.708318 0.598536 44 1 0 -0.909879 10.827891 5.198376 45 1 0 0.190830 9.913828 6.237839 46 1 0 -0.389456 6.452570 3.715209 47 1 0 -2.156667 6.498619 3.621121 48 1 0 -1.184046 7.378481 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832634 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216151 4.778208 0.000000 5 N 5.378422 3.427798 5.617150 3.005364 0.000000 6 N 6.183128 4.702402 5.768829 3.121383 1.348293 7 N 7.488907 4.539808 5.745834 4.797319 2.185601 8 N 2.551585 5.223643 7.403763 2.809681 4.514976 9 N 9.329649 12.576993 13.252697 9.030318 10.427697 10 C 7.350867 5.169965 5.811390 4.230299 2.075077 11 C 6.306631 3.318798 5.600061 4.118767 1.344191 12 C 3.965644 2.910616 5.887941 2.415636 1.440378 13 C 3.993361 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753786 3.991426 5.469352 2.902186 5.033090 16 C 1.732903 4.200381 7.107852 2.962344 4.296553 17 C 1.712920 6.230966 9.481425 5.005267 5.942906 18 C 2.538949 6.268496 8.773737 4.115048 5.456184 19 C 8.173506 11.465304 12.342625 8.000895 9.421256 20 C 3.976222 7.543756 9.507662 4.791884 6.230382 21 C 4.690739 8.615593 10.867730 6.118990 7.231767 22 C 6.061743 9.834936 11.684906 6.998930 8.170400 23 C 6.750405 10.111255 11.286028 6.791765 8.238100 24 C 6.282664 9.220152 9.983594 5.626052 7.374877 25 C 4.970312 7.909976 9.023278 4.493851 6.325280 26 C 5.199212 2.365593 3.614185 2.346011 2.877620 27 C 6.351657 3.615239 2.342758 2.634352 3.660051 28 C 7.500377 4.068644 1.341868 4.015713 4.606812 29 C 7.731752 3.612035 2.345549 4.925012 4.941821 30 C 6.820820 2.344404 3.601030 4.776969 4.388186 31 C 5.519015 1.357241 4.053578 3.666246 3.354639 32 H 8.264895 6.219502 6.217045 4.910569 3.113062 33 H 6.230809 2.672158 5.813071 4.650963 2.126861 34 H 4.165295 4.757585 5.715418 0.970864 3.415609 35 H 2.839519 2.353314 6.087181 3.347200 4.019381 36 H 2.444970 7.120250 10.554791 6.062928 6.844384 37 H 4.413351 8.617877 11.381205 6.625781 7.456183 38 H 6.757349 10.686961 12.732244 8.021285 9.016831 39 H 7.105369 9.668349 9.838980 5.800348 7.709973 40 H 4.910260 7.307741 8.011640 3.629787 5.812800 41 H 6.505546 4.498513 2.585328 2.240094 3.916333 42 H 8.755660 4.498949 2.583950 5.964111 5.901733 43 H 7.252866 2.556210 4.497958 5.741225 5.043749 44 H 3.699624 2.319880 6.397017 3.345311 2.052568 45 H 3.617300 3.891601 6.706825 2.576926 2.053897 46 H 4.227860 4.804232 5.416286 2.555832 5.204301 47 H 3.541559 4.577813 6.406879 3.897638 5.934004 48 H 4.647243 3.726994 4.682560 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676383 0.000000 9 N 9.783017 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833387 0.000000 11 C 2.202429 1.316532 5.757190 11.721556 2.080961 12 C 2.436013 3.585712 3.288425 9.918936 3.463417 13 C 3.210062 4.413990 2.959538 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886924 3.135380 10.288309 6.730758 16 C 4.958177 6.459734 1.300751 8.866554 6.177227 17 C 6.433847 8.090434 2.300817 7.744262 7.690935 18 C 5.710569 7.604185 1.376174 6.844784 7.016965 19 C 8.855298 11.078851 6.466605 1.158954 9.960680 20 C 6.186066 8.270712 2.455428 5.378699 7.481504 21 C 7.164364 9.210752 3.726574 4.819529 8.417032 22 C 7.911253 10.037655 4.865502 3.500823 9.117644 23 C 7.799633 10.017808 5.071412 2.586639 8.976865 24 C 6.909384 9.159866 4.230099 3.503390 8.103329 25 C 6.047741 8.252124 2.851320 4.822609 7.313962 26 C 3.657745 4.167874 4.416632 11.330325 4.285455 27 C 4.038095 4.526793 5.178830 11.552569 4.491591 28 C 5.010349 4.954128 6.520974 12.879338 5.160714 29 C 5.603929 5.081530 7.184859 13.934201 5.624052 30 C 5.332530 4.753862 6.661156 13.758777 5.454140 31 C 4.410856 4.285667 5.338137 12.518358 4.806615 32 H 2.093596 2.144069 6.857735 10.847304 1.077169 33 H 3.225081 2.145468 6.092305 12.480943 3.138945 34 H 3.454149 5.367748 1.993140 8.157960 4.693502 35 H 5.072977 5.879990 3.315346 10.917315 6.017468 36 H 7.319854 8.950352 3.339854 7.701903 8.556306 37 H 7.536441 9.447107 4.069758 5.620791 8.769225 38 H 8.765135 10.843093 5.823336 3.479608 9.938029 39 H 7.111831 9.369782 4.865102 3.484919 8.239526 40 H 5.537788 7.720448 2.495070 5.635459 6.796441 41 H 3.975165 4.881315 4.934005 10.780681 4.541429 42 H 6.516886 5.768603 8.253554 14.943449 6.392977 43 H 6.087971 5.234862 7.413551 14.645064 6.117992 44 H 3.279278 3.905402 3.766904 10.645113 4.105479 45 H 2.600898 4.193050 2.688216 8.939081 3.801600 46 H 5.621114 7.058345 2.928425 9.534950 6.702694 47 H 6.657405 7.844355 3.442940 10.479397 7.722571 48 H 5.897771 6.796854 4.135520 11.231573 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059168 4.642827 4.775074 3.904006 4.685365 18 C 6.701575 4.261753 4.243119 3.657464 4.328556 19 C 10.729659 8.843140 8.893758 8.885360 9.193362 20 C 7.539969 5.241855 5.256238 4.914149 5.440381 21 C 8.506264 6.291208 6.504412 6.129366 6.731581 22 C 9.463016 7.367332 7.566661 7.320515 7.834367 23 C 9.560928 7.552858 7.595341 7.511086 7.870383 24 C 8.713035 6.706156 6.560958 6.562508 6.804678 25 C 7.668890 5.507047 5.307303 5.204432 5.504008 26 C 3.275492 2.526999 1.516899 2.515761 3.005634 27 C 3.988712 3.631445 2.524607 3.556885 3.573076 28 C 4.572009 4.768036 3.792937 4.697690 4.577413 29 C 4.599151 5.104596 4.333169 5.071150 5.083532 30 C 3.985560 4.385384 3.832051 4.404260 4.703200 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120547 4.448941 5.126397 6.639661 7.570829 33 H 1.077347 2.826905 3.682258 4.707019 5.885207 34 H 4.664424 2.621646 1.920090 2.500078 3.033649 35 H 4.646700 2.757426 2.158268 1.090012 2.154976 36 H 7.928184 5.584997 5.825541 4.937372 5.690475 37 H 8.663944 6.452992 6.799775 6.301024 7.018441 38 H 10.278364 8.231752 8.528925 8.252390 8.813455 39 H 9.030776 7.163010 6.898066 7.032288 7.137702 40 H 7.144212 5.016998 4.583690 4.572023 4.725237 41 H 4.483902 3.885450 2.719273 3.784177 3.663075 42 H 5.422492 6.151550 5.412470 6.114833 6.040427 43 H 4.452458 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166502 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447905 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835237 6.192381 5.727610 10.276218 6.743218 27 C 4.831428 7.193723 6.540890 10.560146 7.378070 28 C 6.074134 8.471123 7.884685 11.904875 8.754094 29 C 6.521385 8.909125 8.511750 12.921322 9.526841 30 C 5.825330 8.127929 7.909870 12.698403 9.050876 31 C 4.495996 6.775069 6.558802 11.439565 7.717103 32 H 7.044166 8.467661 7.696368 10.057635 7.993661 33 H 5.482363 7.202618 7.028129 11.452170 8.019000 34 H 2.496701 4.242059 3.231403 7.103541 3.825670 35 H 2.116862 4.256751 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931925 37 H 4.821530 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854062 7.113356 6.283598 9.830541 6.939754 42 H 7.578837 9.968890 9.583965 13.944745 10.595663 43 H 6.468629 8.673095 8.597227 13.567628 9.808977 44 H 3.048892 4.665113 4.601949 9.545438 5.747018 45 H 2.623884 3.921980 3.447469 7.860572 4.309531 46 H 2.745580 4.788895 4.146487 8.476584 5.019929 47 H 2.700006 4.528840 4.396402 9.376472 5.559559 48 H 3.427346 5.714995 5.377458 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012768 9.055336 9.014339 7.910067 6.698298 27 C 8.711421 9.628092 9.391615 8.171436 7.077113 28 C 10.088304 11.009972 10.756328 9.517856 8.443360 29 C 10.818255 11.836990 11.712192 10.533795 9.381851 30 C 10.271382 11.383822 11.419648 10.339548 9.106181 31 C 8.914017 10.045510 10.136031 9.105275 7.844621 32 H 8.885817 9.449503 9.194999 8.331430 7.694826 33 H 8.971363 10.023930 10.224395 9.401939 8.275176 34 H 5.160347 6.037532 5.860441 4.727905 3.549568 35 H 6.797828 8.060857 8.379135 7.515105 6.143217 36 H 2.914581 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100728 8.731261 7.454513 6.457858 42 H 11.893293 12.903483 12.753142 11.555294 10.422629 43 H 10.977761 12.140530 12.261846 11.232145 9.968869 44 H 6.694131 7.868456 8.214038 7.466081 6.219110 45 H 5.285864 6.338283 6.570760 5.815832 4.650906 46 H 6.373851 7.347615 7.216201 6.058008 4.837750 47 H 6.757791 7.899580 8.039811 7.069649 5.768724 48 H 7.786302 8.873265 8.855657 7.735907 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174316 5.768815 6.330408 6.324688 33 H 3.350756 4.241782 4.665118 4.385994 3.517376 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032101 36 H 7.235583 8.262399 9.532878 9.935547 9.105925 37 H 8.310918 9.147167 10.505860 11.120010 10.450225 38 H 10.030577 10.650327 12.032894 12.827336 12.325726 39 H 8.136496 8.216110 9.515008 10.625651 10.571205 40 H 5.880850 6.139355 7.486943 8.480733 8.301530 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359571 3.615947 4.721685 5.487569 5.324600 47 H 3.997809 4.616200 5.527935 5.915378 5.449040 48 H 2.664452 3.042315 3.799657 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417716 5.335162 5.210199 0.000000 35 H 2.797452 7.017051 4.408721 3.506188 0.000000 36 H 7.756716 9.312498 8.044115 5.277445 5.197339 37 H 9.075160 9.309802 9.028981 5.700660 6.818897 38 H 10.973164 10.250798 10.820464 7.063412 8.932382 39 H 9.408838 8.362920 9.784377 4.992143 8.045141 40 H 7.096862 7.194294 7.758576 2.737968 5.590531 41 H 3.357738 5.078004 4.935935 3.150640 4.414765 42 H 3.376615 7.020063 5.159073 6.903257 5.942122 43 H 2.128750 7.008727 3.760247 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528476 2.456104 45 H 4.131931 4.666076 3.717796 2.380891 3.252350 46 H 4.351816 7.433067 6.367174 2.574657 3.053682 47 H 4.501206 8.585469 6.689745 3.864964 2.512794 48 H 3.200027 7.614888 5.754173 3.670510 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942074 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468956 0.000000 41 H 8.186649 8.843687 10.146956 7.394890 5.468638 42 H 10.990618 12.198393 13.898509 11.608711 9.502225 43 H 9.597984 11.071218 13.048299 11.517961 9.210513 44 H 5.527610 6.687989 8.667984 8.014697 5.811920 45 H 4.821181 5.458668 7.180084 6.351107 4.310348 46 H 5.805913 6.817172 8.371372 6.278932 3.955906 47 H 5.431189 6.953950 8.829564 7.477569 5.104181 48 H 6.719102 8.079162 9.864367 7.988280 5.618655 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380064 6.439966 6.187651 4.649092 4.322117 47 H 4.729275 6.819611 6.074925 4.773344 4.901184 48 H 3.322471 5.107260 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675900297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277614075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000031 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000044 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3331 2864. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3146 1762. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000105 0.000001319 -0.000000091 2 9 0.000001328 0.000001697 0.000000615 3 9 0.000000351 0.000000344 0.000000190 4 8 -0.000000082 -0.000000179 -0.000000042 5 7 0.000001487 -0.000000302 0.000000726 6 7 0.000001341 -0.000001051 0.000000659 7 7 0.000002398 -0.000000711 0.000001132 8 7 -0.000000549 0.000000146 -0.000000483 9 7 -0.000002424 -0.000003338 -0.000001143 10 6 0.000001892 -0.000001212 0.000000886 11 6 0.000002051 -0.000000042 0.000000943 12 6 0.000000979 0.000000258 0.000000432 13 6 0.000000293 0.000000398 0.000000158 14 6 -0.000000088 0.000001132 -0.000000015 15 6 -0.000000805 0.000001309 -0.000000367 16 6 -0.000000524 0.000000922 -0.000000225 17 6 -0.000000682 0.000000777 -0.000000314 18 6 -0.000000939 0.000000013 -0.000000189 19 6 -0.000002039 -0.000002833 -0.000000916 20 6 -0.000001114 -0.000000669 -0.000000476 21 6 -0.000001229 -0.000000934 -0.000000514 22 6 -0.000001597 -0.000001511 -0.000000704 23 6 -0.000001793 -0.000002072 -0.000000824 24 6 -0.000001716 -0.000001878 -0.000000872 25 6 -0.000001348 -0.000001128 -0.000000704 26 6 0.000000595 0.000000754 0.000000265 27 6 0.000000360 0.000000393 0.000000169 28 6 0.000000639 0.000000674 0.000000230 29 6 0.000001063 0.000001296 0.000000528 30 6 0.000001316 0.000001636 0.000000628 31 6 0.000001063 0.000001375 0.000000471 32 1 0.000001992 -0.000001863 0.000000950 33 1 0.000002261 0.000000536 0.000001069 34 1 -0.000000339 -0.000000332 -0.000000162 35 1 0.000000266 0.000001610 0.000000124 36 1 -0.000000657 0.000000760 -0.000000347 37 1 -0.000000948 -0.000000523 -0.000000460 38 1 -0.000001538 -0.000001729 -0.000000709 39 1 -0.000001943 -0.000002263 -0.000000930 40 1 -0.000001385 -0.000001025 -0.000000683 41 1 -0.000000007 -0.000000087 0.000000006 42 1 0.000001264 0.000001489 0.000000587 43 1 0.000001700 0.000002111 0.000000794 44 1 0.000001233 0.000000720 0.000000578 45 1 0.000000724 -0.000000139 0.000000354 46 1 -0.000001084 0.000000814 -0.000000527 47 1 -0.000001057 0.000001781 -0.000000507 48 1 -0.000000604 0.000001555 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000029 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= -1.82D-12 DEPred=-2.82D-11 R= 6.45D-02 Trust test= 6.45D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.68713824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97417 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 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-0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.361674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092287 6.695094 2 9 0 -1.721941 11.017716 3.033574 3 9 0 2.311670 9.208265 -0.085590 4 8 0 1.182230 8.320711 4.471588 5 7 0 1.081388 11.279528 4.988726 6 7 0 2.355804 11.068381 5.374953 7 7 0 2.181702 13.006223 4.224078 8 7 0 -0.474765 7.323559 6.509813 9 7 0 3.565067 4.010556 12.040684 10 6 0 2.971530 12.130612 4.894052 11 6 0 0.999580 12.431907 4.301572 12 6 0 0.044973 10.310220 5.235654 13 6 0 0.064274 9.133272 4.230944 14 6 0 -1.252585 8.310144 4.388834 15 6 0 -1.247091 7.079954 3.480822 16 6 0 -1.420932 7.886521 5.817140 17 6 0 -2.169447 7.369962 8.065337 18 6 0 -0.874239 7.027266 7.792967 19 6 0 2.814069 4.523588 11.322371 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192570 6.308580 10.084386 22 6 0 0.700480 5.696683 10.942105 23 6 0 1.887086 5.154655 10.438774 24 6 0 2.164396 5.234404 9.071836 25 6 0 1.261887 5.845975 8.221763 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217011 9.191700 1.985632 28 6 0 1.306604 9.651803 0.684944 29 6 0 0.400632 10.547852 0.149010 30 6 0 -0.631535 11.001406 0.958248 31 6 0 -0.717789 10.539233 2.255861 32 1 0 4.028154 12.282145 5.038545 33 1 0 0.071182 12.800428 3.897907 34 1 0 1.026351 7.880751 5.322889 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727440 7.222453 8.973522 37 1 0 -1.096432 6.741381 10.489463 38 1 0 0.491410 5.641106 12.000455 39 1 0 3.081925 4.815739 8.684657 40 1 0 1.469429 5.903034 7.163675 41 1 0 1.944182 8.496015 2.372371 42 1 0 0.507743 10.882998 -0.871666 43 1 0 -1.364379 11.708316 0.598531 44 1 0 -0.909872 10.827900 5.198373 45 1 0 0.190831 9.913833 6.237838 46 1 0 -0.389469 6.452574 3.715213 47 1 0 -2.156680 6.498627 3.621133 48 1 0 -1.184063 7.378485 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378426 3.427800 5.617153 3.005362 0.000000 6 N 6.183128 4.702407 5.768840 3.121384 1.348293 7 N 7.488913 4.539811 5.745835 4.797315 2.185601 8 N 2.551584 5.223646 7.403761 2.809681 4.514976 9 N 9.329652 12.576994 13.252687 9.030314 10.427691 10 C 7.350869 5.169970 5.811400 4.230297 2.075077 11 C 6.306638 3.318800 5.600058 4.118762 1.344191 12 C 3.965648 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753783 3.991426 5.469349 2.902188 5.033091 16 C 1.732902 4.200384 7.107851 2.962344 4.296553 17 C 1.712920 6.230972 9.481424 5.005267 5.942910 18 C 2.538949 6.268501 8.773736 4.115049 5.456187 19 C 8.173509 11.465306 12.342616 8.000892 9.421251 20 C 3.976223 7.543761 9.507659 4.791884 6.230384 21 C 4.690740 8.615619 10.867741 6.119007 7.231808 22 C 6.061744 9.834957 11.684914 6.998943 8.170433 23 C 6.750408 10.111258 11.286021 6.791762 8.238097 24 C 6.282667 9.220136 9.983572 5.626031 7.374837 25 C 4.970315 7.909959 9.023257 4.493827 6.325236 26 C 5.199213 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941825 30 C 6.820824 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264896 6.219508 6.217059 4.910568 3.113062 33 H 6.230820 2.672157 5.813061 4.650957 2.126861 34 H 4.165293 4.757586 5.715417 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444968 7.120255 10.554790 6.062928 6.844386 37 H 4.413351 8.617922 11.381231 6.625813 7.456258 38 H 6.757349 10.686993 12.732261 8.021306 9.016886 39 H 7.105372 9.668319 9.838943 5.800312 7.709905 40 H 4.910265 7.307705 8.011602 3.629735 5.812716 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901737 43 H 7.252870 2.556210 4.497958 5.741225 5.043753 44 H 3.699631 2.319879 6.397017 3.345311 2.052568 45 H 3.617301 3.891601 6.706827 2.576926 2.053897 46 H 4.227859 4.804231 5.416280 2.555833 5.204300 47 H 3.541554 4.577815 6.406878 3.897639 5.934005 48 H 4.647240 3.726993 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676382 0.000000 9 N 9.783005 11.997294 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833372 0.000000 11 C 2.202429 1.316532 5.757191 11.721550 2.080961 12 C 2.436013 3.585712 3.288427 9.918935 3.463417 13 C 3.210065 4.413989 2.959539 9.974458 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135381 10.288309 6.730760 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433846 8.090439 2.300817 7.744265 7.690935 18 C 5.710568 7.604188 1.376174 6.844785 7.016964 19 C 8.855287 11.078843 6.466606 1.158954 9.960668 20 C 6.186063 8.270713 2.455429 5.378700 7.481501 21 C 7.164403 9.210798 3.726579 4.819529 8.417075 22 C 7.911285 10.037693 4.865506 3.500823 9.117679 23 C 7.799624 10.017802 5.071412 2.586639 8.976856 24 C 6.909332 9.159816 4.230095 3.503391 8.103273 25 C 6.047687 8.252073 2.851314 4.822609 7.313905 26 C 3.657752 4.167875 4.416632 11.330322 4.285460 27 C 4.038104 4.526793 5.178829 11.552562 4.491598 28 C 5.010360 4.954130 6.520973 12.879331 5.160724 29 C 5.603939 5.081534 7.184859 13.934195 5.624062 30 C 5.332539 4.753866 6.661157 13.758774 5.454149 31 C 4.410863 4.285670 5.338139 12.518356 4.806622 32 H 2.093596 2.144069 6.857732 10.847284 1.077169 33 H 3.225081 2.145468 6.092307 12.480941 3.138945 34 H 3.454149 5.367745 1.993138 8.157957 4.693500 35 H 5.072978 5.879992 3.315346 10.917315 6.017470 36 H 7.319852 8.950356 3.339854 7.701910 8.556305 37 H 7.536516 9.447193 4.069769 5.620789 8.769307 38 H 8.765190 10.843158 5.823341 3.479609 9.938091 39 H 7.111746 9.369696 4.865096 3.484920 8.239432 40 H 5.537689 7.720353 2.495059 5.635458 6.796339 41 H 3.975174 4.881313 4.934003 10.780672 4.541434 42 H 6.516897 5.768608 8.253554 14.943442 6.392988 43 H 6.087980 5.234868 7.413552 14.645062 6.118002 44 H 3.279277 3.905403 3.766909 10.645116 4.105479 45 H 2.600896 4.193050 2.688217 8.939082 3.801599 46 H 5.621116 7.058341 2.928426 9.534951 6.702693 47 H 6.657406 7.844355 3.442938 10.479396 7.722572 48 H 5.897778 6.796855 4.135521 11.231574 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477730 17 C 7.059175 4.642831 4.775076 3.904005 4.685363 18 C 6.701580 4.261758 4.243121 3.657464 4.328555 19 C 10.729655 8.843140 8.893756 8.885360 9.193362 20 C 7.539973 5.241859 5.256240 4.914150 5.440380 21 C 8.506309 6.291244 6.504432 6.129372 6.731574 22 C 9.463054 7.367361 7.566676 7.320520 7.834361 23 C 9.560926 7.552859 7.595340 7.511086 7.870383 24 C 8.712994 6.706128 6.560939 6.562503 6.804684 25 C 7.668847 5.507015 5.307282 5.204426 5.504017 26 C 3.275490 2.527000 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573075 28 C 4.572007 4.768038 3.792937 4.697690 4.577411 29 C 4.599150 5.104597 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682254 4.707018 5.885204 34 H 4.664421 2.621646 1.920090 2.500077 3.033649 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928190 5.585000 5.825542 4.937371 5.690473 37 H 8.664026 6.453055 6.799812 6.301038 7.018431 38 H 10.278425 8.231797 8.528950 8.252398 8.813445 39 H 9.030704 7.162962 6.898034 7.032279 7.137713 40 H 7.144129 5.016934 4.583646 4.572011 4.725254 41 H 4.483898 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166498 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276215 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378069 28 C 6.074134 8.471123 7.884685 11.904868 8.754092 29 C 6.521386 8.909126 8.511751 12.921317 9.526841 30 C 5.825332 8.127933 7.909873 12.698401 9.050878 31 C 4.495998 6.775072 6.558806 11.439563 7.717106 32 H 7.044164 8.467660 7.696366 10.057618 7.993656 33 H 5.482366 7.202628 7.028137 11.452169 8.019007 34 H 2.496700 4.242058 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830533 6.939751 42 H 7.578838 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673099 8.597231 13.567627 9.808980 44 H 3.048896 4.665121 4.601957 9.545441 5.747025 45 H 2.623883 3.921983 3.447473 7.860573 4.309536 46 H 2.745581 4.788894 4.146487 8.476586 5.019930 47 H 2.700004 4.528835 4.396398 9.376470 5.559555 48 H 3.427346 5.714992 5.377458 10.154019 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014338 7.910047 6.698277 27 C 8.711436 9.628103 9.391610 8.171415 7.077092 28 C 10.088318 11.009983 10.756323 9.517835 8.443339 29 C 10.818272 11.837004 11.712188 10.533775 9.381831 30 C 10.271402 11.383838 11.419647 10.339529 9.106162 31 C 8.914038 10.045527 10.136031 9.105258 7.844602 32 H 8.885859 9.449537 9.194985 8.331367 7.694764 33 H 8.971408 10.023968 10.224396 9.401904 8.275139 34 H 5.160363 6.037544 5.860439 4.727886 3.549544 35 H 6.797835 8.060862 8.379135 7.515099 6.143211 36 H 2.914575 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392033 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296129 9.100736 8.731254 7.454491 6.457835 42 H 11.893309 12.903496 12.753139 11.555273 10.422609 43 H 10.977783 12.140548 12.261847 11.232128 9.968851 44 H 6.694169 7.868487 8.214042 7.466059 6.219084 45 H 5.285904 6.338315 6.570763 5.815803 4.650871 46 H 6.373843 7.347608 7.216202 6.058018 4.837762 47 H 6.757772 7.899564 8.039809 7.069662 5.768740 48 H 7.786298 8.873261 8.855658 7.735912 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174326 5.768828 6.330422 6.324699 33 H 3.350749 4.241773 4.665109 4.385986 3.517370 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310954 9.147197 10.505890 11.120044 10.450263 38 H 10.030601 10.650348 12.032914 12.827360 12.325753 39 H 8.136462 8.216074 9.514972 10.625616 10.571172 40 H 5.880809 6.139313 7.486904 8.480695 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125342 5.452813 46 H 3.359568 3.615942 4.721679 5.487564 5.324597 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335160 5.210196 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756719 9.312495 8.044125 5.277444 5.197338 37 H 9.075199 9.309884 9.029063 5.700689 6.818912 38 H 10.973192 10.250861 10.820525 7.063431 8.932391 39 H 9.408806 8.362816 9.784314 4.992111 8.045131 40 H 7.096824 7.194185 7.758504 2.737915 5.590519 41 H 3.357738 5.078012 4.935926 3.150638 4.414765 42 H 3.376615 7.020078 5.159065 6.903256 5.942123 43 H 2.128750 7.008739 3.760243 6.533407 4.522532 44 H 2.962870 5.150192 2.558231 3.528477 2.456104 45 H 4.131931 4.666074 3.717797 2.380892 3.252347 46 H 4.351814 7.433068 6.367168 2.574657 3.053682 47 H 4.501208 8.585471 6.689744 3.864962 2.512795 48 H 3.200026 7.614895 5.754168 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843713 10.146973 7.394853 5.468595 42 H 10.990619 12.198427 13.898532 11.608675 9.502188 43 H 9.597988 11.071259 13.048328 11.517929 9.210477 44 H 5.527617 6.688055 8.668031 8.014656 5.811867 45 H 4.821182 5.458737 7.180133 6.351057 4.310278 46 H 5.805914 6.817160 8.371361 6.278948 3.955931 47 H 5.431184 6.953921 8.829540 7.477591 5.104215 48 H 6.719099 8.079156 9.864360 7.988289 5.618668 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380059 6.439961 6.187647 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773345 4.901182 48 H 3.322473 5.107259 4.707020 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675023962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276737735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000039 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3088 1618. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000285 0.000001481 -0.000000157 2 9 0.000001347 0.000001667 0.000000625 3 9 0.000000416 0.000000325 0.000000142 4 8 -0.000000138 -0.000000230 -0.000000059 5 7 0.000001483 -0.000000086 0.000000599 6 7 0.000001463 -0.000001123 0.000000674 7 7 0.000002191 -0.000000649 0.000001092 8 7 -0.000000658 0.000000139 -0.000000060 9 7 -0.000002348 -0.000003372 -0.000001073 10 6 0.000001944 -0.000001382 0.000000970 11 6 0.000002051 -0.000000022 0.000000951 12 6 0.000000864 0.000000090 0.000000430 13 6 0.000000413 0.000000521 0.000000129 14 6 -0.000000132 0.000001048 -0.000000086 15 6 -0.000000717 0.000001362 -0.000000358 16 6 -0.000000323 0.000000814 -0.000000189 17 6 -0.000000453 0.000000600 -0.000000333 18 6 -0.000000718 0.000000035 -0.000000395 19 6 -0.000002205 -0.000002772 -0.000001058 20 6 -0.000001167 -0.000000634 -0.000000625 21 6 -0.000001151 -0.000000860 -0.000000657 22 6 -0.000001370 -0.000001609 -0.000000691 23 6 -0.000001870 -0.000001994 -0.000000918 24 6 -0.000001792 -0.000001877 -0.000000783 25 6 -0.000001474 -0.000001195 -0.000000568 26 6 0.000000582 0.000000753 0.000000262 27 6 0.000000359 0.000000414 0.000000138 28 6 0.000000543 0.000000670 0.000000398 29 6 0.000001098 0.000001295 0.000000474 30 6 0.000001327 0.000001637 0.000000600 31 6 0.000001061 0.000001329 0.000000570 32 1 0.000002015 -0.000001837 0.000000948 33 1 0.000002326 0.000000503 0.000001100 34 1 -0.000000360 -0.000000315 -0.000000145 35 1 0.000000225 0.000001654 0.000000086 36 1 -0.000000713 0.000000730 -0.000000294 37 1 -0.000000969 -0.000000462 -0.000000437 38 1 -0.000001525 -0.000001700 -0.000000731 39 1 -0.000002013 -0.000002261 -0.000000901 40 1 -0.000001406 -0.000001041 -0.000000638 41 1 -0.000000021 -0.000000067 -0.000000028 42 1 0.000001255 0.000001493 0.000000587 43 1 0.000001689 0.000002117 0.000000793 44 1 0.000001206 0.000000737 0.000000566 45 1 0.000000748 -0.000000095 0.000000354 46 1 -0.000001106 0.000000825 -0.000000521 47 1 -0.000001087 0.000001777 -0.000000503 48 1 -0.000000604 0.000001568 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001114 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 0.000000042 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= 3.37D-11 DEPred=-1.36D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.65195367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.484727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092284 6.695088 2 9 0 -1.721945 11.017706 3.033576 3 9 0 2.311683 9.208289 -0.085587 4 8 0 1.182236 8.320711 4.471587 5 7 0 1.081377 11.279529 4.988729 6 7 0 2.355797 11.068387 5.374949 7 7 0 2.181677 13.006237 4.224089 8 7 0 -0.474762 7.323549 6.509807 9 7 0 3.565057 4.010549 12.040690 10 6 0 2.971514 12.130625 4.894053 11 6 0 0.999559 12.431913 4.301585 12 6 0 0.044969 10.310213 5.235655 13 6 0 0.064277 9.133268 4.230942 14 6 0 -1.252579 8.310135 4.388827 15 6 0 -1.247077 7.079946 3.480815 16 6 0 -1.420928 7.886511 5.817133 17 6 0 -2.169442 7.369961 8.065333 18 6 0 -0.874235 7.027263 7.792963 19 6 0 2.814061 4.523581 11.322375 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192541 6.308638 10.084392 22 6 0 0.700505 5.696739 10.942114 23 6 0 1.887081 5.154651 10.438776 24 6 0 2.164364 5.234341 9.071829 25 6 0 1.261860 5.845914 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191710 1.985633 28 6 0 1.306612 9.651819 0.684947 29 6 0 0.400636 10.547865 0.149014 30 6 0 -0.631535 11.001411 0.958252 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028137 12.282163 5.038542 33 1 0 0.071157 12.800431 3.897927 34 1 0 1.026358 7.880749 5.322887 35 1 0 -2.084113 8.960740 4.117921 36 1 0 -2.727434 7.222452 8.973518 37 1 0 -1.096378 6.741490 10.489472 38 1 0 0.491458 5.641209 12.000471 39 1 0 3.081871 4.815629 8.684645 40 1 0 1.469380 5.902929 7.163659 41 1 0 1.944193 8.496027 2.372370 42 1 0 0.507748 10.883015 -0.871660 43 1 0 -1.364383 11.708318 0.598537 44 1 0 -0.909880 10.827887 5.198376 45 1 0 0.190830 9.913825 6.237838 46 1 0 -0.389455 6.452567 3.715209 47 1 0 -2.156665 6.498616 3.621120 48 1 0 -1.184044 7.378478 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778208 0.000000 5 N 5.378414 3.427797 5.617150 3.005365 0.000000 6 N 6.183121 4.702401 5.768827 3.121384 1.348293 7 N 7.488897 4.539806 5.745834 4.797321 2.185601 8 N 2.551585 5.223643 7.403765 2.809682 4.514978 9 N 9.329649 12.576993 13.252700 9.030319 10.427698 10 C 7.350859 5.169963 5.811388 4.230300 2.075077 11 C 6.306621 3.318797 5.600062 4.118769 1.344191 12 C 3.965636 2.910616 5.887940 2.415636 1.440378 13 C 3.993358 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753790 3.991426 5.469354 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296552 17 C 1.712920 6.230961 9.481425 5.005266 5.942898 18 C 2.538949 6.268493 8.773739 4.115048 5.456181 19 C 8.173506 11.465304 12.342628 8.000896 9.421257 20 C 3.976222 7.543754 9.507664 4.791885 6.230381 21 C 4.690739 8.615591 10.867731 6.118989 7.231764 22 C 6.061743 9.834934 11.684907 6.998930 8.170398 23 C 6.750405 10.111254 11.286030 6.791766 8.238100 24 C 6.282664 9.220152 9.983598 5.626054 7.374880 25 C 4.970312 7.909976 9.023282 4.493853 6.325282 26 C 5.199209 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068644 1.341868 4.015714 4.606812 29 C 7.731750 3.612035 2.345549 4.925012 4.941820 30 C 6.820817 2.344404 3.601030 4.776970 4.388185 31 C 5.519011 1.357241 4.053578 3.666246 3.354638 32 H 8.264888 6.219501 6.217042 4.910570 3.113062 33 H 6.230799 2.672158 5.813073 4.650965 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415610 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120244 10.554792 6.062926 6.844374 37 H 4.413350 8.617873 11.381206 6.625780 7.456178 38 H 6.757349 10.686958 12.732245 8.021284 9.016828 39 H 7.105369 9.668350 9.838985 5.800351 7.709979 40 H 4.910260 7.307741 8.011644 3.629790 5.812804 41 H 6.505546 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901732 43 H 7.252861 2.556211 4.497958 5.741225 5.043748 44 H 3.699614 2.319880 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706825 2.576925 2.053898 46 H 4.227864 4.804232 5.416290 2.555832 5.204302 47 H 3.541565 4.577812 6.406882 3.897638 5.934004 48 H 4.647246 3.726995 4.682563 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676384 0.000000 9 N 9.783020 11.997307 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833391 0.000000 11 C 2.202429 1.316532 5.757191 11.721557 2.080961 12 C 2.436013 3.585712 3.288425 9.918936 3.463417 13 C 3.210062 4.413990 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288308 6.730758 16 C 4.958176 6.459732 1.300751 8.866554 6.177226 17 C 6.433841 8.090426 2.300817 7.744262 7.690928 18 C 5.710568 7.604182 1.376174 6.844784 7.016963 19 C 8.855301 11.078854 6.466605 1.158954 9.960684 20 C 6.186066 8.270711 2.455428 5.378699 7.481504 21 C 7.164362 9.210748 3.726574 4.819529 8.417030 22 C 7.911252 10.037653 4.865502 3.500823 9.117643 23 C 7.799635 10.017810 5.071412 2.586639 8.976868 24 C 6.909389 9.159871 4.230098 3.503390 8.103335 25 C 6.047745 8.252127 2.851319 4.822609 7.313966 26 C 3.657744 4.167874 4.416633 11.330326 4.285454 27 C 4.038093 4.526794 5.178832 11.552571 4.491590 28 C 5.010347 4.954128 6.520975 12.879340 5.160712 29 C 5.603926 5.081529 7.184860 13.934203 5.624050 30 C 5.332528 4.753860 6.661157 13.758778 5.454138 31 C 4.410855 4.285666 5.338137 12.518359 4.806614 32 H 2.093596 2.144069 6.857738 10.847309 1.077169 33 H 3.225082 2.145468 6.092305 12.480944 3.138945 34 H 3.454150 5.367750 1.993141 8.157961 4.693504 35 H 5.072977 5.879989 3.315346 10.917315 6.017467 36 H 7.319846 8.950341 3.339854 7.701903 8.556296 37 H 7.536437 9.447100 4.069758 5.620791 8.769221 38 H 8.765133 10.843089 5.823336 3.479608 9.938027 39 H 7.111839 9.369789 4.865102 3.484919 8.239535 40 H 5.537795 7.720454 2.495069 5.635459 6.796448 41 H 3.975164 4.881316 4.934007 10.780683 4.541428 42 H 6.516884 5.768602 8.253555 14.943451 6.392974 43 H 6.087969 5.234860 7.413551 14.645064 6.117990 44 H 3.279278 3.905402 3.766904 10.645112 4.105479 45 H 2.600899 4.193049 2.688217 8.939081 3.801600 46 H 5.621115 7.058347 2.928423 9.534949 6.702695 47 H 6.657405 7.844355 3.442939 10.479396 7.722571 48 H 5.897771 6.796855 4.135519 11.231572 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642820 4.775072 3.904006 4.685368 18 C 6.701572 4.261751 4.243118 3.657464 4.328557 19 C 10.729661 8.843140 8.893758 8.885360 9.193361 20 C 7.539967 5.241853 5.256238 4.914149 5.440381 21 C 8.506260 6.291205 6.504411 6.129366 6.731581 22 C 9.463014 7.367329 7.566660 7.320515 7.834368 23 C 9.560928 7.552858 7.595341 7.511086 7.870382 24 C 8.713038 6.706157 6.560959 6.562508 6.804676 25 C 7.668892 5.507047 5.307304 5.204432 5.504007 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988714 3.631445 2.524608 3.556885 3.573078 28 C 4.572010 4.768036 3.792937 4.697691 4.577415 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120548 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885208 34 H 4.664426 2.621646 1.920090 2.500078 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928173 5.584989 5.825538 4.937372 5.690479 37 H 8.663937 6.452987 6.799773 6.301024 7.018442 38 H 10.278360 8.231748 8.528924 8.252390 8.813456 39 H 9.030782 7.163013 6.898068 7.032288 7.137700 40 H 7.144216 5.017001 4.583692 4.572023 4.725235 41 H 4.483904 3.885450 2.719273 3.784178 3.663077 42 H 5.422492 6.151550 5.412470 6.114834 6.040429 43 H 4.452457 5.044188 4.676144 5.091803 5.453725 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447905 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743218 27 C 4.831428 7.193723 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904877 8.754095 29 C 6.521385 8.909123 8.511750 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698403 9.050876 31 C 4.495995 6.775065 6.558801 11.439565 7.717102 32 H 7.044166 8.467655 7.696367 10.057640 7.993662 33 H 5.482361 7.202608 7.028125 11.452170 8.018998 34 H 2.496701 4.242058 3.231403 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821531 2.724498 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830543 6.939756 42 H 7.578837 9.968889 9.583965 13.944747 10.595664 43 H 6.468628 8.673091 8.597226 13.567628 9.808976 44 H 3.048889 4.665104 4.601945 9.545437 5.747015 45 H 2.623883 3.921972 3.447465 7.860571 4.309529 46 H 2.745581 4.788898 4.146488 8.476583 5.019929 47 H 2.700006 4.528845 4.396404 9.376471 5.559560 48 H 3.427346 5.714997 5.377459 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012768 9.055335 9.014340 7.910068 6.698299 27 C 8.711421 9.628092 9.391616 8.171439 7.077116 28 C 10.088304 11.009972 10.756330 9.517859 8.443363 29 C 10.818254 11.836990 11.712193 10.533797 9.381853 30 C 10.271381 11.383821 11.419648 10.339549 9.106182 31 C 8.914015 10.045509 10.136030 9.105276 7.844622 32 H 8.885816 9.449503 9.195003 8.331437 7.694831 33 H 8.971358 10.023926 10.224394 9.401941 8.275177 34 H 5.160347 6.037532 5.860441 4.727907 3.549570 35 H 6.797828 8.060856 8.379134 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100730 8.731263 7.454517 6.457861 42 H 11.893292 12.903483 12.753144 11.555296 10.422632 43 H 10.977760 12.140529 12.261846 11.232146 9.968870 44 H 6.694127 7.868452 8.214036 7.466081 6.219109 45 H 5.285861 6.338280 6.570760 5.815833 4.650906 46 H 6.373851 7.347615 7.216200 6.058007 4.837749 47 H 6.757793 7.899581 8.039811 7.069648 5.768723 48 H 7.786303 8.873265 8.855657 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174315 5.768813 6.330406 6.324686 33 H 3.350757 4.241784 4.665120 4.385996 3.517377 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235581 8.262398 9.532877 9.935545 9.105922 37 H 8.310917 9.147167 10.505859 11.120009 10.450223 38 H 10.030576 10.650328 12.032894 12.827336 12.325724 39 H 8.136498 8.216114 9.515012 10.625655 10.571208 40 H 5.880853 6.139358 7.486947 8.480736 8.301532 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615950 4.721688 5.487572 5.324603 47 H 3.997809 4.616202 5.527937 5.915380 5.449041 48 H 2.664453 3.042316 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335164 5.210200 0.000000 35 H 2.797451 7.017050 4.408720 3.506187 0.000000 36 H 7.756712 9.312489 8.044102 5.277444 5.197339 37 H 9.075157 9.309798 9.028974 5.700659 6.818896 38 H 10.973162 10.250796 10.820459 7.063412 8.932382 39 H 9.408840 8.362931 9.784382 4.992145 8.045141 40 H 7.096863 7.194302 7.758580 2.737971 5.590531 41 H 3.357738 5.078004 4.935937 3.150641 4.414765 42 H 3.376615 7.020060 5.159075 6.903258 5.942121 43 H 2.128750 7.008724 3.760247 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528476 2.456104 45 H 4.131930 4.666076 3.717795 2.380891 3.252350 46 H 4.351818 7.433069 6.367175 2.574657 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512793 48 H 3.200029 7.614888 5.754175 3.670509 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942074 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468956 0.000000 41 H 8.186650 8.843687 10.146957 7.394894 5.468643 42 H 10.990616 12.198392 13.898509 11.608714 9.502228 43 H 9.597980 11.071215 13.048297 11.517963 9.210515 44 H 5.527600 6.687983 8.667980 8.014698 5.811921 45 H 4.821172 5.458663 7.180081 6.351109 4.310350 46 H 5.805918 6.817173 8.371372 6.278930 3.955904 47 H 5.431195 6.953953 8.829566 7.477566 5.104178 48 H 6.719105 8.079163 9.864367 7.988278 5.618654 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649092 4.322117 47 H 4.729277 6.819613 6.074925 4.773343 4.901184 48 H 3.322472 5.107263 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677357348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279071087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000038 0.000007 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000290 0.000001374 -0.000000087 2 9 0.000001293 0.000001727 0.000000619 3 9 0.000000332 0.000000346 0.000000200 4 8 -0.000000080 -0.000000186 -0.000000037 5 7 0.000001408 -0.000000483 0.000000775 6 7 0.000001217 -0.000000955 0.000000603 7 7 0.000002576 -0.000000661 0.000001138 8 7 -0.000000700 0.000000180 -0.000000428 9 7 -0.000002442 -0.000003351 -0.000001161 10 6 0.000001893 -0.000001144 0.000000843 11 6 0.000002123 -0.000000141 0.000001022 12 6 0.000001013 0.000000313 0.000000465 13 6 0.000000244 0.000000401 0.000000175 14 6 -0.000000100 0.000001133 -0.000000061 15 6 -0.000000787 0.000001320 -0.000000371 16 6 -0.000000182 0.000000815 -0.000000035 17 6 -0.000000717 0.000000727 -0.000000208 18 6 -0.000000756 0.000000107 -0.000000543 19 6 -0.000002092 -0.000002752 -0.000000967 20 6 -0.000001112 -0.000000717 -0.000000480 21 6 -0.000001201 -0.000000874 -0.000000506 22 6 -0.000001613 -0.000001541 -0.000000705 23 6 -0.000001708 -0.000002142 -0.000000758 24 6 -0.000001722 -0.000001849 -0.000000857 25 6 -0.000001431 -0.000001149 -0.000000753 26 6 0.000000599 0.000000721 0.000000307 27 6 0.000000354 0.000000387 0.000000203 28 6 0.000000649 0.000000693 0.000000184 29 6 0.000001074 0.000001280 0.000000527 30 6 0.000001315 0.000001636 0.000000628 31 6 0.000001101 0.000001374 0.000000443 32 1 0.000001966 -0.000001862 0.000000935 33 1 0.000002209 0.000000558 0.000001032 34 1 -0.000000322 -0.000000351 -0.000000181 35 1 0.000000223 0.000001599 0.000000115 36 1 -0.000000705 0.000000757 -0.000000348 37 1 -0.000000937 -0.000000534 -0.000000449 38 1 -0.000001548 -0.000001730 -0.000000706 39 1 -0.000001933 -0.000002263 -0.000000936 40 1 -0.000001381 -0.000001015 -0.000000625 41 1 0.000000001 -0.000000095 0.000000016 42 1 0.000001261 0.000001485 0.000000595 43 1 0.000001696 0.000002114 0.000000791 44 1 0.000001236 0.000000725 0.000000585 45 1 0.000000726 -0.000000136 0.000000322 46 1 -0.000001089 0.000000825 -0.000000514 47 1 -0.000001059 0.000001777 -0.000000511 48 1 -0.000000606 0.000001554 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003351 RMS 0.000001114 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 0.000000038 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= -5.59D-11 DEPred=-1.48D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.40568673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000032 0.000004 NO Predicted change in Energy=-1.384811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092288 6.695095 2 9 0 -1.721942 11.017715 3.033572 3 9 0 2.311671 9.208264 -0.085589 4 8 0 1.182231 8.320714 4.471590 5 7 0 1.081386 11.279530 4.988726 6 7 0 2.355802 11.068385 5.374958 7 7 0 2.181702 13.006224 4.224077 8 7 0 -0.474764 7.323559 6.509813 9 7 0 3.565066 4.010551 12.040683 10 6 0 2.971529 12.130615 4.894056 11 6 0 0.999580 12.431908 4.301570 12 6 0 0.044971 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252584 8.310145 4.388834 15 6 0 -1.247089 7.079954 3.480823 16 6 0 -1.420931 7.886522 5.817140 17 6 0 -2.169446 7.369963 8.065338 18 6 0 -0.874238 7.027267 7.792967 19 6 0 2.814068 4.523584 11.322370 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192568 6.308583 10.084386 22 6 0 0.700481 5.696684 10.942105 23 6 0 1.887085 5.154653 10.438773 24 6 0 2.164394 5.234400 9.071835 25 6 0 1.261886 5.845971 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217012 9.191701 1.985633 28 6 0 1.306604 9.651802 0.684944 29 6 0 0.400632 10.547850 0.149009 30 6 0 -0.631536 11.001404 0.958246 31 6 0 -0.717790 10.539232 2.255860 32 1 0 4.028152 12.282148 5.038551 33 1 0 0.071183 12.800427 3.897901 34 1 0 1.026351 7.880754 5.322890 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727438 7.222454 8.973522 37 1 0 -1.096429 6.741387 10.489464 38 1 0 0.491413 5.641109 12.000456 39 1 0 3.081922 4.815732 8.684655 40 1 0 1.469427 5.903029 7.163674 41 1 0 1.944183 8.496016 2.372372 42 1 0 0.507743 10.882995 -0.871667 43 1 0 -1.364381 11.708313 0.598529 44 1 0 -0.909874 10.827902 5.198371 45 1 0 0.190828 9.913836 6.237838 46 1 0 -0.389466 6.452575 3.715213 47 1 0 -2.156677 6.498626 3.621134 48 1 0 -1.184062 7.378485 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378425 3.427802 5.617154 3.005361 0.000000 6 N 6.183126 4.702409 5.768845 3.121384 1.348293 7 N 7.488912 4.539814 5.745835 4.797312 2.185601 8 N 2.551584 5.223647 7.403760 2.809681 4.514977 9 N 9.329652 12.576997 13.252686 9.030314 10.427695 10 C 7.350867 5.169973 5.811403 4.230296 2.075077 11 C 6.306638 3.318802 5.600055 4.118760 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753784 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230973 9.481423 5.005266 5.942909 18 C 2.538949 6.268502 8.773735 4.115048 5.456187 19 C 8.173508 11.465308 12.342616 8.000892 9.421255 20 C 3.976222 7.543762 9.507658 4.791884 6.230385 21 C 4.690740 8.615619 10.867740 6.119006 7.231807 22 C 6.061744 9.834958 11.684912 6.998942 8.170434 23 C 6.750408 10.111260 11.286020 6.791763 8.238100 24 C 6.282667 9.220139 9.983572 5.626032 7.374842 25 C 4.970314 7.909961 9.023257 4.493828 6.325240 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941826 30 C 6.820824 2.344404 3.601030 4.776969 4.388192 31 C 5.519019 1.357241 4.053578 3.666246 3.354644 32 H 8.264893 6.219511 6.217064 4.910567 3.113062 33 H 6.230821 2.672158 5.813056 4.650954 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120255 10.554789 6.062927 6.844385 37 H 4.413351 8.617921 11.381229 6.625811 7.456255 38 H 6.757349 10.686994 12.732259 8.021305 9.016885 39 H 7.105371 9.668322 9.838944 5.800315 7.709911 40 H 4.910264 7.307708 8.011603 3.629739 5.812722 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901738 43 H 7.252870 2.556210 4.497958 5.741225 5.043755 44 H 3.699632 2.319879 6.397016 3.345311 2.052568 45 H 3.617299 3.891601 6.706828 2.576927 2.053897 46 H 4.227860 4.804230 5.416278 2.555832 5.204300 47 H 3.541555 4.577815 6.406878 3.897639 5.934005 48 H 4.647240 3.726992 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676382 0.000000 9 N 9.783007 11.997297 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833374 0.000000 11 C 2.202429 1.316532 5.757192 11.721554 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210066 4.413988 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135380 10.288307 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433843 8.090439 2.300817 7.744265 7.690933 18 C 5.710566 7.604188 1.376174 6.844785 7.016963 19 C 8.855289 11.078846 6.466605 1.158954 9.960669 20 C 6.186062 8.270714 2.455428 5.378700 7.481500 21 C 7.164400 9.210797 3.726578 4.819529 8.417072 22 C 7.911282 10.037693 4.865505 3.500823 9.117676 23 C 7.799625 10.017805 5.071412 2.586639 8.976856 24 C 6.909336 9.159820 4.230095 3.503390 8.103276 25 C 6.047690 8.252076 2.851314 4.822609 7.313908 26 C 3.657755 4.167875 4.416632 11.330323 4.285462 27 C 4.038107 4.526792 5.178829 11.552563 4.491600 28 C 5.010364 4.954130 6.520972 12.879331 5.160727 29 C 5.603944 5.081535 7.184859 13.934196 5.624066 30 C 5.332543 4.753869 6.661157 13.758775 5.454154 31 C 4.410867 4.285672 5.338139 12.518358 4.806626 32 H 2.093596 2.144069 6.857730 10.847285 1.077169 33 H 3.225081 2.145468 6.092309 12.480947 3.138945 34 H 3.454148 5.367743 1.993138 8.157958 4.693499 35 H 5.072979 5.879993 3.315346 10.917315 6.017470 36 H 7.319849 8.950356 3.339854 7.701909 8.556303 37 H 7.536510 9.447189 4.069768 5.620790 8.769301 38 H 8.765187 10.843157 5.823341 3.479609 9.938087 39 H 7.111752 9.369702 4.865096 3.484920 8.239438 40 H 5.537695 7.720359 2.495059 5.635458 6.796345 41 H 3.975176 4.881311 4.934002 10.780672 4.541435 42 H 6.516902 5.768609 8.253554 14.943443 6.392993 43 H 6.087984 5.234872 7.413553 14.645063 6.118006 44 H 3.279277 3.905403 3.766911 10.645121 4.105479 45 H 2.600895 4.193050 2.688219 8.939087 3.801599 46 H 5.621116 7.058339 2.928425 9.534949 6.702692 47 H 6.657407 7.844355 3.442936 10.479392 7.722572 48 H 5.897780 6.796855 4.135521 11.231572 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642831 4.775075 3.904005 4.685363 18 C 6.701581 4.261759 4.243121 3.657464 4.328554 19 C 10.729659 8.843144 8.893758 8.885360 9.193360 20 C 7.539975 5.241861 5.256240 4.914150 5.440379 21 C 8.506309 6.291244 6.504432 6.129372 6.731573 22 C 9.463055 7.367362 7.566676 7.320519 7.834360 23 C 9.560929 7.552863 7.595341 7.511086 7.870381 24 C 8.712999 6.706133 6.560941 6.562503 6.804682 25 C 7.668851 5.507020 5.307284 5.204426 5.504014 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682252 4.707017 5.885202 34 H 4.664420 2.621647 1.920090 2.500077 3.033648 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928191 5.585000 5.825542 4.937371 5.690473 37 H 8.664024 6.453054 6.799810 6.301037 7.018430 38 H 10.278426 8.231797 8.528949 8.252397 8.813444 39 H 9.030710 7.162968 6.898037 7.032279 7.137710 40 H 7.144134 5.016940 4.583649 4.572011 4.725252 41 H 4.483895 3.885450 2.719273 3.784175 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040424 43 H 4.452461 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207092 46 H 6.166496 4.169162 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276216 6.743219 27 C 4.831427 7.193722 6.540890 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754092 29 C 6.521386 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050878 31 C 4.495998 6.775073 6.558806 11.439565 7.717106 32 H 7.044163 8.467657 7.696363 10.057618 7.993654 33 H 5.482367 7.202631 7.028139 11.452174 8.019010 34 H 2.496699 4.242057 3.231402 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673099 8.597231 13.567628 9.808981 44 H 3.048897 4.665122 4.601959 9.545446 5.747029 45 H 2.623882 3.921982 3.447474 7.860577 4.309538 46 H 2.745581 4.788895 4.146487 8.476583 5.019928 47 H 2.700004 4.528834 4.396397 9.376467 5.559553 48 H 3.427346 5.714992 5.377458 10.154018 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014338 7.910049 6.698279 27 C 8.711435 9.628102 9.391610 8.171415 7.077092 28 C 10.088317 11.009982 10.756323 9.517835 8.443339 29 C 10.818271 11.837003 11.712189 10.533776 9.381832 30 C 10.271402 11.383838 11.419648 10.339531 9.106163 31 C 8.914038 10.045528 10.136032 9.105259 7.844604 32 H 8.885854 9.449533 9.194985 8.331370 7.694766 33 H 8.971410 10.023971 10.224401 9.401909 8.275144 34 H 5.160361 6.037543 5.860439 4.727887 3.549546 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731254 7.454491 6.457835 42 H 11.893308 12.903495 12.753139 11.555274 10.422610 43 H 10.977783 12.140549 12.261848 11.232129 9.968853 44 H 6.694171 7.868490 8.214046 7.466065 6.219090 45 H 5.285904 6.338316 6.570767 5.815809 4.650876 46 H 6.373842 7.347607 7.216200 6.058015 4.837760 47 H 6.757771 7.899562 8.039806 7.069658 5.768736 48 H 7.786297 8.873260 8.855657 7.735911 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174329 5.768833 6.330428 6.324705 33 H 3.350745 4.241768 4.665104 4.385981 3.517367 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310952 9.147195 10.505888 11.120043 10.450262 38 H 10.030601 10.650346 12.032913 12.827359 12.325753 39 H 8.136464 8.216076 9.514973 10.625618 10.571174 40 H 5.880811 6.139315 7.486905 8.480696 8.301495 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615941 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771057 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335159 5.210194 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756719 9.312491 8.044128 5.277443 5.197338 37 H 9.075198 9.309877 9.029063 5.700687 6.818911 38 H 10.973192 10.250855 10.820528 7.063430 8.932391 39 H 9.408809 8.362822 9.784320 4.992113 8.045131 40 H 7.096826 7.194190 7.758509 2.737918 5.590519 41 H 3.357738 5.078014 4.935921 3.150638 4.414765 42 H 3.376615 7.020085 5.159061 6.903256 5.942123 43 H 2.128750 7.008744 3.760241 6.533407 4.522532 44 H 2.962870 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717798 2.380893 3.252346 46 H 4.351812 7.433067 6.367165 2.574657 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512795 48 H 3.200025 7.614897 5.754166 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843710 10.146971 7.394854 5.468597 42 H 10.990619 12.198425 13.898532 11.608677 9.502189 43 H 9.597988 11.071258 13.048329 11.517931 9.210479 44 H 5.527618 6.688055 8.668033 8.014662 5.811873 45 H 4.821181 5.458735 7.180134 6.351064 4.310286 46 H 5.805914 6.817160 8.371360 6.278945 3.955928 47 H 5.431183 6.953920 8.829538 7.477587 5.104210 48 H 6.719099 8.079156 9.864359 7.988287 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773346 4.901182 48 H 3.322474 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674615974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276329756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000039 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2583 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000205 0.000001460 -0.000000161 2 9 0.000001361 0.000001668 0.000000614 3 9 0.000000414 0.000000327 0.000000142 4 8 -0.000000136 -0.000000208 -0.000000043 5 7 0.000001539 -0.000000044 0.000000583 6 7 0.000001501 -0.000001146 0.000000675 7 7 0.000002139 -0.000000674 0.000001095 8 7 -0.000000652 0.000000149 -0.000000108 9 7 -0.000002339 -0.000003374 -0.000001062 10 6 0.000001933 -0.000001404 0.000000989 11 6 0.000002021 0.000000033 0.000000934 12 6 0.000000869 0.000000085 0.000000427 13 6 0.000000420 0.000000498 0.000000120 14 6 -0.000000147 0.000001086 -0.000000053 15 6 -0.000000736 0.000001344 -0.000000355 16 6 -0.000000440 0.000000848 -0.000000319 17 6 -0.000000479 0.000000600 -0.000000334 18 6 -0.000000776 0.000000006 -0.000000255 19 6 -0.000002202 -0.000002775 -0.000001058 20 6 -0.000001176 -0.000000623 -0.000000583 21 6 -0.000001157 -0.000000874 -0.000000634 22 6 -0.000001402 -0.000001581 -0.000000699 23 6 -0.000001851 -0.000002004 -0.000000919 24 6 -0.000001779 -0.000001897 -0.000000786 25 6 -0.000001437 -0.000001205 -0.000000556 26 6 0.000000592 0.000000767 0.000000241 27 6 0.000000370 0.000000413 0.000000126 28 6 0.000000557 0.000000654 0.000000408 29 6 0.000001091 0.000001304 0.000000474 30 6 0.000001321 0.000001639 0.000000604 31 6 0.000001031 0.000001343 0.000000570 32 1 0.000002023 -0.000001838 0.000000950 33 1 0.000002336 0.000000496 0.000001107 34 1 -0.000000351 -0.000000317 -0.000000142 35 1 0.000000241 0.000001638 0.000000099 36 1 -0.000000688 0.000000741 -0.000000316 37 1 -0.000000959 -0.000000461 -0.000000438 38 1 -0.000001525 -0.000001698 -0.000000730 39 1 -0.000002012 -0.000002260 -0.000000903 40 1 -0.000001398 -0.000001043 -0.000000676 41 1 -0.000000026 -0.000000064 -0.000000030 42 1 0.000001257 0.000001495 0.000000581 43 1 0.000001693 0.000002114 0.000000795 44 1 0.000001204 0.000000721 0.000000559 45 1 0.000000748 -0.000000098 0.000000374 46 1 -0.000001101 0.000000815 -0.000000523 47 1 -0.000001083 0.000001777 -0.000000507 48 1 -0.000000604 0.000001568 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001114 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 0.000000045 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= 4.09D-12 DEPred=-1.38D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.43380757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71942 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.885103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092285 6.695088 2 9 0 -1.721945 11.017704 3.033576 3 9 0 2.311685 9.208293 -0.085586 4 8 0 1.182237 8.320710 4.471586 5 7 0 1.081375 11.279529 4.988730 6 7 0 2.355796 11.068388 5.374947 7 7 0 2.181671 13.006239 4.224091 8 7 0 -0.474762 7.323547 6.509806 9 7 0 3.565055 4.010548 12.040691 10 6 0 2.971511 12.130628 4.894052 11 6 0 0.999555 12.431914 4.301588 12 6 0 0.044968 10.310211 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252578 8.310133 4.388826 15 6 0 -1.247074 7.079944 3.480814 16 6 0 -1.420927 7.886509 5.817132 17 6 0 -2.169441 7.369963 8.065333 18 6 0 -0.874235 7.027263 7.792962 19 6 0 2.814059 4.523580 11.322375 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192537 6.308647 10.084393 22 6 0 0.700510 5.696748 10.942115 23 6 0 1.887080 5.154650 10.438776 24 6 0 2.164359 5.234331 9.071828 25 6 0 1.261855 5.845904 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306613 9.651821 0.684948 29 6 0 0.400638 10.547867 0.149015 30 6 0 -0.631535 11.001411 0.958253 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028134 12.282167 5.038540 33 1 0 0.071151 12.800432 3.897932 34 1 0 1.026359 7.880748 5.322886 35 1 0 -2.084112 8.960738 4.117920 36 1 0 -2.727432 7.222456 8.973519 37 1 0 -1.096369 6.741507 10.489474 38 1 0 0.491466 5.641225 12.000473 39 1 0 3.081862 4.815612 8.684643 40 1 0 1.469372 5.902913 7.163657 41 1 0 1.944195 8.496029 2.372370 42 1 0 0.507750 10.883019 -0.871659 43 1 0 -1.364382 11.708319 0.598538 44 1 0 -0.909881 10.827884 5.198377 45 1 0 0.190830 9.913823 6.237838 46 1 0 -0.389453 6.452566 3.715208 47 1 0 -2.156663 6.498614 3.621118 48 1 0 -1.184041 7.378476 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378410 3.427796 5.617149 3.005366 0.000000 6 N 6.183119 4.702399 5.768823 3.121384 1.348293 7 N 7.488893 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329649 12.576992 13.252701 9.030319 10.427700 10 C 7.350856 5.169961 5.811386 4.230301 2.075077 11 C 6.306615 3.318796 5.600064 4.118771 1.344191 12 C 3.965633 2.910616 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753792 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230959 9.481426 5.005265 5.942895 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465303 12.342629 8.000897 9.421258 20 C 3.976221 7.543753 9.507665 4.791885 6.230380 21 C 4.690739 8.615586 10.867730 6.118987 7.231757 22 C 6.061743 9.834930 11.684906 6.998927 8.170392 23 C 6.750405 10.111254 11.286032 6.791767 8.238101 24 C 6.282664 9.220155 9.983602 5.626057 7.374888 25 C 4.970312 7.909978 9.023285 4.493857 6.325290 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820815 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264886 6.219498 6.217038 4.910571 3.113061 33 H 6.230792 2.672157 5.813077 4.650967 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120241 10.554792 6.062926 6.844370 37 H 4.413350 8.617866 11.381202 6.625775 7.456165 38 H 6.757349 10.686953 12.732243 8.021281 9.016818 39 H 7.105368 9.668354 9.838991 5.800357 7.709991 40 H 4.910260 7.307747 8.011651 3.629798 5.812818 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556210 4.497958 5.741225 5.043746 44 H 3.699608 2.319880 6.397017 3.345311 2.052568 45 H 3.617290 3.891601 6.706824 2.576925 2.053898 46 H 4.227866 4.804232 5.416292 2.555832 5.204303 47 H 3.541569 4.577812 6.406883 3.897638 5.934004 48 H 4.647247 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676385 0.000000 9 N 9.783024 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833395 0.000000 11 C 2.202430 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288426 9.918935 3.463417 13 C 3.210062 4.413991 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288308 6.730758 16 C 4.958177 6.459732 1.300751 8.866554 6.177227 17 C 6.433839 8.090422 2.300817 7.744261 7.690925 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855304 11.078856 6.466605 1.158954 9.960688 20 C 6.186067 8.270711 2.455428 5.378699 7.481505 21 C 7.164357 9.210740 3.726573 4.819529 8.417024 22 C 7.911248 10.037647 4.865502 3.500823 9.117638 23 C 7.799638 10.017811 5.071412 2.586639 8.976871 24 C 6.909399 9.159880 4.230099 3.503390 8.103346 25 C 6.047755 8.252136 2.851320 4.822609 7.313977 26 C 3.657742 4.167874 4.416633 11.330327 4.285453 27 C 4.038090 4.526795 5.178832 11.552572 4.491588 28 C 5.010343 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081527 7.184860 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758778 5.454134 31 C 4.410852 4.285665 5.338138 12.518359 4.806611 32 H 2.093596 2.144069 6.857741 10.847315 1.077169 33 H 3.225082 2.145468 6.092305 12.480944 3.138945 34 H 3.454151 5.367752 1.993141 8.157961 4.693505 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319844 8.950336 3.339854 7.701902 8.556293 37 H 7.536426 9.447086 4.069757 5.620791 8.769208 38 H 8.765125 10.843078 5.823335 3.479608 9.938017 39 H 7.111854 9.369805 4.865103 3.484919 8.239552 40 H 5.537812 7.720471 2.495071 5.635459 6.796467 41 H 3.975162 4.881318 4.934008 10.780685 4.541428 42 H 6.516880 5.768600 8.253556 14.943452 6.392970 43 H 6.087966 5.234858 7.413551 14.645064 6.117986 44 H 3.279278 3.905401 3.766903 10.645111 4.105479 45 H 2.600899 4.193049 2.688217 8.939080 3.801601 46 H 5.621115 7.058348 2.928423 9.534949 6.702696 47 H 6.657405 7.844356 3.442938 10.479396 7.722571 48 H 5.897770 6.796856 4.135519 11.231571 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059154 4.642816 4.775070 3.904006 4.685370 18 C 6.701570 4.261749 4.243118 3.657464 4.328557 19 C 10.729662 8.843140 8.893759 8.885360 9.193361 20 C 7.539966 5.241851 5.256238 4.914149 5.440381 21 C 8.506252 6.291198 6.504408 6.129365 6.731583 22 C 9.463007 7.367324 7.566657 7.320514 7.834369 23 C 9.560929 7.552857 7.595341 7.511086 7.870382 24 C 8.713046 6.706161 6.560962 6.562509 6.804675 25 C 7.668900 5.507052 5.307308 5.204433 5.504006 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084381 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928167 5.584985 5.825537 4.937372 5.690481 37 H 8.663923 6.452976 6.799767 6.301023 7.018445 38 H 10.278349 8.231740 8.528919 8.252389 8.813457 39 H 9.030794 7.163021 6.898074 7.032289 7.137698 40 H 7.144231 5.017011 4.583699 4.572024 4.725232 41 H 4.483906 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909868 12.698404 9.050875 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044166 8.467654 7.696368 10.057646 7.993664 33 H 5.482359 7.202602 7.028122 11.452169 8.018995 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830545 6.939757 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673090 8.597225 13.567628 9.808976 44 H 3.048887 4.665099 4.601941 9.545435 5.747012 45 H 2.623883 3.921969 3.447463 7.860570 4.309527 46 H 2.745581 4.788900 4.146488 8.476583 5.019930 47 H 2.700007 4.528848 4.396405 9.376471 5.559560 48 H 3.427346 5.714999 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012765 9.055333 9.014340 7.910071 6.698303 27 C 8.711419 9.628091 9.391617 8.171442 7.077120 28 C 10.088302 11.009971 10.756331 9.517862 8.443366 29 C 10.818252 11.836988 11.712193 10.533801 9.381857 30 C 10.271377 11.383818 11.419648 10.339552 9.106185 31 C 8.914012 10.045506 10.136030 9.105279 7.844625 32 H 8.885811 9.449499 9.195007 8.331450 7.694844 33 H 8.971349 10.023918 10.224393 9.401946 8.275183 34 H 5.160344 6.037530 5.860442 4.727910 3.549574 35 H 6.797827 8.060856 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296117 9.100728 8.731264 7.454521 6.457865 42 H 11.893290 12.903481 12.753144 11.555300 10.422635 43 H 10.977756 12.140525 12.261846 11.232149 9.968873 44 H 6.694120 7.868446 8.214034 7.466084 6.219112 45 H 5.285853 6.338274 6.570759 5.815837 4.650911 46 H 6.373853 7.347616 7.216200 6.058005 4.837747 47 H 6.757796 7.899584 8.039811 7.069645 5.768721 48 H 7.786304 8.873266 8.855656 7.735904 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324681 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310911 9.147162 10.505854 11.120004 10.450217 38 H 10.030572 10.650324 12.032891 12.827332 12.325720 39 H 8.136504 8.216120 9.515018 10.625661 10.571213 40 H 5.880859 6.139366 7.486954 8.480742 8.301539 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771040 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017049 4.408719 3.506187 0.000000 36 H 7.756710 9.312487 8.044095 5.277443 5.197338 37 H 9.075151 9.309786 9.028958 5.700655 6.818894 38 H 10.973157 10.250788 10.820447 7.063409 8.932380 39 H 9.408846 8.362951 9.784393 4.992150 8.045143 40 H 7.096870 7.194322 7.758592 2.737979 5.590533 41 H 3.357738 5.078002 4.935941 3.150641 4.414765 42 H 3.376615 7.020055 5.159078 6.903258 5.942121 43 H 2.128750 7.008720 3.760249 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717794 2.380890 3.252351 46 H 4.351819 7.433070 6.367177 2.574656 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512793 48 H 3.200030 7.614887 5.754176 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843684 10.146955 7.394900 5.468650 42 H 10.990616 12.198387 13.898505 11.608720 9.502235 43 H 9.597978 11.071209 13.048292 11.517969 9.210521 44 H 5.527594 6.687971 8.667971 8.014704 5.811929 45 H 4.821168 5.458651 7.180072 6.351116 4.310361 46 H 5.805920 6.817176 8.371374 6.278927 3.955900 47 H 5.431199 6.953958 8.829570 7.477562 5.104172 48 H 6.719107 8.079165 9.864368 7.988276 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819614 6.074926 4.773342 4.901184 48 H 3.322473 5.107264 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677929851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279643579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000044 0.000008 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2612 29. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000281 0.000001354 -0.000000059 2 9 0.000001284 0.000001726 0.000000628 3 9 0.000000328 0.000000346 0.000000205 4 8 -0.000000075 -0.000000195 -0.000000066 5 7 0.000001355 -0.000000539 0.000000808 6 7 0.000001172 -0.000000938 0.000000593 7 7 0.000002646 -0.000000655 0.000001158 8 7 -0.000000637 0.000000188 -0.000000495 9 7 -0.000002473 -0.000003335 -0.000001190 10 6 0.000001899 -0.000001089 0.000000807 11 6 0.000002139 -0.000000188 0.000001021 12 6 0.000001027 0.000000348 0.000000469 13 6 0.000000219 0.000000407 0.000000187 14 6 -0.000000075 0.000001121 -0.000000064 15 6 -0.000000790 0.000001325 -0.000000377 16 6 -0.000000187 0.000000835 0.000000014 17 6 -0.000000759 0.000000757 -0.000000233 18 6 -0.000000807 0.000000123 -0.000000543 19 6 -0.000002068 -0.000002762 -0.000000946 20 6 -0.000001098 -0.000000726 -0.000000491 21 6 -0.000001195 -0.000000885 -0.000000445 22 6 -0.000001589 -0.000001556 -0.000000722 23 6 -0.000001729 -0.000002134 -0.000000751 24 6 -0.000001722 -0.000001845 -0.000000821 25 6 -0.000001395 -0.000001163 -0.000000780 26 6 0.000000590 0.000000712 0.000000320 27 6 0.000000341 0.000000387 0.000000220 28 6 0.000000646 0.000000711 0.000000148 29 6 0.000001071 0.000001274 0.000000539 30 6 0.000001322 0.000001629 0.000000634 31 6 0.000001131 0.000001367 0.000000427 32 1 0.000001958 -0.000001865 0.000000937 33 1 0.000002196 0.000000565 0.000001023 34 1 -0.000000333 -0.000000352 -0.000000179 35 1 0.000000226 0.000001596 0.000000115 36 1 -0.000000709 0.000000751 -0.000000345 37 1 -0.000000951 -0.000000534 -0.000000453 38 1 -0.000001552 -0.000001732 -0.000000718 39 1 -0.000001930 -0.000002259 -0.000000944 40 1 -0.000001383 -0.000001009 -0.000000634 41 1 0.000000010 -0.000000104 0.000000024 42 1 0.000001261 0.000001482 0.000000601 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001245 0.000000734 0.000000590 45 1 0.000000722 -0.000000142 0.000000317 46 1 -0.000001086 0.000000825 -0.000000512 47 1 -0.000001055 0.000001780 -0.000000510 48 1 -0.000000603 0.000001551 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000050 Search for a local minimum. Step number 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= 0.00D+00 DEPred=-1.89D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.18155800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.254529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092290 6.695097 2 9 0 -1.721943 11.017715 3.033570 3 9 0 2.311670 9.208261 -0.085589 4 8 0 1.182230 8.320716 4.471591 5 7 0 1.081386 11.279531 4.988726 6 7 0 2.355801 11.068386 5.374961 7 7 0 2.181705 13.006223 4.224076 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565066 4.010549 12.040681 10 6 0 2.971530 12.130615 4.894058 11 6 0 0.999583 12.431907 4.301566 12 6 0 0.044970 10.310224 5.235652 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252584 8.310146 4.388835 15 6 0 -1.247089 7.079955 3.480825 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169446 7.369964 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523582 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192570 6.308577 10.084386 22 6 0 0.700479 5.696678 10.942104 23 6 0 1.887086 5.154652 10.438773 24 6 0 2.164396 5.234404 9.071835 25 6 0 1.261888 5.845976 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191700 1.985633 28 6 0 1.306603 9.651800 0.684944 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631537 11.001402 0.958245 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028153 12.282148 5.038556 33 1 0 0.071187 12.800426 3.897894 34 1 0 1.026351 7.880756 5.322891 35 1 0 -2.084117 8.960754 4.117931 36 1 0 -2.727438 7.222455 8.973523 37 1 0 -1.096433 6.741377 10.489463 38 1 0 0.491409 5.641098 12.000454 39 1 0 3.081926 4.815740 8.684655 40 1 0 1.469431 5.903038 7.163675 41 1 0 1.944182 8.496016 2.372373 42 1 0 0.507742 10.882991 -0.871669 43 1 0 -1.364382 11.708311 0.598526 44 1 0 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6.230974 9.481422 5.005266 5.942910 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173508 11.465310 12.342614 8.000892 9.421256 20 C 3.976222 7.543764 9.507657 4.791883 6.230387 21 C 4.690740 8.615623 10.867740 6.119007 7.231812 22 C 6.061744 9.834962 11.684912 6.998943 8.170438 23 C 6.750408 10.111262 11.286018 6.791763 8.238101 24 C 6.282667 9.220139 9.983569 5.626031 7.374840 25 C 4.970315 7.909960 9.023253 4.493826 6.325238 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820824 2.344404 3.601030 4.776969 4.388193 31 C 5.519020 1.357241 4.053578 3.666246 3.354645 32 H 8.264892 6.219514 6.217070 4.910566 3.113062 33 H 6.230825 2.672158 5.813050 4.650951 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444968 7.120257 10.554788 6.062927 6.844387 37 H 4.413351 8.617927 11.381231 6.625814 7.456263 38 H 6.757349 10.686999 12.732260 8.021307 9.016892 39 H 7.105371 9.668320 9.838939 5.800312 7.709907 40 H 4.910265 7.307705 8.011598 3.629734 5.812716 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901740 43 H 7.252871 2.556210 4.497958 5.741225 5.043757 44 H 3.699634 2.319878 6.397016 3.345311 2.052568 45 H 3.617298 3.891600 6.706828 2.576927 2.053897 46 H 4.227860 4.804229 5.416276 2.555832 5.204299 47 H 3.541555 4.577815 6.406877 3.897639 5.934005 48 H 4.647240 3.726991 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783007 11.997298 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833373 0.000000 11 C 2.202429 1.316532 5.757192 11.721556 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210067 4.413988 2.959539 9.974460 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288306 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177225 17 C 6.433842 8.090441 2.300817 7.744265 7.690933 18 C 5.710565 7.604188 1.376174 6.844785 7.016962 19 C 8.855288 11.078846 6.466605 1.158954 9.960668 20 C 6.186061 8.270715 2.455428 5.378700 7.481500 21 C 7.164402 9.210802 3.726579 4.819529 8.417075 22 C 7.911285 10.037698 4.865506 3.500823 9.117679 23 C 7.799624 10.017805 5.071412 2.586639 8.976856 24 C 6.909332 9.159816 4.230094 3.503390 8.103271 25 C 6.047685 8.252072 2.851314 4.822609 7.313903 26 C 3.657758 4.167875 4.416632 11.330323 4.285465 27 C 4.038111 4.526792 5.178828 11.552562 4.491602 28 C 5.010369 4.954130 6.520972 12.879330 5.160731 29 C 5.603949 5.081537 7.184858 13.934196 5.624071 30 C 5.332548 4.753871 6.661157 13.758776 5.454158 31 C 4.410870 4.285674 5.338139 12.518359 4.806629 32 H 2.093596 2.144069 6.857729 10.847283 1.077169 33 H 3.225081 2.145468 6.092310 12.480950 3.138945 34 H 3.454148 5.367742 1.993138 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319847 8.950358 3.339854 7.701909 8.556302 37 H 7.536515 9.447199 4.069769 5.620789 8.769308 38 H 8.765191 10.843165 5.823341 3.479609 9.938093 39 H 7.111745 9.369695 4.865095 3.484920 8.239430 40 H 5.537687 7.720350 2.495058 5.635458 6.796335 41 H 3.975180 4.881310 4.934001 10.780670 4.541436 42 H 6.516907 5.768611 8.253553 14.943442 6.392998 43 H 6.087988 5.234875 7.413553 14.645064 6.118011 44 H 3.279276 3.905404 3.766914 10.645125 4.105479 45 H 2.600895 4.193050 2.688219 8.939090 3.801598 46 H 5.621116 7.058338 2.928425 9.534947 6.702692 47 H 6.657407 7.844355 3.442935 10.479389 7.722573 48 H 5.897782 6.796855 4.135520 11.231571 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059178 4.642833 4.775076 3.904005 4.685362 18 C 6.701583 4.261761 4.243122 3.657464 4.328553 19 C 10.729661 8.843147 8.893758 8.885359 9.193359 20 C 7.539977 5.241863 5.256241 4.914149 5.440378 21 C 8.506316 6.291249 6.504434 6.129372 6.731571 22 C 9.463061 7.367367 7.566679 7.320520 7.834358 23 C 9.560932 7.552865 7.595342 7.511086 7.870380 24 C 8.712997 6.706133 6.560940 6.562502 6.804681 25 C 7.668848 5.507019 5.307283 5.204425 5.504014 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556883 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885200 34 H 4.664419 2.621647 1.920090 2.500076 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928194 5.585002 5.825542 4.937371 5.690472 37 H 8.664034 6.453061 6.799814 6.301038 7.018429 38 H 10.278434 8.231803 8.528952 8.252398 8.813443 39 H 9.030705 7.162966 6.898035 7.032278 7.137710 40 H 7.144127 5.016936 4.583646 4.572010 4.725252 41 H 4.483892 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091804 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560139 7.378068 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775073 6.558806 11.439566 7.717107 32 H 7.044162 8.467655 7.696361 10.057616 7.993652 33 H 5.482369 7.202635 7.028142 11.452177 8.019013 34 H 2.496698 4.242056 3.231402 7.103539 3.825669 35 H 2.116862 4.256751 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673101 8.597232 13.567629 9.808982 44 H 3.048899 4.665125 4.601962 9.545450 5.747032 45 H 2.623882 3.921982 3.447475 7.860581 4.309541 46 H 2.745581 4.788894 4.146486 8.476582 5.019927 47 H 2.700003 4.528833 4.396395 9.376464 5.559551 48 H 3.427346 5.714992 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055352 9.014339 7.910047 6.698277 27 C 8.711436 9.628103 9.391609 8.171413 7.077090 28 C 10.088318 11.009982 10.756322 9.517832 8.443337 29 C 10.818273 11.837005 11.712188 10.533774 9.381830 30 C 10.271405 11.383841 11.419648 10.339529 9.106162 31 C 8.914041 10.045530 10.136033 9.105258 7.844602 32 H 8.885856 9.449535 9.194982 8.331363 7.694760 33 H 8.971418 10.023978 10.224404 9.401908 8.275142 34 H 5.160363 6.037544 5.860439 4.727886 3.549544 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100735 8.731252 7.454488 6.457832 42 H 11.893310 12.903496 12.753138 11.555271 10.422608 43 H 10.977786 12.140551 12.261849 11.232128 9.968851 44 H 6.694177 7.868496 8.214050 7.466066 6.219090 45 H 5.285910 6.338322 6.570770 5.815809 4.650876 46 H 6.373841 7.347605 7.216199 6.058014 4.837759 47 H 6.757768 7.899559 8.039804 7.069657 5.768735 48 H 7.786296 8.873259 8.855656 7.735910 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174629 5.174333 5.768839 6.330434 6.324710 33 H 3.350742 4.241764 4.665099 4.385977 3.517364 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105929 37 H 8.310956 9.147198 10.505891 11.120046 10.450267 38 H 10.030603 10.650348 12.032915 12.827361 12.325756 39 H 8.136461 8.216072 9.514969 10.625614 10.571171 40 H 5.880807 6.139310 7.486901 8.480692 8.301491 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771061 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335158 5.210193 0.000000 35 H 2.797455 7.017054 4.408723 3.506186 0.000000 36 H 7.756720 9.312490 8.044133 5.277443 5.197338 37 H 9.075203 9.309882 9.029075 5.700689 6.818913 38 H 10.973195 10.250859 10.820538 7.063432 8.932392 39 H 9.408806 8.362812 9.784316 4.992111 8.045130 40 H 7.096823 7.194180 7.758503 2.737914 5.590518 41 H 3.357738 5.078017 4.935916 3.150637 4.414765 42 H 3.376615 7.020092 5.159057 6.903256 5.942124 43 H 2.128750 7.008750 3.760240 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433067 6.367163 2.574656 3.053682 47 H 4.501207 8.585471 6.689743 3.864960 2.512795 48 H 3.200025 7.614899 5.754163 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843712 10.146972 7.394849 5.468592 42 H 10.990619 12.198428 13.898534 11.608673 9.502185 43 H 9.597989 11.071263 13.048333 11.517928 9.210476 44 H 5.527622 6.688064 8.668040 8.014662 5.811871 45 H 4.821182 5.458743 7.180141 6.351063 4.310282 46 H 5.805914 6.817158 8.371358 6.278944 3.955929 47 H 5.431182 6.953916 8.829534 7.477586 5.104211 48 H 6.719098 8.079155 9.864358 7.988286 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187645 4.649093 4.322118 47 H 4.729273 6.819610 6.074925 4.773346 4.901181 48 H 3.322474 5.107257 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673954384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275668177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000050 -0.000008 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2730 375. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000178 0.000001466 -0.000000175 2 9 0.000001371 0.000001665 0.000000608 3 9 0.000000420 0.000000327 0.000000138 4 8 -0.000000139 -0.000000206 -0.000000024 5 7 0.000001597 0.000000013 0.000000540 6 7 0.000001547 -0.000001171 0.000000694 7 7 0.000002069 -0.000000687 0.000001069 8 7 -0.000000658 0.000000146 -0.000000090 9 7 -0.000002315 -0.000003381 -0.000001039 10 6 0.000001925 -0.000001455 0.000001023 11 6 0.000001996 0.000000089 0.000000943 12 6 0.000000853 0.000000048 0.000000419 13 6 0.000000447 0.000000497 0.000000110 14 6 -0.000000166 0.000001093 -0.000000039 15 6 -0.000000732 0.000001341 -0.000000347 16 6 -0.000000489 0.000000840 -0.000000359 17 6 -0.000000458 0.000000584 -0.000000353 18 6 -0.000000776 -0.000000012 -0.000000194 19 6 -0.000002226 -0.000002772 -0.000001080 20 6 -0.000001176 -0.000000615 -0.000000573 21 6 -0.000001165 -0.000000864 -0.000000673 22 6 -0.000001400 -0.000001576 -0.000000694 23 6 -0.000001845 -0.000002002 -0.000000924 24 6 -0.000001781 -0.000001905 -0.000000796 25 6 -0.000001452 -0.000001202 -0.000000543 26 6 0.000000599 0.000000778 0.000000229 27 6 0.000000385 0.000000412 0.000000108 28 6 0.000000560 0.000000634 0.000000443 29 6 0.000001093 0.000001312 0.000000463 30 6 0.000001314 0.000001647 0.000000596 31 6 0.000001002 0.000001349 0.000000587 32 1 0.000002032 -0.000001836 0.000000950 33 1 0.000002350 0.000000489 0.000001117 34 1 -0.000000344 -0.000000313 -0.000000136 35 1 0.000000242 0.000001640 0.000000096 36 1 -0.000000679 0.000000742 -0.000000312 37 1 -0.000000950 -0.000000456 -0.000000441 38 1 -0.000001522 -0.000001695 -0.000000723 39 1 -0.000002018 -0.000002261 -0.000000900 40 1 -0.000001401 -0.000001046 -0.000000673 41 1 -0.000000035 -0.000000056 -0.000000038 42 1 0.000001257 0.000001498 0.000000575 43 1 0.000001694 0.000002114 0.000000796 44 1 0.000001194 0.000000713 0.000000555 45 1 0.000000753 -0.000000089 0.000000378 46 1 -0.000001106 0.000000814 -0.000000526 47 1 -0.000001087 0.000001776 -0.000000508 48 1 -0.000000603 0.000001571 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000057 Search for a local minimum. Step number 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= 4.46D-11 DEPred=-2.25D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.51996052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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-0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.926112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092285 6.695087 2 9 0 -1.721945 11.017703 3.033577 3 9 0 2.311688 9.208298 -0.085586 4 8 0 1.182238 8.320709 4.471586 5 7 0 1.081373 11.279529 4.988730 6 7 0 2.355795 11.068388 5.374945 7 7 0 2.181666 13.006242 4.224094 8 7 0 -0.474761 7.323544 6.509804 9 7 0 3.565054 4.010548 12.040693 10 6 0 2.971508 12.130629 4.894051 11 6 0 0.999550 12.431915 4.301591 12 6 0 0.044968 10.310209 5.235656 13 6 0 0.064278 9.133266 4.230941 14 6 0 -1.252577 8.310131 4.388825 15 6 0 -1.247073 7.079942 3.480812 16 6 0 -1.420927 7.886507 5.817130 17 6 0 -2.169440 7.369963 8.065332 18 6 0 -0.874234 7.027262 7.792961 19 6 0 2.814058 4.523580 11.322376 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192532 6.308657 10.084394 22 6 0 0.700514 5.696758 10.942117 23 6 0 1.887079 5.154650 10.438776 24 6 0 2.164354 5.234321 9.071827 25 6 0 1.261850 5.845895 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191713 1.985633 28 6 0 1.306615 9.651824 0.684948 29 6 0 0.400639 10.547870 0.149016 30 6 0 -0.631534 11.001413 0.958254 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028132 12.282169 5.038537 33 1 0 0.071146 12.800433 3.897938 34 1 0 1.026360 7.880746 5.322885 35 1 0 -2.084111 8.960736 4.117918 36 1 0 -2.727431 7.222456 8.973518 37 1 0 -1.096360 6.741525 10.489475 38 1 0 0.491474 5.641242 12.000476 39 1 0 3.081853 4.815594 8.684642 40 1 0 1.469364 5.902895 7.163654 41 1 0 1.944196 8.496031 2.372370 42 1 0 0.507751 10.883023 -0.871657 43 1 0 -1.364382 11.708320 0.598539 44 1 0 -0.909882 10.827881 5.198379 45 1 0 0.190831 9.913820 6.237838 46 1 0 -0.389451 6.452564 3.715207 47 1 0 -2.156661 6.498612 3.621115 48 1 0 -1.184039 7.378475 2.435933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378408 3.427794 5.617148 3.005367 0.000000 6 N 6.183118 4.702397 5.768819 3.121384 1.348293 7 N 7.488889 4.539802 5.745835 4.797325 2.185601 8 N 2.551585 5.223642 7.403767 2.809683 4.514979 9 N 9.329649 12.576991 13.252703 9.030320 10.427700 10 C 7.350854 5.169958 5.811382 4.230302 2.075077 11 C 6.306612 3.318794 5.600066 4.118773 1.344191 12 C 3.965631 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063976 5.790599 2.436244 3.824204 15 C 3.753793 3.991426 5.469357 2.902186 5.033091 16 C 1.732903 4.200377 7.107854 2.962345 4.296551 17 C 1.712921 6.230956 9.481426 5.005265 5.942892 18 C 2.538949 6.268490 8.773740 4.115048 5.456179 19 C 8.173505 11.465302 12.342631 8.000897 9.421258 20 C 3.976221 7.543752 9.507666 4.791885 6.230379 21 C 4.690739 8.615581 10.867728 6.118984 7.231749 22 C 6.061743 9.834926 11.684905 6.998925 8.170385 23 C 6.750405 10.111252 11.286033 6.791767 8.238101 24 C 6.282663 9.220157 9.983607 5.626061 7.374894 25 C 4.970311 7.909980 9.023290 4.493861 6.325297 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660050 28 C 7.500375 4.068643 1.341868 4.015714 4.606810 29 C 7.731748 3.612035 2.345549 4.925012 4.941817 30 C 6.820814 2.344404 3.601030 4.776970 4.388182 31 C 5.519008 1.357241 4.053578 3.666246 3.354636 32 H 8.264885 6.219495 6.217032 4.910572 3.113061 33 H 6.230787 2.672157 5.813082 4.650970 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353311 6.087181 3.347200 4.019379 36 H 2.444970 7.120239 10.554792 6.062925 6.844367 37 H 4.413350 8.617857 11.381198 6.625770 7.456151 38 H 6.757349 10.686946 12.732240 8.021277 9.016808 39 H 7.105368 9.668359 9.838998 5.800363 7.710002 40 H 4.910259 7.307753 8.011658 3.629807 5.812832 41 H 6.505547 4.498513 2.585328 2.240095 3.916333 42 H 8.755657 4.498949 2.583950 5.964111 5.901729 43 H 7.252858 2.556210 4.497958 5.741225 5.043744 44 H 3.699604 2.319880 6.397018 3.345311 2.052568 45 H 3.617289 3.891601 6.706824 2.576925 2.053898 46 H 4.227867 4.804233 5.416294 2.555832 5.204304 47 H 3.541571 4.577812 6.406885 3.897638 5.934004 48 H 4.647249 3.726997 4.682565 3.260513 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676386 0.000000 9 N 9.783026 11.997311 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833398 0.000000 11 C 2.202430 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210061 4.413992 2.959539 9.974461 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886926 3.135379 10.288309 6.730758 16 C 4.958178 6.459731 1.300751 8.866554 6.177227 17 C 6.433839 8.090419 2.300817 7.744261 7.690924 18 C 5.710568 7.604179 1.376174 6.844783 7.016963 19 C 8.855306 11.078857 6.466605 1.158954 9.960691 20 C 6.186068 8.270710 2.455428 5.378699 7.481506 21 C 7.164351 9.210732 3.726572 4.819529 8.417017 22 C 7.911243 10.037639 4.865501 3.500823 9.117632 23 C 7.799640 10.017812 5.071412 2.586639 8.976873 24 C 6.909408 9.159889 4.230100 3.503390 8.103356 25 C 6.047765 8.252145 2.851321 4.822609 7.313987 26 C 3.657739 4.167874 4.416633 11.330327 4.285451 27 C 4.038087 4.526795 5.178833 11.552573 4.491586 28 C 5.010339 4.954128 6.520977 12.879343 5.160706 29 C 5.603918 5.081526 7.184861 13.934205 5.624042 30 C 5.332521 4.753856 6.661157 13.758779 5.454130 31 C 4.410849 4.285663 5.338137 12.518359 4.806608 32 H 2.093596 2.144069 6.857743 10.847320 1.077169 33 H 3.225082 2.145468 6.092304 12.480942 3.138945 34 H 3.454152 5.367754 1.993142 8.157961 4.693507 35 H 5.072976 5.879987 3.315346 10.917315 6.017466 36 H 7.319843 8.950332 3.339854 7.701901 8.556291 37 H 7.536414 9.447070 4.069756 5.620791 8.769194 38 H 8.765116 10.843066 5.823334 3.479608 9.938007 39 H 7.111869 9.369820 4.865104 3.484919 8.239569 40 H 5.537829 7.720487 2.495073 5.635459 6.796485 41 H 3.975159 4.881319 4.934009 10.780686 4.541426 42 H 6.516875 5.768598 8.253556 14.943453 6.392965 43 H 6.087962 5.234855 7.413551 14.645064 6.117982 44 H 3.279278 3.905401 3.766901 10.645108 4.105478 45 H 2.600900 4.193049 2.688217 8.939078 3.801601 46 H 5.621115 7.058350 2.928422 9.534949 6.702697 47 H 6.657405 7.844356 3.442939 10.479397 7.722571 48 H 5.897768 6.796856 4.135519 11.231572 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862134 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059150 4.642814 4.775069 3.904006 4.685371 18 C 6.701568 4.261747 4.243117 3.657464 4.328558 19 C 10.729661 8.843138 8.893758 8.885360 9.193362 20 C 7.539964 5.241849 5.256237 4.914149 5.440382 21 C 8.506243 6.291191 6.504404 6.129364 6.731585 22 C 9.462999 7.367317 7.566654 7.320514 7.834370 23 C 9.560928 7.552855 7.595341 7.511086 7.870383 24 C 8.713052 6.706164 6.560965 6.562510 6.804675 25 C 7.668906 5.507056 5.307311 5.204434 5.504005 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988717 3.631445 2.524608 3.556886 3.573080 28 C 4.572013 4.768036 3.792937 4.697692 4.577418 29 C 4.599152 5.104595 4.333169 5.071151 5.083536 30 C 3.985559 4.385383 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682262 4.707019 5.885211 34 H 4.664429 2.621646 1.920090 2.500079 3.033647 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928162 5.584982 5.825536 4.937372 5.690482 37 H 8.663907 6.452964 6.799761 6.301021 7.018447 38 H 10.278337 8.231731 8.528915 8.252388 8.813460 39 H 9.030806 7.163027 6.898079 7.032291 7.137697 40 H 7.144245 5.017020 4.583706 4.572026 4.725230 41 H 4.483909 3.885449 2.719273 3.784179 3.663079 42 H 5.422493 6.151549 5.412470 6.114834 6.040432 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166507 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540892 10.560150 7.378072 28 C 6.074135 8.471123 7.884686 11.904879 8.754096 29 C 6.521386 8.909122 8.511749 12.921325 9.526841 30 C 5.825329 8.127924 7.909868 12.698404 9.050875 31 C 4.495994 6.775062 6.558799 11.439565 7.717101 32 H 7.044167 8.467653 7.696369 10.057650 7.993666 33 H 5.482358 7.202596 7.028118 11.452167 8.018992 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596148 2.931924 37 H 4.821528 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158584 5.872344 4.619220 2.667326 3.396753 40 H 3.755213 4.025694 2.674450 4.583196 2.142991 41 H 4.854065 7.113357 6.283601 9.830546 6.939758 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673088 8.597224 13.567628 9.808975 44 H 3.048886 4.665094 4.601938 9.545433 5.747009 45 H 2.623883 3.921967 3.447461 7.860568 4.309525 46 H 2.745581 4.788901 4.146489 8.476584 5.019930 47 H 2.700007 4.528850 4.396407 9.376472 5.559562 48 H 3.427346 5.715000 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012761 9.055330 9.014340 7.910075 6.698306 27 C 8.711417 9.628089 9.391618 8.171446 7.077124 28 C 10.088300 11.009969 10.756332 9.517866 8.443370 29 C 10.818249 11.836986 11.712194 10.533805 9.381861 30 C 10.271374 11.383815 11.419648 10.339555 9.106189 31 C 8.914008 10.045502 10.136030 9.105282 7.844628 32 H 8.885805 9.449494 9.195011 8.331462 7.694855 33 H 8.971338 10.023909 10.224391 9.401951 8.275188 34 H 5.160342 6.037528 5.860442 4.727913 3.549578 35 H 6.797825 8.060855 8.379134 7.515107 6.143219 36 H 2.914582 4.237209 5.264647 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731266 7.454525 6.457870 42 H 11.893287 12.903478 12.753145 11.555303 10.422639 43 H 10.977752 12.140522 12.261846 11.232152 9.968876 44 H 6.694111 7.868439 8.214031 7.466086 6.219115 45 H 5.285845 6.338267 6.570756 5.815840 4.650915 46 H 6.373855 7.347618 7.216201 6.058004 4.837746 47 H 6.757800 7.899588 8.039812 7.069644 5.768719 48 H 7.786305 8.873267 8.855657 7.735904 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174611 5.174309 5.768804 6.330395 6.324676 33 H 3.350763 4.241792 4.665129 4.386003 3.517382 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105919 37 H 8.310905 9.147157 10.505850 11.119998 10.450210 38 H 10.030567 10.650321 12.032888 12.827328 12.325715 39 H 8.136509 8.216126 9.515024 10.625667 10.571219 40 H 5.880866 6.139373 7.486961 8.480749 8.301545 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359575 3.615954 4.721692 5.487576 5.324605 47 H 3.997810 4.616204 5.527939 5.915382 5.449042 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771036 0.000000 33 H 2.903766 4.150578 0.000000 34 H 4.417716 5.335167 5.210204 0.000000 35 H 2.797451 7.017049 4.408718 3.506188 0.000000 36 H 7.756709 9.312486 8.044089 5.277443 5.197338 37 H 9.075144 9.309773 9.028942 5.700650 6.818892 38 H 10.973152 10.250778 10.820434 7.063405 8.932379 39 H 9.408851 8.362970 9.784403 4.992155 8.045144 40 H 7.096876 7.194341 7.758604 2.737988 5.590535 41 H 3.357738 5.077999 4.935945 3.150641 4.414765 42 H 3.376615 7.020048 5.159082 6.903258 5.942121 43 H 2.128750 7.008714 3.760250 6.533407 4.522528 44 H 2.962872 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717793 2.380890 3.252353 46 H 4.351820 7.433070 6.367180 2.574656 3.053682 47 H 4.501208 8.585469 6.689746 3.864963 2.512793 48 H 3.200030 7.614885 5.754179 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294777 4.942075 4.287950 0.000000 40 H 4.757093 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843680 10.146952 7.394907 5.468658 42 H 10.990615 12.198381 13.898501 11.608727 9.502242 43 H 9.597976 11.071201 13.048287 11.517974 9.210527 44 H 5.527590 6.687958 8.667961 8.014709 5.811936 45 H 4.821166 5.458638 7.180062 6.351123 4.310371 46 H 5.805921 6.817179 8.371377 6.278925 3.955896 47 H 5.431201 6.953964 8.829575 7.477559 5.104167 48 H 6.719108 8.079166 9.864370 7.988275 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380071 6.439974 6.187656 4.649091 4.322117 47 H 4.729279 6.819615 6.074926 4.773342 4.901185 48 H 3.322473 5.107266 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678604136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280317854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000057 0.000009 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2760 412. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000297 0.000001343 -0.000000042 2 9 0.000001274 0.000001727 0.000000634 3 9 0.000000319 0.000000346 0.000000211 4 8 -0.000000070 -0.000000200 -0.000000081 5 7 0.000001295 -0.000000603 0.000000865 6 7 0.000001119 -0.000000914 0.000000566 7 7 0.000002730 -0.000000642 0.000001193 8 7 -0.000000615 0.000000191 -0.000000531 9 7 -0.000002495 -0.000003329 -0.000001212 10 6 0.000001904 -0.000001028 0.000000768 11 6 0.000002164 -0.000000254 0.000001004 12 6 0.000001051 0.000000393 0.000000480 13 6 0.000000187 0.000000404 0.000000199 14 6 -0.000000051 0.000001120 -0.000000076 15 6 -0.000000795 0.000001325 -0.000000384 16 6 -0.000000157 0.000000846 0.000000060 17 6 -0.000000788 0.000000779 -0.000000223 18 6 -0.000000819 0.000000138 -0.000000584 19 6 -0.000002049 -0.000002760 -0.000000929 20 6 -0.000001094 -0.000000735 -0.000000499 21 6 -0.000001193 -0.000000892 -0.000000401 22 6 -0.000001596 -0.000001561 -0.000000727 23 6 -0.000001727 -0.000002143 -0.000000737 24 6 -0.000001718 -0.000001835 -0.000000812 25 6 -0.000001375 -0.000001166 -0.000000804 26 6 0.000000581 0.000000704 0.000000331 27 6 0.000000326 0.000000387 0.000000239 28 6 0.000000648 0.000000731 0.000000103 29 6 0.000001067 0.000001266 0.000000554 30 6 0.000001329 0.000001620 0.000000644 31 6 0.000001160 0.000001363 0.000000406 32 1 0.000001946 -0.000001869 0.000000937 33 1 0.000002178 0.000000574 0.000001010 34 1 -0.000000339 -0.000000354 -0.000000187 35 1 0.000000224 0.000001593 0.000000116 36 1 -0.000000715 0.000000749 -0.000000347 37 1 -0.000000959 -0.000000541 -0.000000454 38 1 -0.000001557 -0.000001737 -0.000000724 39 1 -0.000001923 -0.000002258 -0.000000949 40 1 -0.000001381 -0.000001004 -0.000000633 41 1 0.000000019 -0.000000113 0.000000034 42 1 0.000001262 0.000001479 0.000000607 43 1 0.000001696 0.000002114 0.000000789 44 1 0.000001255 0.000000740 0.000000595 45 1 0.000000715 -0.000000152 0.000000312 46 1 -0.000001082 0.000000825 -0.000000509 47 1 -0.000001051 0.000001782 -0.000000510 48 1 -0.000000602 0.000001547 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001116 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 0.000000065 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= -3.73D-11 DEPred=-2.93D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.07349268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46999 0.53001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 0.00000 1.92784 A23 1.86516 -0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 -0.00000 0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 0.00000 1.92920 A43 2.10781 0.00000 -0.00000 0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 -0.00000 0.00000 2.24596 A45 1.98973 0.00000 -0.00000 0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 0.00000 2.09710 A53 2.07755 -0.00000 -0.00000 0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 0.00000 2.09660 A59 2.09269 -0.00000 -0.00000 0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 0.00000 2.08060 A65 2.09493 0.00000 -0.00000 0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 -0.00000 0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 -0.00000 0.00000 2.13569 A68 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 0.00000 2.08965 A70 2.08927 -0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 -0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 A76 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 -0.00000 0.00000 -0.00000 2.12188 A78 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 -0.00000 0.00000 2.07505 A82 2.05660 -0.00000 -0.00000 0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D2 3.13447 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 -0.00000 0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 -0.00000 0.00000 -0.00000 -3.11575 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.676153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092288 6.695092 2 9 0 -1.721944 11.017709 3.033573 3 9 0 2.311679 9.208278 -0.085587 4 8 0 1.182234 8.320713 4.471589 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355798 11.068388 5.374954 7 7 0 2.181687 13.006232 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565060 4.010547 12.040686 10 6 0 2.971519 12.130622 4.894055 11 6 0 0.999568 12.431911 4.301577 12 6 0 0.044969 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388830 15 6 0 -1.247081 7.079949 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169443 7.369964 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814063 4.523580 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192552 6.308615 10.084390 22 6 0 0.700496 5.696715 10.942110 23 6 0 1.887083 5.154651 10.438774 24 6 0 2.164376 5.234365 9.071831 25 6 0 1.261870 5.845938 8.221758 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306609 9.651811 0.684946 29 6 0 0.400635 10.547857 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028142 12.282158 5.038548 33 1 0 0.071168 12.800429 3.897914 34 1 0 1.026355 7.880752 5.322889 35 1 0 -2.084114 8.960745 4.117925 36 1 0 -2.727435 7.222456 8.973521 37 1 0 -1.096398 6.741447 10.489469 38 1 0 0.491440 5.641166 12.000464 39 1 0 3.081892 4.815671 8.684649 40 1 0 1.469399 5.902971 7.163665 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507746 10.883005 -0.871663 43 1 0 -1.364382 11.708315 0.598532 44 1 0 -0.909878 10.827894 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389459 6.452571 3.715212 47 1 0 -2.156669 6.498619 3.621127 48 1 0 -1.184051 7.378480 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378417 3.427799 5.617152 3.005363 0.000000 6 N 6.183121 4.702405 5.768836 3.121384 1.348293 7 N 7.488902 4.539810 5.745835 4.797317 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514978 9 N 9.329650 12.576995 13.252693 9.030317 10.427698 10 C 7.350860 5.169968 5.811396 4.230299 2.075077 11 C 6.306627 3.318799 5.600059 4.118764 1.344191 12 C 3.965639 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991425 5.469352 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005266 5.942901 18 C 2.538949 6.268497 8.773737 4.115048 5.456184 19 C 8.173507 11.465307 12.342622 8.000895 9.421258 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615603 10.867734 6.118996 7.231782 22 C 6.061743 9.834945 11.684909 6.998935 8.170414 23 C 6.750406 10.111258 11.286025 6.791765 8.238102 24 C 6.282665 9.220147 9.983586 5.626045 7.374866 25 C 4.970313 7.909970 9.023270 4.493843 6.325266 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776969 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264888 6.219506 6.217053 4.910569 3.113062 33 H 6.230807 2.672158 5.813064 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120248 10.554790 6.062926 6.844377 37 H 4.413351 8.617894 11.381215 6.625793 7.456210 38 H 6.757349 10.686974 12.732250 8.021293 9.016853 39 H 7.105370 9.668339 9.838967 5.800336 7.709952 40 H 4.910262 7.307728 8.011626 3.629769 5.812771 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699620 2.319879 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706826 2.576926 2.053897 46 H 4.227863 4.804231 5.416284 2.555832 5.204301 47 H 3.541563 4.577814 6.406880 3.897638 5.934004 48 H 4.647244 3.726994 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783016 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833385 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210064 4.413989 2.959539 9.974461 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288307 6.730759 16 C 4.958175 6.459733 1.300751 8.866554 6.177226 17 C 6.433840 8.090430 2.300817 7.744263 7.690928 18 C 5.710566 7.604184 1.376174 6.844784 7.016962 19 C 8.855297 11.078852 6.466605 1.158954 9.960679 20 C 6.186064 8.270713 2.455428 5.378699 7.481502 21 C 7.164378 9.210769 3.726576 4.819529 8.417047 22 C 7.911265 10.037671 4.865503 3.500823 9.117657 23 C 7.799632 10.017809 5.071412 2.586639 8.976864 24 C 6.909368 9.159851 4.230097 3.503390 8.103312 25 C 6.047723 8.252107 2.851317 4.822609 7.313943 26 C 3.657750 4.167875 4.416633 11.330325 4.285459 27 C 4.038100 4.526793 5.178830 11.552567 4.491595 28 C 5.010355 4.954129 6.520974 12.879336 5.160720 29 C 5.603935 5.081532 7.184859 13.934200 5.624058 30 C 5.332536 4.753864 6.661157 13.758777 5.454146 31 C 4.410861 4.285669 5.338138 12.518359 4.806620 32 H 2.093596 2.144069 6.857735 10.847301 1.077169 33 H 3.225082 2.145468 6.092307 12.480947 3.138945 34 H 3.454150 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319845 8.950346 3.339854 7.701905 8.556296 37 H 7.536467 9.447138 4.069763 5.620790 8.769254 38 H 8.765155 10.843118 5.823338 3.479608 9.938052 39 H 7.111804 9.369754 4.865099 3.484919 8.239496 40 H 5.537754 7.720415 2.495065 5.635458 6.796406 41 H 3.975171 4.881314 4.934005 10.780678 4.541432 42 H 6.516893 5.768606 8.253555 14.943447 6.392983 43 H 6.087976 5.234866 7.413552 14.645064 6.117998 44 H 3.279277 3.905402 3.766908 10.645118 4.105479 45 H 2.600897 4.193050 2.688218 8.939085 3.801599 46 H 5.621116 7.058343 2.928424 9.534947 6.702694 47 H 6.657406 7.844355 3.442937 10.479392 7.722572 48 H 5.897776 6.796855 4.135520 11.231571 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505242 1.499285 2.477731 17 C 7.059165 4.642824 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328556 19 C 10.729662 8.843143 8.893758 8.885360 9.193360 20 C 7.539971 5.241857 5.256239 4.914149 5.440379 21 C 8.506281 6.291222 6.504420 6.129368 6.731577 22 C 9.463032 7.367344 7.566667 7.320517 7.834364 23 C 9.560930 7.552861 7.595341 7.511086 7.870381 24 C 8.713023 6.706148 6.560952 6.562506 6.804678 25 C 7.668876 5.507037 5.307296 5.204429 5.504009 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033648 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928179 5.584993 5.825539 4.937371 5.690477 37 H 8.663975 6.453016 6.799789 6.301030 7.018437 38 H 10.278389 8.231770 8.528935 8.252393 8.813450 39 H 9.030753 7.162996 6.898056 7.032284 7.137703 40 H 7.144183 5.016977 4.583675 4.572018 4.725241 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909124 8.511750 12.921321 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439565 7.717104 32 H 7.044164 8.467654 7.696365 10.057632 7.993659 33 H 5.482364 7.202617 7.028131 11.452173 8.019004 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939753 42 H 7.578837 9.968890 9.583965 13.944744 10.595664 43 H 6.468630 8.673095 8.597228 13.567629 9.808979 44 H 3.048893 4.665111 4.601951 9.545442 5.747022 45 H 2.623882 3.921975 3.447469 7.860576 4.309534 46 H 2.745581 4.788897 4.146487 8.476582 5.019928 47 H 2.700005 4.528841 4.396400 9.376467 5.559556 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012776 9.055342 9.014340 7.910060 6.698291 27 C 8.711427 9.628096 9.391613 8.171429 7.077106 28 C 10.088309 11.009976 10.756327 9.517848 8.443353 29 C 10.818262 11.836996 11.712191 10.533788 9.381844 30 C 10.271390 11.383829 11.419648 10.339542 9.106174 31 C 8.914025 10.045517 10.136032 9.105270 7.844615 32 H 8.885832 9.449515 9.194996 8.331410 7.694805 33 H 8.971381 10.023946 10.224399 9.401929 8.275164 34 H 5.160353 6.037537 5.860441 4.727899 3.549560 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100731 8.731259 7.454505 6.457850 42 H 11.893299 12.903488 12.753141 11.555286 10.422622 43 H 10.977770 12.140538 12.261847 11.232140 9.968863 44 H 6.694147 7.868470 8.214042 7.466076 6.219103 45 H 5.285880 6.338296 6.570764 5.815825 4.650895 46 H 6.373847 7.347611 7.216199 6.058009 4.837752 47 H 6.757783 7.899572 8.039807 7.069650 5.768727 48 H 7.786300 8.873263 8.855656 7.735907 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330417 6.324695 33 H 3.350751 4.241776 4.665112 4.385988 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532877 9.935546 9.105924 37 H 8.310932 9.147179 10.505871 11.120023 10.450240 38 H 10.030586 10.650335 12.032902 12.827345 12.325737 39 H 8.136484 8.216097 9.514995 10.625639 10.571194 40 H 5.880835 6.139340 7.486929 8.480719 8.301517 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756715 9.312487 8.044113 5.277443 5.197338 37 H 9.075175 9.309830 9.029013 5.700671 6.818903 38 H 10.973175 10.250820 10.820490 7.063419 8.932386 39 H 9.408827 8.362887 9.784358 4.992132 8.045137 40 H 7.096848 7.194256 7.758551 2.737949 5.590526 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020072 5.159068 6.903257 5.942122 43 H 2.128750 7.008734 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351815 7.433068 6.367170 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614893 5.754170 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757104 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843697 10.146963 7.394877 5.468623 42 H 10.990617 12.198406 13.898518 11.608698 9.502212 43 H 9.597983 11.071234 13.048311 11.517950 9.210500 44 H 5.527607 6.688014 8.668004 8.014685 5.811902 45 H 4.821174 5.458694 7.180104 6.351092 4.310325 46 H 5.805917 6.817168 8.371366 6.278935 3.955913 47 H 5.431191 6.953939 8.829553 7.477573 5.104190 48 H 6.719103 8.079160 9.864363 7.988281 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676063876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277777635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000031 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2181 1092. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000223 0.000001414 -0.000000141 2 9 0.000001337 0.000001691 0.000000611 3 9 0.000000371 0.000000339 0.000000171 4 8 -0.000000101 -0.000000198 -0.000000061 5 7 0.000001459 -0.000000183 0.000000626 6 7 0.000001441 -0.000001094 0.000000670 7 7 0.000002233 -0.000000674 0.000001097 8 7 -0.000000618 0.000000125 -0.000000211 9 7 -0.000002372 -0.000003375 -0.000001093 10 6 0.000001921 -0.000001317 0.000000943 11 6 0.000002087 0.000000007 0.000000958 12 6 0.000000901 0.000000166 0.000000446 13 6 0.000000340 0.000000446 0.000000151 14 6 -0.000000111 0.000001104 -0.000000046 15 6 -0.000000765 0.000001327 -0.000000371 16 6 -0.000000423 0.000000889 -0.000000220 17 6 -0.000000522 0.000000653 -0.000000315 18 6 -0.000000785 0.000000028 -0.000000285 19 6 -0.000002111 -0.000002790 -0.000000974 20 6 -0.000001164 -0.000000647 -0.000000584 21 6 -0.000001175 -0.000000855 -0.000000625 22 6 -0.000001538 -0.000001535 -0.000000682 23 6 -0.000001803 -0.000002053 -0.000000889 24 6 -0.000001761 -0.000001871 -0.000000876 25 6 -0.000001459 -0.000001183 -0.000000613 26 6 0.000000622 0.000000733 0.000000251 27 6 0.000000359 0.000000402 0.000000162 28 6 0.000000612 0.000000656 0.000000322 29 6 0.000001088 0.000001292 0.000000493 30 6 0.000001309 0.000001645 0.000000615 31 6 0.000001039 0.000001370 0.000000531 32 1 0.000002010 -0.000001849 0.000000944 33 1 0.000002311 0.000000509 0.000001093 34 1 -0.000000343 -0.000000334 -0.000000151 35 1 0.000000234 0.000001619 0.000000106 36 1 -0.000000698 0.000000749 -0.000000330 37 1 -0.000000943 -0.000000487 -0.000000437 38 1 -0.000001528 -0.000001706 -0.000000702 39 1 -0.000001977 -0.000002275 -0.000000916 40 1 -0.000001391 -0.000001042 -0.000000655 41 1 -0.000000020 -0.000000073 -0.000000010 42 1 0.000001260 0.000001493 0.000000582 43 1 0.000001694 0.000002115 0.000000792 44 1 0.000001222 0.000000726 0.000000572 45 1 0.000000742 -0.000000120 0.000000361 46 1 -0.000001091 0.000000818 -0.000000516 47 1 -0.000001070 0.000001781 -0.000000507 48 1 -0.000000602 0.000001562 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003375 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 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= -2.64D-11 DEPred=-2.68D-11 R= 9.86D-01 Trust test= 9.86D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.35108209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. 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 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 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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 0.000025 0.000004 NO Predicted change in Energy=-7.670068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092292 6.695090 2 9 0 -1.721947 11.017702 3.033574 3 9 0 2.311690 9.208295 -0.085584 4 8 0 1.182238 8.320713 4.471588 5 7 0 1.081371 11.279532 4.988730 6 7 0 2.355792 11.068394 5.374949 7 7 0 2.181664 13.006244 4.224091 8 7 0 -0.474761 7.323545 6.509805 9 7 0 3.565052 4.010538 12.040688 10 6 0 2.971505 12.130635 4.894053 11 6 0 0.999549 12.431917 4.301587 12 6 0 0.044966 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252576 8.310131 4.388826 15 6 0 -1.247070 7.079942 3.480815 16 6 0 -1.420926 7.886509 5.817132 17 6 0 -2.169438 7.369970 8.065335 18 6 0 -0.874233 7.027265 7.792963 19 6 0 2.814057 4.523573 11.322373 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192531 6.308656 10.084394 22 6 0 0.700514 5.696754 10.942116 23 6 0 1.887079 5.154645 10.438774 24 6 0 2.164353 5.234318 9.071825 25 6 0 1.261850 5.845893 8.221750 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217023 9.191713 1.985635 28 6 0 1.306616 9.651822 0.684949 29 6 0 0.400640 10.547866 0.149015 30 6 0 -0.631534 11.001409 0.958251 31 6 0 -0.717789 10.539230 2.255862 32 1 0 4.028128 12.282176 5.038541 33 1 0 0.071145 12.800432 3.897930 34 1 0 1.026360 7.880749 5.322887 35 1 0 -2.084111 8.960735 4.117918 36 1 0 -2.727428 7.222465 8.973522 37 1 0 -1.096359 6.741525 10.489476 38 1 0 0.491475 5.641238 12.000475 39 1 0 3.081851 4.815590 8.684638 40 1 0 1.469363 5.902895 7.163653 41 1 0 1.944197 8.496032 2.372373 42 1 0 0.507752 10.883017 -0.871659 43 1 0 -1.364382 11.708315 0.598535 44 1 0 -0.909884 10.827884 5.198376 45 1 0 0.190828 9.913825 6.237838 46 1 0 -0.389448 6.452565 3.715212 47 1 0 -2.156658 6.498610 3.621118 48 1 0 -1.184036 7.378473 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832622 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778208 0.000000 5 N 5.378404 3.427795 5.617149 3.005366 0.000000 6 N 6.183113 4.702399 5.768824 3.121384 1.348293 7 N 7.488886 4.539803 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403765 2.809683 4.514981 9 N 9.329649 12.576995 13.252700 9.030320 10.427707 10 C 7.350849 5.169960 5.811386 4.230302 2.075077 11 C 6.306608 3.318795 5.600064 4.118771 1.344191 12 C 3.965627 2.910616 5.887940 2.415636 1.440378 13 C 3.993354 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753795 3.991427 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296550 17 C 1.712920 6.230957 9.481425 5.005264 5.942890 18 C 2.538949 6.268492 8.773739 4.115047 5.456179 19 C 8.173506 11.465306 12.342628 8.000897 9.421265 20 C 3.976221 7.543754 9.507664 4.791884 6.230382 21 C 4.690739 8.615584 10.867726 6.118983 7.231752 22 C 6.061743 9.834930 11.684903 6.998925 8.170390 23 C 6.750405 10.111256 11.286030 6.791767 8.238106 24 C 6.282663 9.220159 9.983603 5.626061 7.374899 25 C 4.970311 7.909982 9.023287 4.493861 6.325301 26 C 5.199206 2.365593 3.614185 2.346011 2.877619 27 C 6.351654 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731748 3.612035 2.345549 4.925012 4.941818 30 C 6.820813 2.344404 3.601030 4.776970 4.388183 31 C 5.519007 1.357241 4.053578 3.666246 3.354637 32 H 8.264880 6.219497 6.217038 4.910572 3.113062 33 H 6.230785 2.672156 5.813077 4.650967 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120239 10.554791 6.062924 6.844364 37 H 4.413351 8.617861 11.381197 6.625769 7.456154 38 H 6.757349 10.686951 12.732238 8.021277 9.016813 39 H 7.105368 9.668361 9.838994 5.800363 7.710008 40 H 4.910259 7.307753 8.011655 3.629807 5.812836 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252858 2.556211 4.497958 5.741225 5.043746 44 H 3.699601 2.319881 6.397018 3.345311 2.052568 45 H 3.617284 3.891602 6.706824 2.576925 2.053898 46 H 4.227869 4.804233 5.416293 2.555832 5.204303 47 H 3.541575 4.577813 6.406884 3.897638 5.934004 48 H 4.647251 3.726997 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676388 0.000000 9 N 9.783032 11.997320 7.608336 0.000000 10 C 1.318605 1.356241 6.131518 10.833405 0.000000 11 C 2.202430 1.316531 5.757194 11.721566 2.080961 12 C 2.436013 3.585712 3.288428 9.918940 3.463417 13 C 3.210062 4.413991 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465137 10.012344 5.717898 15 C 5.698781 6.886925 3.135376 10.288303 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433835 8.090417 2.300817 7.744261 7.690920 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855312 11.078865 6.466605 1.158954 9.960697 20 C 6.186070 8.270713 2.455428 5.378699 7.481508 21 C 7.164352 9.210736 3.726572 4.819529 8.417019 22 C 7.911246 10.037645 4.865501 3.500823 9.117636 23 C 7.799644 10.017818 5.071411 2.586639 8.976878 24 C 6.909413 9.159894 4.230099 3.503390 8.103361 25 C 6.047768 8.252149 2.851320 4.822609 7.313991 26 C 3.657742 4.167874 4.416633 11.330328 4.285453 27 C 4.038091 4.526795 5.178832 11.552572 4.491588 28 C 5.010344 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081527 7.184861 13.934204 5.624045 30 C 5.332525 4.753857 6.661157 13.758780 5.454134 31 C 4.410852 4.285664 5.338138 12.518361 4.806611 32 H 2.093596 2.144069 6.857744 10.847326 1.077169 33 H 3.225082 2.145468 6.092306 12.480951 3.138945 34 H 3.454154 5.367754 1.993142 8.157962 4.693508 35 H 5.072977 5.879988 3.315347 10.917316 6.017467 36 H 7.319838 8.950329 3.339854 7.701902 8.556286 37 H 7.536414 9.447074 4.069756 5.620791 8.769195 38 H 8.765119 10.843072 5.823335 3.479608 9.938011 39 H 7.111875 9.369826 4.865103 3.484919 8.239575 40 H 5.537834 7.720490 2.495072 5.635459 6.796489 41 H 3.975163 4.881318 4.934008 10.780684 4.541428 42 H 6.516879 5.768599 8.253556 14.943452 6.392969 43 H 6.087965 5.234856 7.413552 14.645066 6.117985 44 H 3.279278 3.905401 3.766904 10.645116 4.105478 45 H 2.600899 4.193050 2.688220 8.939085 3.801601 46 H 5.621116 7.058349 2.928419 9.534942 6.702697 47 H 6.657405 7.844356 3.442935 10.479390 7.722572 48 H 5.897770 6.796856 4.135517 11.231566 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059149 4.642812 4.775068 3.904006 4.685371 18 C 6.701569 4.261748 4.243117 3.657463 4.328556 19 C 10.729669 8.843144 8.893760 8.885359 9.193357 20 C 7.539968 5.241853 5.256238 4.914149 5.440379 21 C 8.506247 6.291195 6.504405 6.129364 6.731582 22 C 9.463005 7.367322 7.566656 7.320513 7.834367 23 C 9.560934 7.552860 7.595342 7.511085 7.870378 24 C 8.713058 6.706169 6.560966 6.562508 6.804669 25 C 7.668911 5.507060 5.307312 5.204433 5.504000 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083536 30 C 3.985558 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120547 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664429 2.621647 1.920090 2.500078 3.033645 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928160 5.584980 5.825535 4.937372 5.690483 37 H 8.663912 6.452968 6.799762 6.301021 7.018445 38 H 10.278343 8.231736 8.528916 8.252388 8.813456 39 H 9.030812 7.163033 6.898080 7.032289 7.137691 40 H 7.144248 5.017024 4.583707 4.572024 4.725224 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151549 5.412470 6.114834 6.040431 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169161 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709270 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276220 6.743218 27 C 4.831429 7.193721 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884685 11.904877 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698405 9.050876 31 C 4.495994 6.775062 6.558800 11.439566 7.717102 32 H 7.044166 8.467649 7.696368 10.057655 7.993667 33 H 5.482358 7.202597 7.028121 11.452176 8.018997 34 H 2.496701 4.242056 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872344 4.619220 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283599 9.830544 6.939756 42 H 7.578837 9.968887 9.583965 13.944748 10.595664 43 H 6.468628 8.673088 8.597224 13.567630 9.808976 44 H 3.048886 4.665094 4.601940 9.545439 5.747013 45 H 2.623882 3.921964 3.447463 7.860575 4.309529 46 H 2.745581 4.788901 4.146487 8.476577 5.019926 47 H 2.700007 4.528851 4.396405 9.376465 5.559558 48 H 3.427346 5.715000 5.377459 10.154012 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012762 9.055331 9.014341 7.910075 6.698306 27 C 8.711416 9.628088 9.391617 8.171444 7.077122 28 C 10.088299 11.009968 10.756330 9.517864 8.443368 29 C 10.818249 11.836986 11.712193 10.533803 9.381859 30 C 10.271375 11.383816 11.419649 10.339555 9.106188 31 C 8.914009 10.045504 10.136032 9.105283 7.844628 32 H 8.885806 9.449497 9.195015 8.331467 7.694859 33 H 8.971345 10.023917 10.224398 9.401957 8.275192 34 H 5.160341 6.037528 5.860442 4.727913 3.549578 35 H 6.797826 8.060855 8.379135 7.515107 6.143219 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296113 9.100725 8.731263 7.454522 6.457867 42 H 11.893287 12.903478 12.753144 11.555302 10.422637 43 H 10.977754 12.140524 12.261847 11.232153 9.968876 44 H 6.694116 7.868445 8.214037 7.466091 6.219120 45 H 5.285849 6.338272 6.570763 5.815846 4.650921 46 H 6.373851 7.347613 7.216195 6.057997 4.837740 47 H 6.757796 7.899583 8.039806 7.069637 5.768713 48 H 7.786302 8.873264 8.855652 7.735899 6.465818 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330400 6.324680 33 H 3.350760 4.241788 4.665124 4.385998 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235578 8.262397 9.532876 9.935543 9.105919 37 H 8.310906 9.147157 10.505850 11.119999 10.450212 38 H 10.030568 10.650320 12.032887 12.827328 12.325717 39 H 8.136509 8.216124 9.515021 10.625665 10.571218 40 H 5.880866 6.139371 7.486958 8.480747 8.301544 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335168 5.210203 0.000000 35 H 2.797451 7.017050 4.408718 3.506187 0.000000 36 H 7.756708 9.312480 8.044089 5.277442 5.197339 37 H 9.075146 9.309773 9.028948 5.700650 6.818893 38 H 10.973154 10.250780 10.820443 7.063405 8.932380 39 H 9.408851 8.362976 9.784408 4.992156 8.045144 40 H 7.096876 7.194345 7.758607 2.737988 5.590534 41 H 3.357738 5.078003 4.935941 3.150640 4.414765 42 H 3.376615 7.020054 5.159077 6.903258 5.942121 43 H 2.128750 7.008719 3.760247 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380892 3.252352 46 H 4.351820 7.433071 6.367177 2.574654 3.053682 47 H 4.501208 8.585470 6.689745 3.864961 2.512793 48 H 3.200031 7.614887 5.754176 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843678 10.146950 7.394904 5.468655 42 H 10.990615 12.198382 13.898501 11.608724 9.502239 43 H 9.597976 11.071204 13.048290 11.517974 9.210526 44 H 5.527589 6.687963 8.667967 8.014715 5.811940 45 H 4.821162 5.458641 7.180068 6.351130 4.310376 46 H 5.805921 6.817176 8.371372 6.278918 3.955890 47 H 5.431203 6.953962 8.829570 7.477551 5.104161 48 H 6.719109 8.079165 9.864367 7.988269 5.618644 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439973 6.187655 4.649091 4.322116 47 H 4.729278 6.819615 6.074927 4.773342 4.901184 48 H 3.322472 5.107265 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678124907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279838622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000024 0.000006 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2368 2171. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000273 0.000001377 -0.000000072 2 9 0.000001297 0.000001715 0.000000630 3 9 0.000000349 0.000000338 0.000000189 4 8 -0.000000089 -0.000000198 -0.000000051 5 7 0.000001389 -0.000000472 0.000000798 6 7 0.000001199 -0.000000966 0.000000587 7 7 0.000002609 -0.000000654 0.000001170 8 7 -0.000000653 0.000000201 -0.000000444 9 7 -0.000002467 -0.000003327 -0.000001184 10 6 0.000001900 -0.000001129 0.000000824 11 6 0.000002118 -0.000000181 0.000001001 12 6 0.000001024 0.000000311 0.000000465 13 6 0.000000247 0.000000435 0.000000159 14 6 -0.000000085 0.000001118 -0.000000068 15 6 -0.000000779 0.000001330 -0.000000369 16 6 -0.000000208 0.000000805 -0.000000029 17 6 -0.000000728 0.000000725 -0.000000253 18 6 -0.000000813 0.000000116 -0.000000517 19 6 -0.000002085 -0.000002772 -0.000000960 20 6 -0.000001102 -0.000000711 -0.000000492 21 6 -0.000001176 -0.000000900 -0.000000445 22 6 -0.000001533 -0.000001573 -0.000000731 23 6 -0.000001774 -0.000002097 -0.000000788 24 6 -0.000001729 -0.000001858 -0.000000781 25 6 -0.000001382 -0.000001175 -0.000000748 26 6 0.000000575 0.000000734 0.000000315 27 6 0.000000347 0.000000392 0.000000202 28 6 0.000000617 0.000000713 0.000000186 29 6 0.000001069 0.000001281 0.000000534 30 6 0.000001330 0.000001624 0.000000631 31 6 0.000001128 0.000001354 0.000000437 32 1 0.000001963 -0.000001861 0.000000940 33 1 0.000002202 0.000000561 0.000001027 34 1 -0.000000334 -0.000000347 -0.000000170 35 1 0.000000227 0.000001606 0.000000110 36 1 -0.000000705 0.000000750 -0.000000337 37 1 -0.000000962 -0.000000524 -0.000000452 38 1 -0.000001548 -0.000001732 -0.000000732 39 1 -0.000001945 -0.000002252 -0.000000935 40 1 -0.000001384 -0.000001009 -0.000000643 41 1 0.000000007 -0.000000100 0.000000013 42 1 0.000001259 0.000001482 0.000000601 43 1 0.000001697 0.000002113 0.000000790 44 1 0.000001233 0.000000730 0.000000583 45 1 0.000000726 -0.000000132 0.000000323 46 1 -0.000001091 0.000000824 -0.000000514 47 1 -0.000001063 0.000001777 -0.000000510 48 1 -0.000000605 0.000001556 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001114 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 0.000000042 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.82D-11 DEPred=-7.67D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.20985696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.808356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092290 6.695095 2 9 0 -1.721944 11.017713 3.033571 3 9 0 2.311674 9.208267 -0.085588 4 8 0 1.182232 8.320716 4.471590 5 7 0 1.081383 11.279532 4.988727 6 7 0 2.355799 11.068388 5.374960 7 7 0 2.181698 13.006227 4.224079 8 7 0 -0.474764 7.323558 6.509812 9 7 0 3.565064 4.010547 12.040682 10 6 0 2.971525 12.130619 4.894058 11 6 0 0.999577 12.431909 4.301570 12 6 0 0.044969 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252583 8.310143 4.388833 15 6 0 -1.247085 7.079953 3.480823 16 6 0 -1.420930 7.886521 5.817140 17 6 0 -2.169444 7.369965 8.065338 18 6 0 -0.874237 7.027267 7.792967 19 6 0 2.814066 4.523580 11.322369 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192562 6.308593 10.084387 22 6 0 0.700486 5.696693 10.942107 23 6 0 1.887084 5.154651 10.438773 24 6 0 2.164388 5.234387 9.071833 25 6 0 1.261881 5.845960 8.221760 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217013 9.191702 1.985633 28 6 0 1.306606 9.651804 0.684945 29 6 0 0.400633 10.547850 0.149009 30 6 0 -0.631536 11.001404 0.958246 31 6 0 -0.717790 10.539231 2.255859 32 1 0 4.028148 12.282153 5.038555 33 1 0 0.071180 12.800427 3.897900 34 1 0 1.026352 7.880755 5.322891 35 1 0 -2.084116 8.960750 4.117928 36 1 0 -2.727436 7.222456 8.973523 37 1 0 -1.096418 6.741406 10.489466 38 1 0 0.491423 5.641126 12.000458 39 1 0 3.081912 4.815710 8.684652 40 1 0 1.469418 5.903010 7.163671 41 1 0 1.944185 8.496019 2.372373 42 1 0 0.507744 10.882995 -0.871667 43 1 0 -1.364382 11.708312 0.598528 44 1 0 -0.909876 10.827901 5.198370 45 1 0 0.190826 9.913837 6.237838 46 1 0 -0.389462 6.452575 3.715214 47 1 0 -2.156673 6.498623 3.621133 48 1 0 -1.184059 7.378483 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832638 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378422 3.427802 5.617154 3.005361 0.000000 6 N 6.183122 4.702410 5.768845 3.121384 1.348293 7 N 7.488908 4.539814 5.745835 4.797313 2.185601 8 N 2.551584 5.223647 7.403760 2.809681 4.514978 9 N 9.329651 12.576998 13.252687 9.030315 10.427698 10 C 7.350863 5.169973 5.811404 4.230297 2.075077 11 C 6.306634 3.318802 5.600055 4.118759 1.344191 12 C 3.965644 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753786 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107850 2.962344 4.296553 17 C 1.712920 6.230971 9.481423 5.005266 5.942906 18 C 2.538949 6.268502 8.773735 4.115048 5.456186 19 C 8.173508 11.465309 12.342616 8.000893 9.421257 20 C 3.976222 7.543762 9.507658 4.791884 6.230385 21 C 4.690740 8.615615 10.867737 6.119002 7.231800 22 C 6.061744 9.834956 11.684910 6.998939 8.170428 23 C 6.750407 10.111261 11.286020 6.791763 8.238102 24 C 6.282666 9.220143 9.983575 5.626036 7.374851 25 C 4.970314 7.909965 9.023260 4.493833 6.325250 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606817 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388192 31 C 5.519018 1.357241 4.053578 3.666246 3.354644 32 H 8.264890 6.219511 6.217065 4.910568 3.113062 33 H 6.230818 2.672158 5.813055 4.650954 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120254 10.554789 6.062926 6.844382 37 H 4.413351 8.617914 11.381224 6.625805 7.456241 38 H 6.757349 10.686989 12.732255 8.021301 9.016876 39 H 7.105371 9.668329 9.838950 5.800322 7.709926 40 H 4.910264 7.307715 8.011609 3.629749 5.812740 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901738 43 H 7.252869 2.556210 4.497958 5.741225 5.043755 44 H 3.699628 2.319879 6.397016 3.345311 2.052568 45 H 3.617295 3.891601 6.706828 2.576926 2.053897 46 H 4.227862 4.804230 5.416278 2.555832 5.204299 47 H 3.541558 4.577815 6.406878 3.897639 5.934005 48 H 4.647242 3.726992 4.682561 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676383 0.000000 9 N 9.783011 11.997301 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833378 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210066 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886923 3.135379 10.288305 6.730760 16 C 4.958174 6.459734 1.300751 8.866554 6.177225 17 C 6.433840 8.090436 2.300817 7.744264 7.690930 18 C 5.710565 7.604187 1.376174 6.844785 7.016962 19 C 8.855292 11.078849 6.466605 1.158954 9.960673 20 C 6.186062 8.270714 2.455428 5.378700 7.481500 21 C 7.164391 9.210788 3.726578 4.819529 8.417063 22 C 7.911276 10.037687 4.865505 3.500823 9.117670 23 C 7.799627 10.017807 5.071412 2.586639 8.976859 24 C 6.909347 9.159831 4.230095 3.503390 8.103288 25 C 6.047701 8.252087 2.851315 4.822609 7.313920 26 C 3.657755 4.167875 4.416632 11.330324 4.285463 27 C 4.038108 4.526793 5.178829 11.552563 4.491601 28 C 5.010365 4.954131 6.520972 12.879331 5.160728 29 C 5.603945 5.081536 7.184859 13.934197 5.624067 30 C 5.332544 4.753869 6.661157 13.758776 5.454154 31 C 4.410867 4.285672 5.338139 12.518359 4.806626 32 H 2.093596 2.144069 6.857731 10.847290 1.077169 33 H 3.225081 2.145468 6.092309 12.480950 3.138945 34 H 3.454149 5.367744 1.993138 8.157958 4.693500 35 H 5.072979 5.879993 3.315346 10.917315 6.017471 36 H 7.319845 8.950353 3.339854 7.701908 8.556299 37 H 7.536494 9.447173 4.069766 5.620790 8.769285 38 H 8.765175 10.843146 5.823340 3.479609 9.938075 39 H 7.111771 9.369720 4.865097 3.484919 8.239458 40 H 5.537716 7.720378 2.495061 5.635458 6.796365 41 H 3.975177 4.881312 4.934002 10.780673 4.541436 42 H 6.516903 5.768610 8.253554 14.943444 6.392994 43 H 6.087984 5.234872 7.413553 14.645064 6.118007 44 H 3.279277 3.905403 3.766912 10.645123 4.105479 45 H 2.600895 4.193050 2.688219 8.939089 3.801599 46 H 5.621116 7.058340 2.928424 9.534946 6.702693 47 H 6.657407 7.844355 3.442935 10.479389 7.722573 48 H 5.897780 6.796856 4.135520 11.231570 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059173 4.642829 4.775074 3.904005 4.685364 18 C 6.701581 4.261759 4.243121 3.657464 4.328554 19 C 10.729662 8.843146 8.893758 8.885359 9.193359 20 C 7.539975 5.241861 5.256240 4.914149 5.440378 21 C 8.506302 6.291238 6.504428 6.129370 6.731573 22 C 9.463050 7.367358 7.566674 7.320518 7.834360 23 C 9.560932 7.552864 7.595342 7.511086 7.870380 24 C 8.713008 6.706140 6.560945 6.562503 6.804679 25 C 7.668861 5.507027 5.307288 5.204427 5.504011 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826905 3.682252 4.707017 5.885202 34 H 4.664420 2.621647 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928188 5.584998 5.825541 4.937371 5.690474 37 H 8.664010 6.453043 6.799804 6.301035 7.018432 38 H 10.278416 8.231790 8.528945 8.252396 8.813445 39 H 9.030726 7.162979 6.898044 7.032280 7.137706 40 H 7.144151 5.016954 4.583658 4.572013 4.725246 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040424 43 H 4.452461 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727611 10.276217 6.743219 27 C 4.831427 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471123 7.884684 11.904869 8.754092 29 C 6.521385 8.909126 8.511750 12.921318 9.526840 30 C 5.825332 8.127932 7.909872 12.698403 9.050878 31 C 4.495998 6.775071 6.558805 11.439566 7.717106 32 H 7.044163 8.467654 7.696362 10.057622 7.993654 33 H 5.482367 7.202628 7.028138 11.452177 8.019010 34 H 2.496699 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724494 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583965 13.944741 10.595663 43 H 6.468631 8.673098 8.597230 13.567629 9.808981 44 H 3.048897 4.665120 4.601958 9.545448 5.747029 45 H 2.623882 3.921979 3.447473 7.860580 4.309538 46 H 2.745581 4.788896 4.146487 8.476581 5.019927 47 H 2.700004 4.528836 4.396397 9.376464 5.559552 48 H 3.427346 5.714993 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012783 9.055348 9.014339 7.910053 6.698283 27 C 8.711432 9.628100 9.391610 8.171419 7.077096 28 C 10.088314 11.009979 10.756324 9.517839 8.443343 29 C 10.818268 11.837001 11.712189 10.533779 9.381835 30 C 10.271399 11.383836 11.419648 10.339534 9.106167 31 C 8.914035 10.045525 10.136032 9.105263 7.844608 32 H 8.885845 9.449526 9.194987 8.331383 7.694778 33 H 8.971404 10.023966 10.224403 9.401918 8.275152 34 H 5.160358 6.037541 5.860440 4.727891 3.549551 35 H 6.797834 8.060861 8.379135 7.515101 6.143212 36 H 2.914576 4.237208 5.264654 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296124 9.100733 8.731254 7.454494 6.457839 42 H 11.893305 12.903493 12.753139 11.555277 10.422613 43 H 10.977780 12.140546 12.261848 11.232133 9.968856 44 H 6.694165 7.868486 8.214048 7.466071 6.219096 45 H 5.285898 6.338312 6.570769 5.815817 4.650885 46 H 6.373843 7.347607 7.216198 6.058011 4.837756 47 H 6.757773 7.899563 8.039804 7.069652 5.768730 48 H 7.786298 8.873260 8.855655 7.735908 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768834 6.330429 6.324706 33 H 3.350745 4.241768 4.665103 4.385981 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936683 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105927 37 H 8.310946 9.147190 10.505882 11.120037 10.450256 38 H 10.030596 10.650342 12.032909 12.827355 12.325748 39 H 8.136471 8.216082 9.514979 10.625624 10.571180 40 H 5.880819 6.139322 7.486912 8.480703 8.301502 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615941 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771057 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335160 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756718 9.312487 8.044125 5.277443 5.197338 37 H 9.075192 9.309859 9.029050 5.700681 6.818909 38 H 10.973187 10.250842 10.820519 7.063426 8.932389 39 H 9.408815 8.362844 9.784334 4.992120 8.045133 40 H 7.096833 7.194212 7.758524 2.737929 5.590521 41 H 3.357738 5.078015 4.935920 3.150638 4.414765 42 H 3.376615 7.020086 5.159060 6.903256 5.942123 43 H 2.128750 7.008745 3.760241 6.533407 4.522532 44 H 2.962870 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351812 7.433067 6.367165 2.574656 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512795 48 H 3.200026 7.614898 5.754165 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278094 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843705 10.146967 7.394860 5.468604 42 H 10.990619 12.198419 13.898527 11.608683 9.502196 43 H 9.597987 11.071251 13.048324 11.517937 9.210486 44 H 5.527616 6.688044 8.668026 8.014673 5.811885 45 H 4.821178 5.458723 7.180126 6.351076 4.310301 46 H 5.805916 6.817162 8.371361 6.278939 3.955921 47 H 5.431186 6.953925 8.829541 7.477579 5.104200 48 H 6.719100 8.079157 9.864360 7.988283 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649093 4.322117 47 H 4.729273 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674570239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276284026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000040 -0.000009 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3469 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2065 292. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000179 0.000001450 -0.000000156 2 9 0.000001359 0.000001672 0.000000613 3 9 0.000000407 0.000000331 0.000000150 4 8 -0.000000134 -0.000000211 -0.000000029 5 7 0.000001579 -0.000000051 0.000000548 6 7 0.000001507 -0.000001137 0.000000700 7 7 0.000002133 -0.000000696 0.000001057 8 7 -0.000000657 0.000000162 -0.000000162 9 7 -0.000002332 -0.000003377 -0.000001056 10 6 0.000001924 -0.000001419 0.000001007 11 6 0.000001995 0.000000072 0.000000972 12 6 0.000000869 0.000000078 0.000000420 13 6 0.000000428 0.000000484 0.000000131 14 6 -0.000000164 0.000001092 -0.000000041 15 6 -0.000000731 0.000001341 -0.000000346 16 6 -0.000000441 0.000000841 -0.000000315 17 6 -0.000000511 0.000000614 -0.000000330 18 6 -0.000000783 -0.000000002 -0.000000236 19 6 -0.000002201 -0.000002780 -0.000001056 20 6 -0.000001158 -0.000000637 -0.000000550 21 6 -0.000001182 -0.000000859 -0.000000659 22 6 -0.000001439 -0.000001566 -0.000000687 23 6 -0.000001822 -0.000002023 -0.000000887 24 6 -0.000001766 -0.000001897 -0.000000824 25 6 -0.000001459 -0.000001186 -0.000000583 26 6 0.000000595 0.000000768 0.000000247 27 6 0.000000381 0.000000410 0.000000119 28 6 0.000000575 0.000000641 0.000000404 29 6 0.000001091 0.000001307 0.000000470 30 6 0.000001313 0.000001647 0.000000597 31 6 0.000001018 0.000001349 0.000000572 32 1 0.000002025 -0.000001840 0.000000948 33 1 0.000002336 0.000000497 0.000001107 34 1 -0.000000345 -0.000000309 -0.000000149 35 1 0.000000242 0.000001634 0.000000099 36 1 -0.000000678 0.000000742 -0.000000317 37 1 -0.000000945 -0.000000467 -0.000000446 38 1 -0.000001526 -0.000001702 -0.000000718 39 1 -0.000002002 -0.000002263 -0.000000905 40 1 -0.000001401 -0.000001042 -0.000000663 41 1 -0.000000028 -0.000000062 -0.000000030 42 1 0.000001258 0.000001496 0.000000578 43 1 0.000001693 0.000002114 0.000000796 44 1 0.000001202 0.000000715 0.000000559 45 1 0.000000749 -0.000000091 0.000000367 46 1 -0.000001108 0.000000816 -0.000000527 47 1 -0.000001084 0.000001778 -0.000000510 48 1 -0.000000602 0.000001567 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001114 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 0.000000044 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.00D-11 DEPred=-1.81D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.21361472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97417 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71942 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 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-0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.669569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092289 6.695089 2 9 0 -1.721946 11.017703 3.033575 3 9 0 2.311688 9.208295 -0.085585 4 8 0 1.182238 8.320711 4.471587 5 7 0 1.081373 11.279531 4.988730 6 7 0 2.355794 11.068391 5.374948 7 7 0 2.181667 13.006242 4.224092 8 7 0 -0.474761 7.323545 6.509805 9 7 0 3.565053 4.010542 12.040690 10 6 0 2.971507 12.130632 4.894053 11 6 0 0.999551 12.431916 4.301588 12 6 0 0.044967 10.310211 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247072 7.079943 3.480814 16 6 0 -1.420926 7.886509 5.817131 17 6 0 -2.169439 7.369967 8.065334 18 6 0 -0.874234 7.027264 7.792962 19 6 0 2.814058 4.523576 11.322374 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192533 6.308653 10.084394 22 6 0 0.700513 5.696752 10.942116 23 6 0 1.887079 5.154647 10.438775 24 6 0 2.164355 5.234323 9.071826 25 6 0 1.261852 5.845897 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985634 28 6 0 1.306615 9.651822 0.684948 29 6 0 0.400639 10.547867 0.149015 30 6 0 -0.631534 11.001410 0.958252 31 6 0 -0.717789 10.539230 2.255863 32 1 0 4.028130 12.282172 5.038541 33 1 0 0.071147 12.800432 3.897932 34 1 0 1.026359 7.880749 5.322887 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727430 7.222461 8.973520 37 1 0 -1.096362 6.741519 10.489475 38 1 0 0.491472 5.641234 12.000474 39 1 0 3.081855 4.815598 8.684641 40 1 0 1.469366 5.902901 7.163655 41 1 0 1.944196 8.496031 2.372372 42 1 0 0.507751 10.883018 -0.871659 43 1 0 -1.364382 11.708317 0.598536 44 1 0 -0.909883 10.827884 5.198377 45 1 0 0.190829 9.913824 6.237838 46 1 0 -0.389450 6.452565 3.715210 47 1 0 -2.156660 6.498612 3.621118 48 1 0 -1.184038 7.378474 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778209 0.000000 5 N 5.378406 3.427795 5.617149 3.005366 0.000000 6 N 6.183116 4.702399 5.768823 3.121384 1.348293 7 N 7.488888 4.539803 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403766 2.809683 4.514980 9 N 9.329649 12.576994 13.252701 9.030320 10.427703 10 C 7.350852 5.169961 5.811386 4.230302 2.075077 11 C 6.306611 3.318795 5.600064 4.118771 1.344191 12 C 3.965629 2.910616 5.887940 2.415636 1.440378 13 C 3.993355 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753794 3.991426 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296551 17 C 1.712920 6.230957 9.481425 5.005264 5.942892 18 C 2.538949 6.268492 8.773739 4.115047 5.456179 19 C 8.173506 11.465305 12.342629 8.000897 9.421262 20 C 3.976221 7.543754 9.507665 4.791884 6.230381 21 C 4.690739 8.615585 10.867728 6.118985 7.231753 22 C 6.061743 9.834929 11.684905 6.998926 8.170390 23 C 6.750405 10.111255 11.286031 6.791767 8.238104 24 C 6.282664 9.220157 9.983603 5.626060 7.374895 25 C 4.970311 7.909981 9.023287 4.493860 6.325296 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731748 3.612035 2.345549 4.925012 4.941818 30 C 6.820814 2.344404 3.601030 4.776970 4.388184 31 C 5.519008 1.357241 4.053578 3.666246 3.354637 32 H 8.264882 6.219498 6.217038 4.910571 3.113061 33 H 6.230787 2.672156 5.813078 4.650968 2.126861 34 H 4.165292 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120239 10.554792 6.062925 6.844366 37 H 4.413350 8.617863 11.381199 6.625771 7.456157 38 H 6.757349 10.686951 12.732240 8.021278 9.016814 39 H 7.105368 9.668359 9.838994 5.800361 7.710001 40 H 4.910260 7.307751 8.011654 3.629804 5.812829 41 H 6.505546 4.498513 2.585328 2.240095 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252858 2.556210 4.497958 5.741225 5.043746 44 H 3.699604 2.319880 6.397018 3.345311 2.052568 45 H 3.617286 3.891601 6.706824 2.576925 2.053898 46 H 4.227868 4.804233 5.416293 2.555832 5.204303 47 H 3.541572 4.577812 6.406884 3.897638 5.934004 48 H 4.647249 3.726996 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676387 0.000000 9 N 9.783029 11.997315 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833400 0.000000 11 C 2.202430 1.316531 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288427 9.918938 3.463417 13 C 3.210062 4.413991 2.959540 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135378 10.288306 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433836 8.090418 2.300817 7.744261 7.690922 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855309 11.078861 6.466605 1.158954 9.960693 20 C 6.186069 8.270712 2.455428 5.378699 7.481506 21 C 7.164353 9.210737 3.726573 4.819529 8.417020 22 C 7.911246 10.037645 4.865501 3.500823 9.117636 23 C 7.799641 10.017815 5.071412 2.586639 8.976875 24 C 6.909408 9.159889 4.230099 3.503390 8.103355 25 C 6.047763 8.252144 2.851320 4.822609 7.313986 26 C 3.657742 4.167874 4.416633 11.330328 4.285453 27 C 4.038090 4.526795 5.178833 11.552572 4.491588 28 C 5.010343 4.954128 6.520976 12.879341 5.160709 29 C 5.603923 5.081527 7.184861 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758779 5.454134 31 C 4.410852 4.285664 5.338138 12.518360 4.806611 32 H 2.093596 2.144069 6.857742 10.847322 1.077169 33 H 3.225082 2.145468 6.092306 12.480947 3.138945 34 H 3.454153 5.367753 1.993142 8.157962 4.693507 35 H 5.072977 5.879988 3.315347 10.917316 6.017466 36 H 7.319840 8.950331 3.339854 7.701902 8.556288 37 H 7.536418 9.447077 4.069756 5.620791 8.769199 38 H 8.765120 10.843073 5.823335 3.479608 9.938012 39 H 7.111867 9.369818 4.865103 3.484919 8.239566 40 H 5.537826 7.720483 2.495071 5.635459 6.796481 41 H 3.975162 4.881318 4.934008 10.780684 4.541428 42 H 6.516879 5.768600 8.253556 14.943452 6.392970 43 H 6.087965 5.234857 7.413551 14.645065 6.117986 44 H 3.279278 3.905401 3.766903 10.645113 4.105478 45 H 2.600899 4.193049 2.688219 8.939083 3.801600 46 H 5.621116 7.058349 2.928421 9.534946 6.702697 47 H 6.657405 7.844356 3.442937 10.479393 7.722572 48 H 5.897770 6.796856 4.135518 11.231569 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642813 4.775069 3.904006 4.685371 18 C 6.701569 4.261748 4.243117 3.657464 4.328557 19 C 10.729665 8.843142 8.893759 8.885360 9.193359 20 C 7.539967 5.241852 5.256238 4.914149 5.440380 21 C 8.506248 6.291196 6.504406 6.129364 6.731583 22 C 9.463005 7.367322 7.566656 7.320514 7.834368 23 C 9.560932 7.552859 7.595342 7.511086 7.870380 24 C 8.713053 6.706166 6.560964 6.562509 6.804672 25 C 7.668906 5.507057 5.307310 5.204433 5.504003 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572012 4.768036 3.792937 4.697692 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083536 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646697 2.757425 2.158268 1.090012 2.154976 36 H 7.928162 5.584982 5.825535 4.937372 5.690483 37 H 8.663915 6.452970 6.799764 6.301022 7.018445 38 H 10.278344 8.231737 8.528917 8.252389 8.813457 39 H 9.030805 7.163028 6.898078 7.032289 7.137694 40 H 7.144241 5.017019 4.583704 4.572025 4.725228 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378071 28 C 6.074135 8.471122 7.884686 11.904878 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698405 9.050876 31 C 4.495995 6.775063 6.558800 11.439566 7.717102 32 H 7.044166 8.467650 7.696367 10.057651 7.993666 33 H 5.482358 7.202598 7.028121 11.452172 8.018996 34 H 2.496701 4.242056 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283600 9.830544 6.939757 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567629 9.808976 44 H 3.048886 4.665095 4.601940 9.545437 5.747013 45 H 2.623882 3.921966 3.447463 7.860573 4.309528 46 H 2.745581 4.788901 4.146488 8.476580 5.019928 47 H 2.700007 4.528850 4.396405 9.376468 5.559559 48 H 3.427346 5.715000 5.377459 10.154015 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012763 9.055331 9.014341 7.910074 6.698305 27 C 8.711417 9.628089 9.391617 8.171444 7.077122 28 C 10.088300 11.009969 10.756331 9.517864 8.443368 29 C 10.818250 11.836987 11.712194 10.533803 9.381859 30 C 10.271376 11.383817 11.419649 10.339555 9.106188 31 C 8.914010 10.045505 10.136031 9.105282 7.844627 32 H 8.885807 9.449497 9.195012 8.331460 7.694853 33 H 8.971345 10.023916 10.224396 9.401953 8.275189 34 H 5.160342 6.037529 5.860442 4.727912 3.549576 35 H 6.797826 8.060855 8.379135 7.515107 6.143219 36 H 2.914582 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731264 7.454522 6.457867 42 H 11.893288 12.903479 12.753144 11.555301 10.422637 43 H 10.977754 12.140524 12.261847 11.232152 9.968875 44 H 6.694117 7.868445 8.214036 7.466088 6.219117 45 H 5.285850 6.338272 6.570761 5.815842 4.650917 46 H 6.373852 7.347615 7.216198 6.058001 4.837743 47 H 6.757797 7.899584 8.039809 7.069641 5.768716 48 H 7.786303 8.873265 8.855655 7.735902 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330400 6.324681 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235578 8.262397 9.532877 9.935544 9.105919 37 H 8.310908 9.147159 10.505851 11.120001 10.450214 38 H 10.030569 10.650322 12.032888 12.827330 12.325718 39 H 8.136507 8.216123 9.515021 10.625664 10.571217 40 H 5.880864 6.139369 7.486957 8.480746 8.301542 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042318 3.799660 4.217375 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335167 5.210203 0.000000 35 H 2.797451 7.017049 4.408719 3.506187 0.000000 36 H 7.756709 9.312482 8.044090 5.277442 5.197338 37 H 9.075148 9.309777 9.028951 5.700652 6.818894 38 H 10.973155 10.250782 10.820443 7.063406 8.932380 39 H 9.408849 8.362967 9.784402 4.992154 8.045144 40 H 7.096874 7.194337 7.758601 2.737985 5.590534 41 H 3.357738 5.078002 4.935941 3.150641 4.414765 42 H 3.376615 7.020054 5.159078 6.903258 5.942121 43 H 2.128750 7.008719 3.760248 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252352 46 H 4.351819 7.433070 6.367178 2.574655 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512793 48 H 3.200030 7.614887 5.754177 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843680 10.146952 7.394903 5.468654 42 H 10.990615 12.198384 13.898503 11.608723 9.502238 43 H 9.597977 11.071205 13.048290 11.517972 9.210524 44 H 5.527590 6.687965 8.667968 8.014711 5.811936 45 H 4.821164 5.458644 7.180069 6.351124 4.310371 46 H 5.805921 6.817176 8.371374 6.278922 3.955894 47 H 5.431201 6.953961 8.829571 7.477556 5.104166 48 H 6.719108 8.079165 9.864368 7.988273 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187655 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677985966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279699690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000041 0.000007 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3195 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2997 2893. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000288 0.000001362 -0.000000056 2 9 0.000001287 0.000001718 0.000000631 3 9 0.000000337 0.000000341 0.000000198 4 8 -0.000000081 -0.000000198 -0.000000071 5 7 0.000001340 -0.000000542 0.000000861 6 7 0.000001151 -0.000000944 0.000000554 7 7 0.000002682 -0.000000633 0.000001203 8 7 -0.000000621 0.000000184 -0.000000470 9 7 -0.000002482 -0.000003326 -0.000001199 10 6 0.000001900 -0.000001071 0.000000788 11 6 0.000002146 -0.000000239 0.000000981 12 6 0.000001037 0.000000358 0.000000472 13 6 0.000000224 0.000000420 0.000000179 14 6 -0.000000064 0.000001121 -0.000000076 15 6 -0.000000788 0.000001331 -0.000000375 16 6 -0.000000194 0.000000828 0.000000013 17 6 -0.000000757 0.000000749 -0.000000243 18 6 -0.000000807 0.000000130 -0.000000550 19 6 -0.000002053 -0.000002778 -0.000000932 20 6 -0.000001107 -0.000000719 -0.000000503 21 6 -0.000001189 -0.000000894 -0.000000428 22 6 -0.000001565 -0.000001567 -0.000000728 23 6 -0.000001757 -0.000002114 -0.000000770 24 6 -0.000001724 -0.000001845 -0.000000801 25 6 -0.000001380 -0.000001171 -0.000000775 26 6 0.000000577 0.000000719 0.000000318 27 6 0.000000336 0.000000389 0.000000219 28 6 0.000000630 0.000000721 0.000000153 29 6 0.000001069 0.000001274 0.000000543 30 6 0.000001330 0.000001621 0.000000639 31 6 0.000001141 0.000001363 0.000000427 32 1 0.000001952 -0.000001864 0.000000938 33 1 0.000002187 0.000000569 0.000001016 34 1 -0.000000338 -0.000000354 -0.000000175 35 1 0.000000226 0.000001601 0.000000111 36 1 -0.000000710 0.000000747 -0.000000340 37 1 -0.000000960 -0.000000529 -0.000000452 38 1 -0.000001552 -0.000001733 -0.000000724 39 1 -0.000001934 -0.000002255 -0.000000941 40 1 -0.000001383 -0.000001006 -0.000000641 41 1 0.000000012 -0.000000106 0.000000023 42 1 0.000001261 0.000001481 0.000000602 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001240 0.000000737 0.000000588 45 1 0.000000719 -0.000000144 0.000000323 46 1 -0.000001084 0.000000823 -0.000000510 47 1 -0.000001057 0.000001781 -0.000000509 48 1 -0.000000603 0.000001551 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000053 Search for a local minimum. Step number 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= -4.14D-11 DEPred=-1.67D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.75044874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.502062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092290 6.695097 2 9 0 -1.721943 11.017715 3.033570 3 9 0 2.311671 9.208261 -0.085589 4 8 0 1.182231 8.320717 4.471591 5 7 0 1.081386 11.279532 4.988726 6 7 0 2.355800 11.068387 5.374963 7 7 0 2.181705 13.006223 4.224077 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565066 4.010547 12.040681 10 6 0 2.971529 12.130616 4.894060 11 6 0 0.999583 12.431907 4.301566 12 6 0 0.044970 10.310224 5.235652 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252584 8.310146 4.388835 15 6 0 -1.247088 7.079955 3.480825 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169445 7.369964 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523581 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192569 6.308580 10.084386 22 6 0 0.700480 5.696680 10.942105 23 6 0 1.887086 5.154651 10.438772 24 6 0 2.164395 5.234401 9.071834 25 6 0 1.261887 5.845974 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191700 1.985633 28 6 0 1.306603 9.651800 0.684944 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631537 11.001402 0.958244 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028152 12.282149 5.038559 33 1 0 0.071187 12.800426 3.897893 34 1 0 1.026351 7.880756 5.322892 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727438 7.222455 8.973523 37 1 0 -1.096430 6.741381 10.489464 38 1 0 0.491412 5.641102 12.000454 39 1 0 3.081924 4.815735 8.684654 40 1 0 1.469429 5.903034 7.163674 41 1 0 1.944182 8.496017 2.372374 42 1 0 0.507742 10.882990 -0.871669 43 1 0 -1.364382 11.708310 0.598526 44 1 0 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6.230974 9.481422 5.005266 5.942909 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173508 11.465310 12.342614 8.000892 9.421257 20 C 3.976222 7.543764 9.507657 4.791883 6.230386 21 C 4.690740 8.615622 10.867739 6.119006 7.231810 22 C 6.061744 9.834961 11.684912 6.998943 8.170437 23 C 6.750408 10.111262 11.286018 6.791763 8.238102 24 C 6.282667 9.220140 9.983569 5.626031 7.374841 25 C 4.970314 7.909961 9.023254 4.493827 6.325240 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820824 2.344404 3.601030 4.776969 4.388194 31 C 5.519019 1.357241 4.053578 3.666246 3.354646 32 H 8.264891 6.219515 6.217072 4.910567 3.113062 33 H 6.230825 2.672158 5.813049 4.650950 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444968 7.120257 10.554788 6.062927 6.844386 37 H 4.413351 8.617926 11.381230 6.625812 7.456260 38 H 6.757349 10.686998 12.732259 8.021306 9.016890 39 H 7.105371 9.668322 9.838940 5.800313 7.709910 40 H 4.910264 7.307707 8.011599 3.629736 5.812719 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901740 43 H 7.252871 2.556210 4.497958 5.741225 5.043757 44 H 3.699633 2.319878 6.397016 3.345311 2.052568 45 H 3.617297 3.891600 6.706828 2.576927 2.053897 46 H 4.227861 4.804229 5.416275 2.555832 5.204299 47 H 3.541555 4.577815 6.406876 3.897639 5.934005 48 H 4.647240 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676382 0.000000 9 N 9.783007 11.997298 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833373 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288430 9.918942 3.463417 13 C 3.210067 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820192 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288305 6.730760 16 C 4.958173 6.459734 1.300751 8.866554 6.177224 17 C 6.433841 8.090440 2.300817 7.744265 7.690932 18 C 5.710564 7.604188 1.376174 6.844785 7.016961 19 C 8.855288 11.078847 6.466605 1.158954 9.960668 20 C 6.186060 8.270714 2.455428 5.378700 7.481499 21 C 7.164400 9.210800 3.726579 4.819529 8.417072 22 C 7.911283 10.037696 4.865506 3.500823 9.117677 23 C 7.799624 10.017805 5.071412 2.586639 8.976855 24 C 6.909333 9.159818 4.230094 3.503390 8.103273 25 C 6.047687 8.252074 2.851314 4.822609 7.313905 26 C 3.657759 4.167875 4.416632 11.330323 4.285465 27 C 4.038112 4.526792 5.178828 11.552562 4.491603 28 C 5.010370 4.954131 6.520972 12.879330 5.160732 29 C 5.603950 5.081538 7.184858 13.934196 5.624073 30 C 5.332549 4.753872 6.661157 13.758776 5.454159 31 C 4.410871 4.285675 5.338139 12.518359 4.806630 32 H 2.093596 2.144069 6.857728 10.847283 1.077169 33 H 3.225081 2.145468 6.092310 12.480951 3.138945 34 H 3.454148 5.367741 1.993138 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917315 6.017472 36 H 7.319846 8.950357 3.339854 7.701909 8.556301 37 H 7.536511 9.447195 4.069769 5.620789 8.769304 38 H 8.765188 10.843162 5.823341 3.479609 9.938089 39 H 7.111749 9.369698 4.865095 3.484920 8.239434 40 H 5.537691 7.720354 2.495059 5.635458 6.796339 41 H 3.975180 4.881310 4.934001 10.780670 4.541437 42 H 6.516908 5.768612 8.253553 14.943442 6.392999 43 H 6.087989 5.234876 7.413553 14.645064 6.118013 44 H 3.279276 3.905404 3.766914 10.645126 4.105479 45 H 2.600894 4.193050 2.688220 8.939091 3.801598 46 H 5.621116 7.058337 2.928425 9.534946 6.702692 47 H 6.657407 7.844355 3.442935 10.479388 7.722573 48 H 5.897782 6.796855 4.135520 11.231570 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059178 4.642832 4.775075 3.904005 4.685362 18 C 6.701583 4.261761 4.243122 3.657464 4.328553 19 C 10.729662 8.843147 8.893758 8.885359 9.193358 20 C 7.539977 5.241863 5.256241 4.914149 5.440377 21 C 8.506314 6.291248 6.504433 6.129372 6.731571 22 C 9.463060 7.367366 7.566678 7.320520 7.834358 23 C 9.560932 7.552866 7.595342 7.511086 7.870380 24 C 8.712999 6.706134 6.560941 6.562502 6.804681 25 C 7.668850 5.507021 5.307284 5.204425 5.504013 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556883 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885200 34 H 4.664418 2.621648 1.920090 2.500076 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928194 5.585001 5.825542 4.937371 5.690473 37 H 8.664031 6.453059 6.799813 6.301038 7.018429 38 H 10.278432 8.231802 8.528951 8.252398 8.813443 39 H 9.030708 7.162969 6.898036 7.032278 7.137709 40 H 7.144131 5.016939 4.583648 4.572010 4.725251 41 H 4.483892 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560139 7.378067 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775073 6.558806 11.439566 7.717107 32 H 7.044162 8.467654 7.696360 10.057615 7.993651 33 H 5.482369 7.202635 7.028142 11.452178 8.019014 34 H 2.496698 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256751 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968891 9.583965 13.944739 10.595663 43 H 6.468632 8.673100 8.597232 13.567629 9.808982 44 H 3.048899 4.665125 4.601963 9.545451 5.747033 45 H 2.623881 3.921982 3.447475 7.860582 4.309541 46 H 2.745582 4.788895 4.146486 8.476581 5.019927 47 H 2.700003 4.528833 4.396395 9.376463 5.559550 48 H 3.427346 5.714992 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014339 7.910048 6.698278 27 C 8.711435 9.628102 9.391609 8.171413 7.077090 28 C 10.088317 11.009982 10.756322 9.517833 8.443337 29 C 10.818272 11.837004 11.712188 10.533774 9.381830 30 C 10.271404 11.383840 11.419648 10.339530 9.106162 31 C 8.914040 10.045530 10.136033 9.105259 7.844603 32 H 8.885853 9.449532 9.194982 8.331365 7.694761 33 H 8.971417 10.023978 10.224405 9.401910 8.275144 34 H 5.160362 6.037544 5.860439 4.727887 3.549545 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914575 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100734 8.731252 7.454489 6.457833 42 H 11.893309 12.903496 12.753138 11.555272 10.422608 43 H 10.977786 12.140551 12.261849 11.232129 9.968852 44 H 6.694177 7.868496 8.214051 7.466068 6.219092 45 H 5.285908 6.338321 6.570771 5.815811 4.650878 46 H 6.373841 7.347605 7.216198 6.058014 4.837758 47 H 6.757768 7.899559 8.039803 7.069655 5.768734 48 H 7.786296 8.873259 8.855656 7.735909 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174630 5.174335 5.768841 6.330436 6.324712 33 H 3.350741 4.241763 4.665098 4.385976 3.517363 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105929 37 H 8.310955 9.147197 10.505889 11.120045 10.450265 38 H 10.030602 10.650347 12.032914 12.827360 12.325755 39 H 8.136463 8.216073 9.514970 10.625615 10.571172 40 H 5.880809 6.139312 7.486902 8.480693 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669943 6.125343 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799656 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771062 0.000000 33 H 2.903750 4.150578 0.000000 34 H 4.417716 5.335158 5.210193 0.000000 35 H 2.797455 7.017055 4.408723 3.506186 0.000000 36 H 7.756720 9.312488 8.044133 5.277443 5.197338 37 H 9.075202 9.309877 9.029073 5.700688 6.818913 38 H 10.973194 10.250855 10.820537 7.063431 8.932392 39 H 9.408807 8.362816 9.784319 4.992112 8.045131 40 H 7.096824 7.194184 7.758506 2.737916 5.590518 41 H 3.357738 5.078018 4.935915 3.150637 4.414765 42 H 3.376615 7.020094 5.159056 6.903256 5.942123 43 H 2.128750 7.008752 3.760239 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433067 6.367162 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200025 7.614900 5.754162 3.670513 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452539 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843711 10.146971 7.394851 5.468593 42 H 10.990619 12.198427 13.898533 11.608674 9.502186 43 H 9.597989 11.071261 13.048332 11.517930 9.210477 44 H 5.527621 6.688062 8.668040 8.014664 5.811874 45 H 4.821181 5.458740 7.180139 6.351066 4.310286 46 H 5.805914 6.817159 8.371358 6.278943 3.955927 47 H 5.431182 6.953917 8.829534 7.477584 5.104208 48 H 6.719099 8.079155 9.864358 7.988285 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439956 6.187644 4.649093 4.322117 47 H 4.729273 6.819610 6.074925 4.773347 4.901181 48 H 3.322474 5.107256 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673869056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275582854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000050 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3431 2344. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3451 3302. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000165 0.000001458 -0.000000174 2 9 0.000001369 0.000001672 0.000000606 3 9 0.000000414 0.000000330 0.000000144 4 8 -0.000000141 -0.000000207 -0.000000018 5 7 0.000001631 0.000000008 0.000000489 6 7 0.000001552 -0.000001161 0.000000736 7 7 0.000002055 -0.000000716 0.000001019 8 7 -0.000000668 0.000000159 -0.000000120 9 7 -0.000002308 -0.000003385 -0.000001033 10 6 0.000001923 -0.000001467 0.000001037 11 6 0.000001965 0.000000136 0.000000998 12 6 0.000000852 0.000000039 0.000000408 13 6 0.000000449 0.000000488 0.000000118 14 6 -0.000000174 0.000001096 -0.000000032 15 6 -0.000000731 0.000001337 -0.000000343 16 6 -0.000000484 0.000000837 -0.000000357 17 6 -0.000000475 0.000000596 -0.000000344 18 6 -0.000000780 -0.000000020 -0.000000195 19 6 -0.000002239 -0.000002766 -0.000001093 20 6 -0.000001165 -0.000000624 -0.000000553 21 6 -0.000001173 -0.000000860 -0.000000681 22 6 -0.000001410 -0.000001571 -0.000000692 23 6 -0.000001831 -0.000002011 -0.000000904 24 6 -0.000001778 -0.000001905 -0.000000808 25 6 -0.000001459 -0.000001195 -0.000000552 26 6 0.000000603 0.000000775 0.000000233 27 6 0.000000389 0.000000412 0.000000105 28 6 0.000000569 0.000000628 0.000000439 29 6 0.000001093 0.000001313 0.000000461 30 6 0.000001310 0.000001652 0.000000590 31 6 0.000000997 0.000001349 0.000000587 32 1 0.000002038 -0.000001838 0.000000949 33 1 0.000002356 0.000000489 0.000001122 34 1 -0.000000342 -0.000000307 -0.000000141 35 1 0.000000244 0.000001635 0.000000099 36 1 -0.000000673 0.000000742 -0.000000314 37 1 -0.000000943 -0.000000459 -0.000000445 38 1 -0.000001522 -0.000001696 -0.000000720 39 1 -0.000002014 -0.000002262 -0.000000900 40 1 -0.000001403 -0.000001047 -0.000000667 41 1 -0.000000036 -0.000000055 -0.000000038 42 1 0.000001258 0.000001498 0.000000575 43 1 0.000001693 0.000002114 0.000000796 44 1 0.000001198 0.000000709 0.000000556 45 1 0.000000755 -0.000000083 0.000000373 46 1 -0.000001109 0.000000815 -0.000000528 47 1 -0.000001087 0.000001777 -0.000000510 48 1 -0.000000602 0.000001569 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000058 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= -3.64D-12 DEPred=-2.50D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.70408917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.43676. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 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1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.89976 0.00000 -0.00000 -0.00000 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0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.881166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092293 6.695094 2 9 0 -1.721945 11.017709 3.033572 3 9 0 2.311679 9.208277 -0.085587 4 8 0 1.182234 8.320714 4.471589 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355797 11.068388 5.374956 7 7 0 2.181687 13.006232 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565060 4.010545 12.040685 10 6 0 2.971519 12.130623 4.894057 11 6 0 0.999568 12.431911 4.301576 12 6 0 0.044969 10.310218 5.235654 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388831 15 6 0 -1.247081 7.079949 3.480820 16 6 0 -1.420929 7.886517 5.817137 17 6 0 -2.169441 7.369969 8.065338 18 6 0 -0.874236 7.027267 7.792966 19 6 0 2.814064 4.523579 11.322371 20 6 0 0.071304 6.388394 8.713538 21 6 0 -0.192554 6.308611 10.084389 22 6 0 0.700494 5.696711 10.942109 23 6 0 1.887083 5.154649 10.438774 24 6 0 2.164378 5.234368 9.071831 25 6 0 1.261872 5.845941 8.221758 26 6 0 0.183830 9.635115 2.804464 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306609 9.651810 0.684946 29 6 0 0.400635 10.547856 0.149011 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539231 2.255860 32 1 0 4.028142 12.282159 5.038550 33 1 0 0.071169 12.800428 3.897911 34 1 0 1.026354 7.880752 5.322889 35 1 0 -2.084115 8.960745 4.117925 36 1 0 -2.727433 7.222463 8.973524 37 1 0 -1.096402 6.741440 10.489469 38 1 0 0.491437 5.641158 12.000463 39 1 0 3.081895 4.815676 8.684649 40 1 0 1.469403 5.902978 7.163666 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507746 10.883003 -0.871664 43 1 0 -1.364382 11.708313 0.598531 44 1 0 -0.909879 10.827895 5.198372 45 1 0 0.190827 9.913832 6.237838 46 1 0 -0.389459 6.452571 3.715212 47 1 0 -2.156669 6.498619 3.621128 48 1 0 -1.184052 7.378479 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378414 3.427800 5.617152 3.005362 0.000000 6 N 6.183118 4.702406 5.768838 3.121384 1.348293 7 N 7.488899 4.539811 5.745835 4.797316 2.185601 8 N 2.551584 5.223646 7.403763 2.809682 4.514979 9 N 9.329651 12.576996 13.252692 9.030317 10.427699 10 C 7.350857 5.169969 5.811398 4.230299 2.075077 11 C 6.306624 3.318800 5.600058 4.118764 1.344191 12 C 3.965636 2.910616 5.887941 2.415635 1.440378 13 C 3.993358 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753790 3.991426 5.469352 2.902188 5.033091 16 C 1.732902 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942899 18 C 2.538949 6.268498 8.773737 4.115048 5.456183 19 C 8.173507 11.465307 12.342621 8.000894 9.421259 20 C 3.976222 7.543759 9.507661 4.791884 6.230384 21 C 4.690739 8.615606 10.867735 6.118997 7.231785 22 C 6.061743 9.834947 11.684909 6.998936 8.170417 23 C 6.750407 10.111259 11.286024 6.791765 8.238102 24 C 6.282665 9.220147 9.983584 5.626044 7.374864 25 C 4.970313 7.909969 9.023269 4.493841 6.325263 26 C 5.199209 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606815 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776970 4.388189 31 C 5.519013 1.357241 4.053578 3.666246 3.354642 32 H 8.264885 6.219507 6.217056 4.910569 3.113062 33 H 6.230805 2.672157 5.813063 4.650959 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120247 10.554790 6.062925 6.844373 37 H 4.413351 8.617898 11.381217 6.625795 7.456216 38 H 6.757349 10.686977 12.732251 8.021294 9.016857 39 H 7.105370 9.668337 9.838964 5.800334 7.709948 40 H 4.910263 7.307725 8.011623 3.629765 5.812766 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252864 2.556210 4.497958 5.741225 5.043752 44 H 3.699617 2.319879 6.397017 3.345311 2.052568 45 H 3.617290 3.891601 6.706826 2.576926 2.053897 46 H 4.227865 4.804231 5.416284 2.555832 5.204301 47 H 3.541565 4.577814 6.406881 3.897639 5.934005 48 H 4.647245 3.726994 4.682563 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676385 0.000000 9 N 9.783016 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833385 0.000000 11 C 2.202429 1.316532 5.757193 11.721559 2.080961 12 C 2.436013 3.585712 3.288429 9.918940 3.463417 13 C 3.210065 4.413989 2.959540 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698784 6.886924 3.135378 10.288305 6.730760 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433837 8.090427 2.300817 7.744263 7.690925 18 C 5.710565 7.604183 1.376174 6.844784 7.016961 19 C 8.855297 11.078853 6.466605 1.158954 9.960679 20 C 6.186064 8.270712 2.455428 5.378699 7.481502 21 C 7.164380 9.210772 3.726576 4.819529 8.417050 22 C 7.911267 10.037674 4.865504 3.500823 9.117660 23 C 7.799632 10.017809 5.071412 2.586639 8.976864 24 C 6.909365 9.159848 4.230096 3.503390 8.103308 25 C 6.047719 8.252104 2.851316 4.822609 7.313939 26 C 3.657751 4.167875 4.416633 11.330325 4.285460 27 C 4.038102 4.526794 5.178830 11.552566 4.491597 28 C 5.010358 4.954130 6.520974 12.879335 5.160722 29 C 5.603937 5.081533 7.184860 13.934200 5.624060 30 C 5.332538 4.753865 6.661157 13.758777 5.454148 31 C 4.410862 4.285670 5.338139 12.518359 4.806621 32 H 2.093596 2.144069 6.857736 10.847300 1.077169 33 H 3.225082 2.145468 6.092308 12.480949 3.138945 34 H 3.454151 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319840 8.950341 3.339854 7.701906 8.556292 37 H 7.536472 9.447144 4.069764 5.620790 8.769259 38 H 8.765159 10.843124 5.823339 3.479608 9.938057 39 H 7.111800 9.369750 4.865099 3.484919 8.239491 40 H 5.537748 7.720409 2.495064 5.635458 6.796399 41 H 3.975172 4.881314 4.934005 10.780677 4.541433 42 H 6.516895 5.768606 8.253555 14.943447 6.392985 43 H 6.087978 5.234867 7.413553 14.645065 6.118000 44 H 3.279277 3.905403 3.766909 10.645119 4.105479 45 H 2.600897 4.193050 2.688220 8.939087 3.801599 46 H 5.621116 7.058343 2.928423 9.534946 6.702694 47 H 6.657407 7.844356 3.442935 10.479391 7.722573 48 H 5.897777 6.796856 4.135519 11.231570 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059163 4.642821 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243120 3.657464 4.328555 19 C 10.729663 8.843144 8.893759 8.885360 9.193359 20 C 7.539971 5.241858 5.256239 4.914149 5.440379 21 C 8.506285 6.291225 6.504422 6.129369 6.731576 22 C 9.463036 7.367347 7.566669 7.320517 7.834363 23 C 9.560931 7.552862 7.595342 7.511086 7.870380 24 C 8.713021 6.706147 6.560951 6.562505 6.804677 25 C 7.668874 5.507035 5.307295 5.204429 5.504009 26 C 3.275491 2.527000 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573077 28 C 4.572007 4.768037 3.792937 4.697691 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928176 5.584990 5.825538 4.937371 5.690479 37 H 8.663981 6.453021 6.799792 6.301031 7.018437 38 H 10.278394 8.231774 8.528937 8.252394 8.813449 39 H 9.030749 7.162993 6.898054 7.032283 7.137702 40 H 7.144178 5.016972 4.583671 4.572016 4.725241 41 H 4.483899 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114834 6.040427 43 H 4.452460 5.044189 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935161 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192379 5.727610 10.276218 6.743219 27 C 4.831427 7.193722 6.540890 10.560144 7.378069 28 C 6.074134 8.471122 7.884685 11.904872 8.754093 29 C 6.521385 8.909124 8.511750 12.921320 9.526841 30 C 5.825331 8.127928 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439566 7.717105 32 H 7.044164 8.467650 7.696363 10.057632 7.993658 33 H 5.482363 7.202615 7.028131 11.452175 8.019005 34 H 2.496700 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821536 2.724495 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854062 7.113354 6.283597 9.830537 6.939753 42 H 7.578838 9.968889 9.583965 13.944743 10.595663 43 H 6.468630 8.673094 8.597228 13.567629 9.808979 44 H 3.048893 4.665109 4.601951 9.545444 5.747023 45 H 2.623881 3.921972 3.447468 7.860577 4.309534 46 H 2.745581 4.788899 4.146488 8.476581 5.019928 47 H 2.700005 4.528842 4.396400 9.376465 5.559554 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012777 9.055343 9.014340 7.910059 6.698289 27 C 8.711428 9.628097 9.391613 8.171427 7.077104 28 C 10.088310 11.009977 10.756326 9.517847 8.443351 29 C 10.818263 11.836997 11.712191 10.533787 9.381843 30 C 10.271392 11.383830 11.419648 10.339540 9.106173 31 C 8.914027 10.045519 10.136032 9.105269 7.844613 32 H 8.885834 9.449517 9.194995 8.331406 7.694801 33 H 8.971385 10.023950 10.224400 9.401928 8.275162 34 H 5.160354 6.037538 5.860441 4.727897 3.549558 35 H 6.797832 8.060860 8.379135 7.515102 6.143214 36 H 2.914577 4.237208 5.264652 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138019 1.079759 41 H 8.296122 9.100732 8.731258 7.454504 6.457848 42 H 11.893300 12.903489 12.753141 11.555285 10.422621 43 H 10.977772 12.140539 12.261848 11.232139 9.968862 44 H 6.694150 7.868473 8.214043 7.466075 6.219101 45 H 5.285883 6.338300 6.570766 5.815824 4.650893 46 H 6.373846 7.347610 7.216198 6.058008 4.837752 47 H 6.757780 7.899570 8.039805 7.069649 5.768727 48 H 7.786300 8.873262 8.855655 7.735906 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768826 6.330419 6.324697 33 H 3.350750 4.241775 4.665110 4.385987 3.517371 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262397 9.532877 9.935545 9.105923 37 H 8.310935 9.147181 10.505874 11.120026 10.450243 38 H 10.030588 10.650337 12.032903 12.827347 12.325739 39 H 8.136482 8.216095 9.514992 10.625636 10.571191 40 H 5.880832 6.139337 7.486926 8.480716 8.301514 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359569 3.615946 4.721683 5.487567 5.324599 47 H 3.997810 4.616201 5.527936 5.915380 5.449042 48 H 2.664454 3.042317 3.799659 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771051 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335163 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756714 9.312482 8.044110 5.277442 5.197338 37 H 9.075179 9.309835 9.029019 5.700673 6.818905 38 H 10.973177 10.250825 10.820495 7.063421 8.932387 39 H 9.408825 8.362881 9.784354 4.992130 8.045136 40 H 7.096845 7.194249 7.758546 2.737945 5.590525 41 H 3.357738 5.078011 4.935928 3.150639 4.414765 42 H 3.376615 7.020075 5.159067 6.903257 5.942122 43 H 2.128750 7.008737 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666074 3.717797 2.380893 3.252348 46 H 4.351815 7.433069 6.367169 2.574656 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512795 48 H 3.200028 7.614895 5.754170 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278099 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294788 4.942074 4.287950 0.000000 40 H 4.757105 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843699 10.146964 7.394874 5.468620 42 H 10.990617 12.198409 13.898520 11.608695 9.502209 43 H 9.597982 11.071237 13.048314 11.517948 9.210497 44 H 5.527604 6.688020 8.668008 8.014683 5.811899 45 H 4.821170 5.458699 7.180108 6.351090 4.310321 46 H 5.805919 6.817167 8.371365 6.278934 3.955914 47 H 5.431193 6.953936 8.829550 7.477572 5.104190 48 H 6.719104 8.079160 9.864362 7.988280 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380062 6.439964 6.187649 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901182 48 H 3.322474 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676222468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277936220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000021 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 0.000001406 -0.000000076 2 9 0.000001315 0.000001697 0.000000629 3 9 0.000000377 0.000000332 0.000000171 4 8 -0.000000113 -0.000000215 -0.000000050 5 7 0.000001448 -0.000000373 0.000000751 6 7 0.000001267 -0.000001011 0.000000593 7 7 0.000002524 -0.000000660 0.000001160 8 7 -0.000000636 0.000000217 -0.000000358 9 7 -0.000002449 -0.000003320 -0.000001170 10 6 0.000001903 -0.000001193 0.000000860 11 6 0.000002076 -0.000000131 0.000000993 12 6 0.000000979 0.000000239 0.000000448 13 6 0.000000319 0.000000460 0.000000158 14 6 -0.000000117 0.000001101 -0.000000072 15 6 -0.000000752 0.000001350 -0.000000353 16 6 -0.000000253 0.000000800 -0.000000112 17 6 -0.000000704 0.000000677 -0.000000279 18 6 -0.000000805 0.000000093 -0.000000451 19 6 -0.000002008 -0.000002862 -0.000000884 20 6 -0.000001119 -0.000000701 -0.000000491 21 6 -0.000001192 -0.000000860 -0.000000528 22 6 -0.000001563 -0.000001552 -0.000000699 23 6 -0.000001822 -0.000002050 -0.000000828 24 6 -0.000001719 -0.000001860 -0.000000863 25 6 -0.000001442 -0.000001175 -0.000000727 26 6 0.000000561 0.000000751 0.000000307 27 6 0.000000365 0.000000397 0.000000168 28 6 0.000000587 0.000000700 0.000000261 29 6 0.000001076 0.000001290 0.000000512 30 6 0.000001335 0.000001626 0.000000615 31 6 0.000001098 0.000001351 0.000000482 32 1 0.000001971 -0.000001854 0.000000942 33 1 0.000002224 0.000000548 0.000001040 34 1 -0.000000340 -0.000000332 -0.000000161 35 1 0.000000227 0.000001616 0.000000101 36 1 -0.000000690 0.000000737 -0.000000337 37 1 -0.000000950 -0.000000508 -0.000000454 38 1 -0.000001539 -0.000001732 -0.000000711 39 1 -0.000001940 -0.000002261 -0.000000924 40 1 -0.000001386 -0.000001012 -0.000000648 41 1 0.000000000 -0.000000092 -0.000000001 42 1 0.000001258 0.000001485 0.000000597 43 1 0.000001695 0.000002113 0.000000794 44 1 0.000001213 0.000000728 0.000000572 45 1 0.000000733 -0.000000113 0.000000341 46 1 -0.000001097 0.000000818 -0.000000516 47 1 -0.000001073 0.000001778 -0.000000512 48 1 -0.000000601 0.000001560 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 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= 1.41D-11 DEPred=-1.88D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.04908287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20418 0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 0.00000 0.00000 -0.00000 -0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 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D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.121785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900732 8.092283 6.695093 2 9 0 -1.721942 11.017716 3.033574 3 9 0 2.311669 9.208265 -0.085591 4 8 0 1.182230 8.320713 4.471588 5 7 0 1.081388 11.279528 4.988727 6 7 0 2.355804 11.068381 5.374958 7 7 0 2.181706 13.006221 4.224080 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565067 4.010557 12.040686 10 6 0 2.971532 12.130611 4.894057 11 6 0 0.999584 12.431906 4.301571 12 6 0 0.044972 10.310221 5.235653 13 6 0 0.064274 9.133273 4.230944 14 6 0 -1.252585 8.310145 4.388834 15 6 0 -1.247091 7.079956 3.480821 16 6 0 -1.420931 7.886520 5.817139 17 6 0 -2.169448 7.369957 8.065336 18 6 0 -0.874239 7.027266 7.792967 19 6 0 2.814069 4.523589 11.322372 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192569 6.308583 10.084386 22 6 0 0.700481 5.696686 10.942106 23 6 0 1.887086 5.154656 10.438775 24 6 0 2.164395 5.234403 9.071837 25 6 0 1.261887 5.845973 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191701 1.985632 28 6 0 1.306602 9.651803 0.684944 29 6 0 0.400630 10.547851 0.149009 30 6 0 -0.631537 11.001406 0.958247 31 6 0 -0.717791 10.539233 2.255861 32 1 0 4.028155 12.282143 5.038553 33 1 0 0.071187 12.800427 3.897903 34 1 0 1.026351 7.880753 5.322890 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727441 7.222446 8.973519 37 1 0 -1.096430 6.741386 10.489463 38 1 0 0.491412 5.641111 12.000456 39 1 0 3.081924 4.815736 8.684657 40 1 0 1.469429 5.903031 7.163675 41 1 0 1.944181 8.496016 2.372370 42 1 0 0.507741 10.882997 -0.871667 43 1 0 -1.364382 11.708315 0.598531 44 1 0 -0.909873 10.827902 5.198371 45 1 0 0.190828 9.913835 6.237838 46 1 0 -0.389468 6.452576 3.715210 47 1 0 -2.156679 6.498627 3.621133 48 1 0 -1.184066 7.378487 2.435942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378429 3.427803 5.617154 3.005360 0.000000 6 N 6.183129 4.702410 5.768845 3.121383 1.348293 7 N 7.488917 4.539816 5.745835 4.797312 2.185601 8 N 2.551584 5.223646 7.403761 2.809680 4.514975 9 N 9.329652 12.576995 13.252689 9.030315 10.427690 10 C 7.350871 5.169974 5.811404 4.230296 2.075077 11 C 6.306643 3.318803 5.600055 4.118759 1.344191 12 C 3.965651 2.910617 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753782 3.991424 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230974 9.481423 5.005267 5.942912 18 C 2.538949 6.268502 8.773736 4.115048 5.456187 19 C 8.173508 11.465307 12.342618 8.000893 9.421251 20 C 3.976222 7.543761 9.507659 4.791884 6.230383 21 C 4.690739 8.615618 10.867741 6.119006 7.231805 22 C 6.061743 9.834957 11.684914 6.998943 8.170431 23 C 6.750407 10.111259 11.286022 6.791763 8.238096 24 C 6.282667 9.220138 9.983574 5.626032 7.374838 25 C 4.970314 7.909960 9.023258 4.493828 6.325237 26 C 5.199214 2.365593 3.614185 2.346011 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500378 4.068644 1.341868 4.015713 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941826 30 C 6.820824 2.344404 3.601030 4.776969 4.388192 31 C 5.519020 1.357241 4.053578 3.666246 3.354644 32 H 8.264897 6.219512 6.217065 4.910567 3.113062 33 H 6.230826 2.672159 5.813055 4.650954 2.126861 34 H 4.165294 4.757585 5.715417 0.970864 3.415606 35 H 2.839519 2.353316 6.087182 3.347200 4.019381 36 H 2.444969 7.120257 10.554790 6.062928 6.844390 37 H 4.413351 8.617920 11.381230 6.625811 7.456254 38 H 6.757349 10.686992 12.732260 8.021306 9.016883 39 H 7.105371 9.668321 9.838946 5.800315 7.709907 40 H 4.910264 7.307707 8.011604 3.629738 5.812719 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901739 43 H 7.252871 2.556210 4.497958 5.741225 5.043756 44 H 3.699637 2.319878 6.397016 3.345311 2.052568 45 H 3.617303 3.891600 6.706828 2.576927 2.053897 46 H 4.227859 4.804229 5.416276 2.555832 5.204299 47 H 3.541551 4.577815 6.406877 3.897639 5.934004 48 H 4.647237 3.726991 4.682561 3.260522 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829461 6.676380 0.000000 9 N 9.783001 11.997291 7.608336 0.000000 10 C 1.318605 1.356241 6.131505 10.833367 0.000000 11 C 2.202429 1.316532 5.757190 11.721549 2.080961 12 C 2.436013 3.585712 3.288427 9.918936 3.463417 13 C 3.210066 4.413988 2.959538 9.974459 4.227990 14 C 4.647664 5.820192 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135382 10.288311 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433846 8.090442 2.300817 7.744265 7.690936 18 C 5.710565 7.604187 1.376174 6.844785 7.016962 19 C 8.855283 11.078840 6.466606 1.158954 9.960663 20 C 6.186060 8.270711 2.455428 5.378700 7.481497 21 C 7.164397 9.210794 3.726578 4.819529 8.417069 22 C 7.911279 10.037690 4.865505 3.500823 9.117673 23 C 7.799620 10.017800 5.071412 2.586639 8.976851 24 C 6.909331 9.159815 4.230095 3.503390 8.103271 25 C 6.047685 8.252072 2.851315 4.822609 7.313903 26 C 3.657755 4.167875 4.416632 11.330323 4.285463 27 C 4.038107 4.526793 5.178829 11.552564 4.491600 28 C 5.010365 4.954131 6.520973 12.879332 5.160728 29 C 5.603945 5.081537 7.184859 13.934197 5.624068 30 C 5.332544 4.753870 6.661157 13.758775 5.454155 31 C 4.410867 4.285674 5.338138 12.518357 4.806627 32 H 2.093596 2.144069 6.857728 10.847278 1.077169 33 H 3.225081 2.145468 6.092307 12.480942 3.138945 34 H 3.454146 5.367742 1.993138 8.157958 4.693497 35 H 5.072978 5.879993 3.315346 10.917315 6.017470 36 H 7.319852 8.950361 3.339854 7.701908 8.556306 37 H 7.536509 9.447188 4.069767 5.620790 8.769300 38 H 8.765184 10.843153 5.823341 3.479609 9.938084 39 H 7.111746 9.369696 4.865096 3.484920 8.239431 40 H 5.537690 7.720355 2.495060 5.635458 6.796340 41 H 3.975176 4.881311 4.934002 10.780674 4.541435 42 H 6.516903 5.768611 8.253554 14.943444 6.392994 43 H 6.087985 5.234874 7.413552 14.645063 6.118009 44 H 3.279277 3.905403 3.766910 10.645118 4.105479 45 H 2.600895 4.193050 2.688216 8.939084 3.801598 46 H 5.621115 7.058339 2.928429 9.534954 6.702691 47 H 6.657406 7.844356 3.442938 10.479396 7.722572 48 H 5.897780 6.796856 4.135523 11.231577 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059179 4.642834 4.775077 3.904005 4.685362 18 C 6.701581 4.261760 4.243122 3.657464 4.328555 19 C 10.729655 8.843142 8.893757 8.885360 9.193364 20 C 7.539973 5.241860 5.256240 4.914150 5.440381 21 C 8.506307 6.291243 6.504431 6.129372 6.731575 22 C 9.463052 7.367360 7.566676 7.320520 7.834362 23 C 9.560926 7.552861 7.595341 7.511087 7.870385 24 C 8.712995 6.706130 6.560941 6.562504 6.804686 25 C 7.668848 5.507018 5.307284 5.204427 5.504018 26 C 3.275489 2.527000 1.516899 2.515761 3.005632 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577410 29 C 4.599150 5.104597 4.333169 5.071150 5.083528 30 C 3.985562 4.385385 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682252 4.707018 5.885202 34 H 4.664419 2.621646 1.920090 2.500077 3.033650 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928196 5.585004 5.825543 4.937371 5.690472 37 H 8.664023 6.453053 6.799810 6.301036 7.018431 38 H 10.278423 8.231795 8.528949 8.252397 8.813447 39 H 9.030705 7.162965 6.898037 7.032280 7.137715 40 H 7.144131 5.016938 4.583649 4.572013 4.725256 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277788 1.087552 2.157062 2.841492 4.207092 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276216 6.743219 27 C 4.831427 7.193723 6.540890 10.560141 7.378069 28 C 6.074133 8.471124 7.884685 11.904870 8.754092 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825332 8.127933 7.909873 12.698402 9.050878 31 C 4.495998 6.775073 6.558806 11.439564 7.717106 32 H 7.044163 8.467659 7.696362 10.057611 7.993651 33 H 5.482368 7.202634 7.028139 11.452170 8.019009 34 H 2.496699 4.242058 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830534 6.939752 42 H 7.578837 9.968892 9.583966 13.944741 10.595663 43 H 6.468631 8.673100 8.597231 13.567628 9.808980 44 H 3.048899 4.665126 4.601960 9.545444 5.747028 45 H 2.623883 3.921985 3.447474 7.860575 4.309537 46 H 2.745582 4.788895 4.146489 8.476589 5.019932 47 H 2.700003 4.528832 4.396397 9.376470 5.559554 48 H 3.427346 5.714991 5.377459 10.154022 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014338 7.910049 6.698279 27 C 8.711435 9.628103 9.391611 8.171416 7.077093 28 C 10.088318 11.009983 10.756324 9.517836 8.443340 29 C 10.818271 11.837004 11.712189 10.533777 9.381833 30 C 10.271402 11.383838 11.419647 10.339531 9.106163 31 C 8.914037 10.045527 10.136031 9.105259 7.844604 32 H 8.885851 9.449529 9.194979 8.331363 7.694761 33 H 8.971409 10.023968 10.224397 9.401906 8.275141 34 H 5.160362 6.037544 5.860439 4.727887 3.549546 35 H 6.797834 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264654 5.281291 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100737 8.731255 7.454493 6.457836 42 H 11.893308 12.903495 12.753139 11.555275 10.422611 43 H 10.977782 12.140548 12.261847 11.232129 9.968853 44 H 6.694170 7.868488 8.214044 7.466063 6.219088 45 H 5.285903 6.338314 6.570764 5.815806 4.650874 46 H 6.373846 7.347611 7.216205 6.058021 4.837765 47 H 6.757772 7.899564 8.039809 7.069661 5.768739 48 H 7.786299 8.873263 8.855661 7.735915 6.465834 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768834 6.330430 6.324707 33 H 3.350745 4.241768 4.665103 4.385981 3.517367 34 H 3.182782 3.590574 4.972495 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032102 36 H 7.235585 8.262399 9.532878 9.935549 9.105929 37 H 8.310952 9.147196 10.505888 11.120042 10.450261 38 H 10.030600 10.650347 12.032914 12.827359 12.325752 39 H 8.136465 8.216077 9.514974 10.625619 10.571174 40 H 5.880812 6.139316 7.486906 8.480697 8.301495 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042317 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771058 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335157 5.210193 0.000000 35 H 2.797454 7.017054 4.408723 3.506186 0.000000 36 H 7.756720 9.312495 8.044133 5.277445 5.197338 37 H 9.075197 9.309875 9.029062 5.700687 6.818910 38 H 10.973191 10.250851 10.820525 7.063431 8.932390 39 H 9.408809 8.362814 9.784317 4.992113 8.045132 40 H 7.096826 7.194185 7.758507 2.737918 5.590520 41 H 3.357738 5.078014 4.935920 3.150639 4.414765 42 H 3.376615 7.020087 5.159061 6.903257 5.942123 43 H 2.128750 7.008747 3.760242 6.533407 4.522531 44 H 2.962869 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717798 2.380892 3.252345 46 H 4.351811 7.433066 6.367165 2.574659 3.053682 47 H 4.501207 8.585471 6.689744 3.864962 2.512795 48 H 3.200024 7.614898 5.754165 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843711 10.146973 7.394855 5.468598 42 H 10.990620 12.198425 13.898532 11.608678 9.502190 43 H 9.597989 11.071256 13.048327 11.517931 9.210480 44 H 5.527623 6.688054 8.668031 8.014660 5.811872 45 H 4.821185 5.458734 7.180132 6.351061 4.310283 46 H 5.805914 6.817163 8.371364 6.278951 3.955933 47 H 5.431180 6.953920 8.829540 7.477591 5.104213 48 H 6.719098 8.079157 9.864362 7.988292 5.618671 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182253 6.118874 1.768489 0.000000 46 H 3.380057 6.439957 6.187644 4.649093 4.322118 47 H 4.729274 6.819610 6.074925 4.773346 4.901181 48 H 3.322475 5.107257 4.707017 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674195698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275909500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000011 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3371 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000168 0.000001419 -0.000000119 2 9 0.000001338 0.000001685 0.000000612 3 9 0.000000380 0.000000342 0.000000171 4 8 -0.000000110 -0.000000199 -0.000000046 5 7 0.000001481 -0.000000173 0.000000610 6 7 0.000001479 -0.000001120 0.000000693 7 7 0.000002253 -0.000000742 0.000001110 8 7 -0.000000602 0.000000122 -0.000000238 9 7 -0.000002383 -0.000003358 -0.000001105 10 6 0.000001904 -0.000001270 0.000000922 11 6 0.000002047 0.000000065 0.000000964 12 6 0.000000907 0.000000138 0.000000417 13 6 0.000000371 0.000000447 0.000000148 14 6 -0.000000128 0.000001111 -0.000000045 15 6 -0.000000765 0.000001329 -0.000000354 16 6 -0.000000480 0.000000878 -0.000000284 17 6 -0.000000552 0.000000663 -0.000000324 18 6 -0.000000814 0.000000006 -0.000000217 19 6 -0.000001982 -0.000002899 -0.000000852 20 6 -0.000001145 -0.000000654 -0.000000535 21 6 -0.000001202 -0.000000828 -0.000000697 22 6 -0.000001622 -0.000001478 -0.000000643 23 6 -0.000001847 -0.000002020 -0.000000906 24 6 -0.000001745 -0.000001881 -0.000001000 25 6 -0.000001511 -0.000001157 -0.000000629 26 6 0.000000601 0.000000756 0.000000253 27 6 0.000000372 0.000000407 0.000000140 28 6 0.000000602 0.000000657 0.000000330 29 6 0.000001091 0.000001295 0.000000493 30 6 0.000001314 0.000001642 0.000000605 31 6 0.000001038 0.000001361 0.000000537 32 1 0.000001999 -0.000001858 0.000000949 33 1 0.000002302 0.000000510 0.000001095 34 1 -0.000000345 -0.000000323 -0.000000153 35 1 0.000000241 0.000001615 0.000000108 36 1 -0.000000671 0.000000751 -0.000000337 37 1 -0.000000919 -0.000000474 -0.000000437 38 1 -0.000001510 -0.000001703 -0.000000668 39 1 -0.000001954 -0.000002306 -0.000000910 40 1 -0.000001394 -0.000001059 -0.000000654 41 1 -0.000000018 -0.000000071 -0.000000010 42 1 0.000001261 0.000001494 0.000000583 43 1 0.000001690 0.000002116 0.000000794 44 1 0.000001213 0.000000719 0.000000567 45 1 0.000000743 -0.000000112 0.000000377 46 1 -0.000001095 0.000000811 -0.000000521 47 1 -0.000001070 0.000001785 -0.000000512 48 1 -0.000000597 0.000001560 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001114 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 0.000000053 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= 3.05D-11 DEPred=-4.12D-12 R=-7.39D+00 Trust test=-7.39D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.37359842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -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 0.000341 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.591190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900717 8.092300 6.695092 2 9 0 -1.721951 11.017696 3.033570 3 9 0 2.311697 9.208302 -0.085580 4 8 0 1.182240 8.320716 4.471590 5 7 0 1.081365 11.279535 4.988731 6 7 0 2.355786 11.068400 5.374953 7 7 0 2.181657 13.006248 4.224092 8 7 0 -0.474761 7.323541 6.509803 9 7 0 3.565049 4.010527 12.040685 10 6 0 2.971498 12.130641 4.894058 11 6 0 0.999542 12.431918 4.301586 12 6 0 0.044962 10.310213 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252575 8.310129 4.388825 15 6 0 -1.247064 7.079938 3.480815 16 6 0 -1.420925 7.886508 5.817131 17 6 0 -2.169433 7.369979 8.065338 18 6 0 -0.874231 7.027267 7.792963 19 6 0 2.814055 4.523564 11.322371 20 6 0 0.071306 6.388392 8.713535 21 6 0 -0.192522 6.308670 10.084396 22 6 0 0.700522 5.696766 10.942118 23 6 0 1.887077 5.154639 10.438773 24 6 0 2.164344 5.234297 9.071820 25 6 0 1.261842 5.845876 8.221747 26 6 0 0.183834 9.635116 2.804465 27 6 0 1.217027 9.191716 1.985636 28 6 0 1.306621 9.651826 0.684951 29 6 0 0.400642 10.547867 0.149015 30 6 0 -0.631535 11.001407 0.958249 31 6 0 -0.717790 10.539227 2.255861 32 1 0 4.028120 12.282185 5.038549 33 1 0 0.071139 12.800431 3.897926 34 1 0 1.026360 7.880751 5.322888 35 1 0 -2.084111 8.960730 4.117915 36 1 0 -2.727422 7.222478 8.973526 37 1 0 -1.096341 6.741554 10.489480 38 1 0 0.491489 5.641262 12.000478 39 1 0 3.081835 4.815555 8.684632 40 1 0 1.469348 5.902866 7.163648 41 1 0 1.944203 8.496038 2.372376 42 1 0 0.507755 10.883018 -0.871658 43 1 0 -1.364385 11.708310 0.598532 44 1 0 -0.909889 10.827882 5.198374 45 1 0 0.190823 9.913826 6.237838 46 1 0 -0.389442 6.452563 3.715215 47 1 0 -2.156652 6.498606 3.621116 48 1 0 -1.184027 7.378468 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832615 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654747 4.216150 4.778209 0.000000 5 N 5.378393 3.427797 5.617148 3.005366 0.000000 6 N 6.183102 4.702401 5.768824 3.121385 1.348293 7 N 7.488875 4.539806 5.745831 4.797322 2.185601 8 N 2.551585 5.223644 7.403766 2.809684 4.514984 9 N 9.329649 12.576999 13.252700 9.030322 10.427714 10 C 7.350838 5.169963 5.811385 4.230302 2.075077 11 C 6.306598 3.318797 5.600060 4.118770 1.344191 12 C 3.965617 2.910616 5.887939 2.415635 1.440378 13 C 3.993350 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790600 2.436244 3.824204 15 C 3.753801 3.991426 5.469359 2.902186 5.033091 16 C 1.732902 4.200376 7.107855 2.962344 4.296549 17 C 1.712920 6.230952 9.481425 5.005261 5.942881 18 C 2.538948 6.268490 8.773739 4.115046 5.456176 19 C 8.173506 11.465309 12.342628 8.000899 9.421271 20 C 3.976221 7.543754 9.507664 4.791884 6.230383 21 C 4.690739 8.615580 10.867723 6.118978 7.231742 22 C 6.061743 9.834927 11.684900 6.998921 8.170383 23 C 6.750405 10.111258 11.286030 6.791768 8.238111 24 C 6.282663 9.220165 9.983607 5.626067 7.374914 25 C 4.970311 7.909988 9.023291 4.493868 6.325315 26 C 5.199203 2.365593 3.614185 2.346011 2.877619 27 C 6.351654 3.615239 2.342758 2.634353 3.660050 28 C 7.500374 4.068644 1.341868 4.015714 4.606810 29 C 7.731746 3.612035 2.345549 4.925012 4.941818 30 C 6.820810 2.344404 3.601030 4.776970 4.388184 31 C 5.519003 1.357241 4.053578 3.666246 3.354638 32 H 8.264868 6.219500 6.217037 4.910571 3.113061 33 H 6.230775 2.672157 5.813073 4.650966 2.126861 34 H 4.165289 4.757585 5.715419 0.970864 3.415614 35 H 2.839517 2.353311 6.087182 3.347200 4.019380 36 H 2.444971 7.120233 10.554791 6.062921 6.844353 37 H 4.413351 8.617852 11.381189 6.625760 7.456133 38 H 6.757350 10.686946 12.732232 8.021270 9.016800 39 H 7.105367 9.668371 9.839001 5.800373 7.710032 40 H 4.910258 7.307764 8.011664 3.629821 5.812862 41 H 6.505546 4.498513 2.585328 2.240095 3.916332 42 H 8.755656 4.498949 2.583950 5.964111 5.901730 43 H 7.252854 2.556210 4.497958 5.741225 5.043747 44 H 3.699590 2.319881 6.397017 3.345311 2.052568 45 H 3.617272 3.891602 6.706824 2.576925 2.053898 46 H 4.227873 4.804234 5.416299 2.555833 5.204304 47 H 3.541585 4.577811 6.406886 3.897639 5.934004 48 H 4.647257 3.726997 4.682566 3.260512 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829477 6.676390 0.000000 9 N 9.783040 11.997328 7.608336 0.000000 10 C 1.318605 1.356241 6.131520 10.833413 0.000000 11 C 2.202430 1.316532 5.757196 11.721574 2.080961 12 C 2.436013 3.585712 3.288430 9.918946 3.463417 13 C 3.210063 4.413991 2.959541 9.974465 4.227989 14 C 4.647663 5.820191 2.465137 10.012344 5.717899 15 C 5.698782 6.886925 3.135373 10.288299 6.730759 16 C 4.958175 6.459729 1.300751 8.866555 6.177224 17 C 6.433825 8.090407 2.300817 7.744262 7.690910 18 C 5.710564 7.604177 1.376174 6.844784 7.016959 19 C 8.855319 11.078872 6.466606 1.158954 9.960704 20 C 6.186069 8.270713 2.455428 5.378699 7.481507 21 C 7.164339 9.210724 3.726572 4.819530 8.417005 22 C 7.911237 10.037636 4.865501 3.500824 9.117626 23 C 7.799649 10.017823 5.071411 2.586640 8.976883 24 C 6.909431 9.159912 4.230100 3.503391 8.103379 25 C 6.047785 8.252165 2.851321 4.822609 7.314008 26 C 3.657743 4.167874 4.416634 11.330330 4.285454 27 C 4.038091 4.526793 5.178833 11.552573 4.491588 28 C 5.010344 4.954126 6.520977 12.879342 5.160709 29 C 5.603924 5.081526 7.184861 13.934206 5.624046 30 C 5.332527 4.753858 6.661158 13.758782 5.454136 31 C 4.410854 4.285665 5.338139 12.518363 4.806613 32 H 2.093596 2.144069 6.857745 10.847335 1.077169 33 H 3.225082 2.145468 6.092309 12.480959 3.138945 34 H 3.454155 5.367754 1.993142 8.157963 4.693508 35 H 5.072977 5.879989 3.315347 10.917317 6.017467 36 H 7.319825 8.950317 3.339854 7.701901 8.556273 37 H 7.536390 9.447050 4.069754 5.620792 8.769169 38 H 8.765102 10.843056 5.823334 3.479609 9.937993 39 H 7.111904 9.369855 4.865105 3.484919 8.239606 40 H 5.537864 7.720518 2.495073 5.635460 6.796519 41 H 3.975162 4.881315 4.934008 10.780684 4.541427 42 H 6.516881 5.768599 8.253556 14.943453 6.392970 43 H 6.087967 5.234858 7.413552 14.645069 6.117988 44 H 3.279278 3.905402 3.766907 10.645122 4.105478 45 H 2.600899 4.193050 2.688223 8.939092 3.801600 46 H 5.621117 7.058350 2.928414 9.534935 6.702698 47 H 6.657406 7.844356 3.442933 10.479386 7.722572 48 H 5.897770 6.796855 4.135514 11.231561 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368081 2.891588 2.505241 1.499285 2.477732 17 C 7.059141 4.642804 4.775065 3.904006 4.685375 18 C 6.701567 4.261746 4.243116 3.657463 4.328556 19 C 10.729676 8.843150 8.893762 8.885360 9.193353 20 C 7.539969 5.241853 5.256238 4.914149 5.440377 21 C 8.506237 6.291187 6.504400 6.129363 6.731582 22 C 9.462999 7.367318 7.566652 7.320512 7.834366 23 C 9.560940 7.552865 7.595344 7.511085 7.870374 24 C 8.713073 6.706181 6.560972 6.562509 6.804663 25 C 7.668925 5.507072 5.307318 5.204433 5.503994 26 C 3.275493 2.526999 1.516899 2.515762 3.005637 27 C 3.988713 3.631445 2.524608 3.556887 3.573081 28 C 4.572009 4.768035 3.792937 4.697692 4.577420 29 C 4.599149 5.104595 4.333169 5.071152 5.083538 30 C 3.985558 4.385384 3.832051 4.404261 4.703204 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120547 4.448940 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885209 34 H 4.664429 2.621648 1.920091 2.500077 3.033644 35 H 4.646698 2.757426 2.158268 1.090012 2.154976 36 H 7.928149 5.584971 5.825531 4.937372 5.690488 37 H 8.663891 6.452952 6.799753 6.301019 7.018448 38 H 10.278331 8.231727 8.528911 8.252387 8.813457 39 H 9.030837 7.163051 6.898090 7.032290 7.137682 40 H 7.144273 5.017045 4.583719 4.572026 4.725214 41 H 4.483904 3.885449 2.719273 3.784180 3.663081 42 H 5.422491 6.151549 5.412470 6.114835 6.040433 43 H 4.452456 5.044188 4.676144 5.091803 5.453728 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207091 46 H 6.166507 4.169162 2.767313 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803504 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685834 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712547 3.018468 2.496352 3.709271 1.398292 22 C 5.963304 4.394559 3.763941 2.447043 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935156 3.752753 2.447906 2.416839 25 C 4.140482 3.757792 2.478376 3.711030 1.397696 26 C 3.835236 6.192374 5.727608 10.276222 6.743218 27 C 4.831429 7.193720 6.540890 10.560150 7.378071 28 C 6.074135 8.471121 7.884685 11.904878 8.754095 29 C 6.521385 8.909120 8.511748 12.921326 9.526841 30 C 5.825329 8.127922 7.909867 12.698407 9.050876 31 C 4.495994 6.775059 6.558799 11.439569 7.717102 32 H 7.044164 8.467638 7.696363 10.057662 7.993666 33 H 5.482357 7.202589 7.028119 11.452183 8.018998 34 H 2.496701 4.242054 3.231401 7.103545 3.825670 35 H 2.116862 4.256750 4.325282 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931923 37 H 4.821527 2.724502 2.720693 4.572131 2.154554 38 H 6.850712 5.055127 4.635665 2.665218 3.396874 39 H 6.158584 5.872344 4.619221 2.667327 3.396753 40 H 3.755212 4.025692 2.674449 4.583196 2.142991 41 H 4.854065 7.113356 6.283600 9.830544 6.939756 42 H 7.578838 9.968886 9.583964 13.944749 10.595664 43 H 6.468627 8.673085 8.597223 13.567632 9.808976 44 H 3.048885 4.665087 4.601939 9.545446 5.747015 45 H 2.623880 3.921954 3.447460 7.860582 4.309530 46 H 2.745580 4.788903 4.146485 8.476571 5.019922 47 H 2.700009 4.528859 4.396406 9.376462 5.559557 48 H 3.427347 5.715004 5.377458 10.154007 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397062 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012757 9.055327 9.014342 7.910080 6.698312 27 C 8.711412 9.628085 9.391617 8.171449 7.077127 28 C 10.088295 11.009965 10.756331 9.517869 8.443373 29 C 10.818245 11.836983 11.712194 10.533808 9.381864 30 C 10.271371 11.383813 11.419650 10.339561 9.106194 31 C 8.914005 10.045501 10.136033 9.105289 7.844634 32 H 8.885790 9.449485 9.195020 8.331486 7.694876 33 H 8.971337 10.023912 10.224404 9.401971 8.275206 34 H 5.160336 6.037524 5.860443 4.727919 3.549584 35 H 6.797825 8.060855 8.379135 7.515108 6.143220 36 H 2.914583 4.237210 5.264647 5.281278 4.286541 37 H 1.080912 2.127247 3.379594 3.861820 3.392032 38 H 2.141186 1.080233 2.150207 3.397220 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861400 3.385378 2.138019 1.079760 41 H 8.296109 9.100722 8.731263 7.454527 6.457872 42 H 11.893283 12.903475 12.753145 11.555306 10.422642 43 H 10.977750 12.140521 12.261849 11.232158 9.968881 44 H 6.694110 7.868441 8.214042 7.466103 6.219131 45 H 5.285841 6.338267 6.570768 5.815860 4.650935 46 H 6.373850 7.347610 7.216189 6.057988 4.837730 47 H 6.757801 7.899585 8.039803 7.069629 5.768705 48 H 7.786302 8.873262 8.855648 7.735892 6.465812 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174313 5.768809 6.330402 6.324683 33 H 3.350758 4.241784 4.665120 4.385995 3.517377 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235575 8.262395 9.532875 9.935541 9.105916 37 H 8.310897 9.147149 10.505842 11.119991 10.450204 38 H 10.030563 10.650315 12.032881 12.827323 12.325711 39 H 8.136519 8.216133 9.515030 10.625673 10.571227 40 H 5.880876 6.139381 7.486968 8.480756 8.301553 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359577 3.615957 4.721696 5.487579 5.324608 47 H 3.997810 4.616205 5.527940 5.915383 5.449042 48 H 2.664454 3.042318 3.799662 4.217377 3.951517 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335169 5.210203 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756705 9.312466 8.044079 5.277439 5.197339 37 H 9.075137 9.309745 9.028931 5.700641 6.818891 38 H 10.973149 10.250760 10.820432 7.063399 8.932379 39 H 9.408861 8.363010 9.784430 4.992166 8.045146 40 H 7.096886 7.194377 7.758629 2.738003 5.590536 41 H 3.357738 5.078001 4.935937 3.150640 4.414766 42 H 3.376615 7.020056 5.159074 6.903258 5.942121 43 H 2.128750 7.008722 3.760247 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528477 2.456103 45 H 4.131930 4.666076 3.717795 2.380893 3.252352 46 H 4.351822 7.433072 6.367178 2.574652 3.053682 47 H 4.501207 8.585470 6.689744 3.864961 2.512793 48 H 3.200031 7.614887 5.754176 3.670504 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278120 0.000000 38 H 4.692982 2.452543 0.000000 39 H 6.294776 4.942075 4.287950 0.000000 40 H 4.757091 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843671 10.146944 7.394912 5.468666 42 H 10.990613 12.198374 13.898496 11.608732 9.502248 43 H 9.597973 11.071196 13.048284 11.517983 9.210535 44 H 5.527580 6.687949 8.667960 8.014732 5.811958 45 H 4.821151 5.458623 7.180058 6.351151 4.310400 46 H 5.805925 6.817177 8.371371 6.278906 3.955876 47 H 5.431211 6.953971 8.829575 7.477539 5.104146 48 H 6.719113 8.079166 9.864366 7.988260 5.618635 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475071 7.182250 6.118874 1.768489 0.000000 46 H 3.380074 6.439977 6.187658 4.649091 4.322116 47 H 4.729281 6.819616 6.074926 4.773342 4.901184 48 H 3.322473 5.107267 4.707028 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392642 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678510923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280224621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000044 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2997 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000385 0.000001387 -0.000000113 2 9 0.000001302 0.000001728 0.000000620 3 9 0.000000334 0.000000338 0.000000192 4 8 -0.000000082 -0.000000190 -0.000000070 5 7 0.000001439 -0.000000451 0.000000821 6 7 0.000001126 -0.000000973 0.000000557 7 7 0.000002561 -0.000000575 0.000001158 8 7 -0.000000692 0.000000163 -0.000000337 9 7 -0.000002467 -0.000003340 -0.000001183 10 6 0.000001923 -0.000001173 0.000000852 11 6 0.000002093 -0.000000254 0.000000975 12 6 0.000001023 0.000000372 0.000000498 13 6 0.000000209 0.000000396 0.000000162 14 6 -0.000000054 0.000001132 -0.000000075 15 6 -0.000000790 0.000001321 -0.000000389 16 6 -0.000000132 0.000000815 0.000000068 17 6 -0.000000637 0.000000704 -0.000000268 18 6 -0.000000720 0.000000141 -0.000000618 19 6 -0.000002129 -0.000002713 -0.000001002 20 6 -0.000001136 -0.000000693 -0.000000564 21 6 -0.000001137 -0.000000923 -0.000000428 22 6 -0.000001496 -0.000001604 -0.000000752 23 6 -0.000001785 -0.000002092 -0.000000851 24 6 -0.000001751 -0.000001840 -0.000000714 25 6 -0.000001363 -0.000001194 -0.000000704 26 6 0.000000611 0.000000701 0.000000299 27 6 0.000000335 0.000000386 0.000000230 28 6 0.000000645 0.000000698 0.000000193 29 6 0.000001072 0.000001281 0.000000529 30 6 0.000001316 0.000001636 0.000000641 31 6 0.000001108 0.000001368 0.000000442 32 1 0.000002001 -0.000001850 0.000000936 33 1 0.000002236 0.000000554 0.000001036 34 1 -0.000000333 -0.000000364 -0.000000169 35 1 0.000000217 0.000001607 0.000000108 36 1 -0.000000744 0.000000748 -0.000000315 37 1 -0.000000985 -0.000000532 -0.000000438 38 1 -0.000001553 -0.000001735 -0.000000746 39 1 -0.000001967 -0.000002233 -0.000000928 40 1 -0.000001376 -0.000001005 -0.000000633 41 1 -0.000000006 -0.000000095 0.000000011 42 1 0.000001260 0.000001484 0.000000592 43 1 0.000001698 0.000002114 0.000000788 44 1 0.000001237 0.000000734 0.000000589 45 1 0.000000724 -0.000000144 0.000000310 46 1 -0.000001082 0.000000831 -0.000000507 47 1 -0.000001057 0.000001777 -0.000000506 48 1 -0.000000608 0.000001557 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000056 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= 2.64D-11 DEPred=-3.59D-11 R=-7.34D-01 Trust test=-7.34D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.80932261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49338 0.50662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 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0.00000 3.14086 D97 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13972 0.00000 0.00000 -0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 -0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 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=-2.786555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092294 6.695094 2 9 0 -1.721947 11.017706 3.033571 3 9 0 2.311684 9.208282 -0.085585 4 8 0 1.182235 8.320715 4.471590 5 7 0 1.081376 11.279533 4.988729 6 7 0 2.355794 11.068392 5.374957 7 7 0 2.181681 13.006235 4.224085 8 7 0 -0.474763 7.323551 6.509808 9 7 0 3.565058 4.010540 12.040684 10 6 0 2.971514 12.130627 4.894058 11 6 0 0.999563 12.431913 4.301577 12 6 0 0.044966 10.310218 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252580 8.310137 4.388830 15 6 0 -1.247077 7.079947 3.480819 16 6 0 -1.420928 7.886515 5.817136 17 6 0 -2.169440 7.369970 8.065338 18 6 0 -0.874235 7.027267 7.792965 19 6 0 2.814062 4.523574 11.322370 20 6 0 0.071305 6.388394 8.713537 21 6 0 -0.192545 6.308626 10.084391 22 6 0 0.700502 5.696725 10.942111 23 6 0 1.887082 5.154647 10.438773 24 6 0 2.164369 5.234349 9.071828 25 6 0 1.261864 5.845924 8.221755 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217019 9.191708 1.985634 28 6 0 1.306612 9.651813 0.684947 29 6 0 0.400637 10.547858 0.149012 30 6 0 -0.631536 11.001405 0.958248 31 6 0 -0.717790 10.539229 2.255860 32 1 0 4.028136 12.282166 5.038552 33 1 0 0.071163 12.800429 3.897912 34 1 0 1.026356 7.880753 5.322889 35 1 0 -2.084114 8.960742 4.117923 36 1 0 -2.727431 7.222464 8.973524 37 1 0 -1.096385 6.741469 10.489472 38 1 0 0.491451 5.641184 12.000467 39 1 0 3.081879 4.815645 8.684643 40 1 0 1.469388 5.902949 7.163661 41 1 0 1.944192 8.496027 2.372374 42 1 0 0.507749 10.883006 -0.871663 43 1 0 -1.364383 11.708312 0.598530 44 1 0 -0.909882 10.827893 5.198372 45 1 0 0.190825 9.913832 6.237838 46 1 0 -0.389454 6.452570 3.715213 47 1 0 -2.156664 6.498616 3.621126 48 1 0 -1.184046 7.378477 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378410 3.427800 5.617151 3.005363 0.000000 6 N 6.183114 4.702406 5.768836 3.121384 1.348293 7 N 7.488895 4.539811 5.745834 4.797317 2.185601 8 N 2.551585 5.223646 7.403763 2.809682 4.514980 9 N 9.329651 12.576998 13.252693 9.030318 10.427704 10 C 7.350853 5.169969 5.811396 4.230299 2.075077 11 C 6.306619 3.318800 5.600057 4.118764 1.344191 12 C 3.965633 2.910617 5.887941 2.415635 1.440378 13 C 3.993356 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790598 2.436244 3.824204 15 C 3.753792 3.991426 5.469353 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230963 9.481424 5.005264 5.942896 18 C 2.538949 6.268497 8.773736 4.115047 5.456182 19 C 8.173507 11.465309 12.342621 8.000896 9.421263 20 C 3.976222 7.543759 9.507661 4.791884 6.230384 21 C 4.690739 8.615600 10.867731 6.118992 7.231775 22 C 6.061743 9.834943 11.684906 6.998931 8.170408 23 C 6.750406 10.111259 11.286025 6.791765 8.238105 24 C 6.282665 9.220152 9.983589 5.626049 7.374877 25 C 4.970312 7.909975 9.023273 4.493848 6.325277 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634352 3.660052 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941823 30 C 6.820817 2.344404 3.601030 4.776969 4.388189 31 C 5.519012 1.357241 4.053578 3.666246 3.354641 32 H 8.264881 6.219507 6.217053 4.910569 3.113062 33 H 6.230800 2.672158 5.813062 4.650959 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087182 3.347200 4.019381 36 H 2.444970 7.120245 10.554790 6.062924 6.844370 37 H 4.413351 8.617887 11.381209 6.625785 7.456195 38 H 6.757349 10.686970 12.732245 8.021288 9.016843 39 H 7.105369 9.668346 9.838972 5.800344 7.709971 40 H 4.910261 7.307736 8.011632 3.629779 5.812791 41 H 6.505545 4.498513 2.585328 2.240093 3.916333 42 H 8.755659 4.498949 2.583950 5.964111 5.901735 43 H 7.252863 2.556210 4.497958 5.741225 5.043752 44 H 3.699613 2.319880 6.397016 3.345311 2.052568 45 H 3.617286 3.891601 6.706826 2.576926 2.053897 46 H 4.227867 4.804231 5.416287 2.555832 5.204301 47 H 3.541569 4.577813 6.406882 3.897639 5.934004 48 H 4.647248 3.726994 4.682563 3.260517 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676386 0.000000 9 N 9.783022 11.997312 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833392 0.000000 11 C 2.202429 1.316532 5.757194 11.721564 2.080961 12 C 2.436013 3.585712 3.288429 9.918943 3.463417 13 C 3.210065 4.413989 2.959540 9.974463 4.227990 14 C 4.647664 5.820191 2.465137 10.012345 5.717899 15 C 5.698783 6.886924 3.135377 10.288303 6.730760 16 C 4.958174 6.459732 1.300751 8.866555 6.177225 17 C 6.433834 8.090424 2.300817 7.744263 7.690922 18 C 5.710564 7.604182 1.376174 6.844785 7.016960 19 C 8.855302 11.078858 6.466605 1.158954 9.960685 20 C 6.186065 8.270713 2.455428 5.378699 7.481503 21 C 7.164369 9.210760 3.726575 4.819529 8.417038 22 C 7.911259 10.037665 4.865503 3.500823 9.117650 23 C 7.799635 10.017813 5.071412 2.586639 8.976868 24 C 6.909382 9.159865 4.230097 3.503391 8.103326 25 C 6.047736 8.252120 2.851318 4.822609 7.313956 26 C 3.657750 4.167875 4.416633 11.330326 4.285459 27 C 4.038101 4.526793 5.178830 11.552567 4.491595 28 C 5.010356 4.954128 6.520974 12.879336 5.160720 29 C 5.603936 5.081531 7.184860 13.934201 5.624058 30 C 5.332536 4.753864 6.661157 13.758779 5.454146 31 C 4.410861 4.285669 5.338139 12.518361 4.806621 32 H 2.093596 2.144069 6.857737 10.847308 1.077169 33 H 3.225082 2.145468 6.092309 12.480953 3.138945 34 H 3.454151 5.367748 1.993140 8.157961 4.693503 35 H 5.072978 5.879991 3.315347 10.917316 6.017469 36 H 7.319837 8.950338 3.339854 7.701905 8.556288 37 H 7.536449 9.447120 4.069761 5.620791 8.769235 38 H 8.765144 10.843107 5.823337 3.479609 9.938039 39 H 7.111827 9.369776 4.865100 3.484919 8.239520 40 H 5.537778 7.720437 2.495066 5.635459 6.796430 41 H 3.975171 4.881313 4.934005 10.780678 4.541432 42 H 6.516893 5.768605 8.253555 14.943448 6.392983 43 H 6.087977 5.234866 7.413553 14.645066 6.117999 44 H 3.279277 3.905402 3.766910 10.645122 4.105479 45 H 2.600897 4.193050 2.688221 8.939090 3.801599 46 H 5.621116 7.058344 2.928420 9.534943 6.702695 47 H 6.657406 7.844356 3.442934 10.479389 7.722572 48 H 5.897776 6.796856 4.135518 11.231567 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059160 4.642819 4.775071 3.904006 4.685369 18 C 6.701575 4.261753 4.243119 3.657464 4.328555 19 C 10.729667 8.843147 8.893760 8.885360 9.193357 20 C 7.539972 5.241858 5.256239 4.914149 5.440378 21 C 8.506274 6.291216 6.504416 6.129367 6.731577 22 C 9.463027 7.367340 7.566665 7.320516 7.834363 23 C 9.560934 7.552864 7.595342 7.511086 7.870378 24 C 8.713035 6.706157 6.560956 6.562506 6.804673 25 C 7.668887 5.507046 5.307301 5.204429 5.504004 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988709 3.631445 2.524607 3.556885 3.573077 28 C 4.572006 4.768037 3.792937 4.697691 4.577414 29 C 4.599149 5.104596 4.333169 5.071151 5.083533 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682255 4.707017 5.885205 34 H 4.664424 2.621648 1.920090 2.500077 3.033646 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928172 5.584987 5.825537 4.937371 5.690480 37 H 8.663959 6.453004 6.799782 6.301028 7.018439 38 H 10.278379 8.231763 8.528930 8.252392 8.813451 39 H 9.030772 7.163009 6.898063 7.032285 7.137696 40 H 7.144203 5.016992 4.583684 4.572019 4.725233 41 H 4.483899 3.885449 2.719273 3.784177 3.663077 42 H 5.422491 6.151550 5.412470 6.114834 6.040428 43 H 4.452459 5.044189 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709271 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427687 2.792063 24 C 5.520992 4.935159 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276219 6.743219 27 C 4.831428 7.193721 6.540890 10.560145 7.378069 28 C 6.074134 8.471122 7.884685 11.904873 8.754093 29 C 6.521385 8.909123 8.511749 12.921321 9.526840 30 C 5.825330 8.127927 7.909870 12.698404 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044163 8.467647 7.696362 10.057638 7.993659 33 H 5.482363 7.202612 7.028130 11.452179 8.019005 34 H 2.496700 4.242055 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596153 2.931925 37 H 4.821533 2.724497 2.720695 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158581 5.872348 4.619221 2.667327 3.396753 40 H 3.755209 4.025698 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830538 6.939753 42 H 7.578838 9.968889 9.583965 13.944744 10.595663 43 H 6.468630 8.673093 8.597227 13.567630 9.808979 44 H 3.048892 4.665106 4.601950 9.545447 5.747023 45 H 2.623881 3.921969 3.447467 7.860580 4.309534 46 H 2.745581 4.788899 4.146486 8.476578 5.019926 47 H 2.700006 4.528845 4.396401 9.376464 5.559554 48 H 3.427346 5.714998 5.377458 10.154013 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012772 9.055339 9.014340 7.910064 6.698295 27 C 8.711423 9.628093 9.391613 8.171432 7.077109 28 C 10.088306 11.009973 10.756327 9.517851 8.443356 29 C 10.818258 11.836993 11.712191 10.533791 9.381848 30 C 10.271387 11.383826 11.419649 10.339546 9.106178 31 C 8.914022 10.045515 10.136032 9.105274 7.844619 32 H 8.885821 9.449507 9.195000 8.331426 7.694819 33 H 8.971375 10.023942 10.224403 9.401940 8.275175 34 H 5.160349 6.037534 5.860441 4.727903 3.549565 35 H 6.797830 8.060859 8.379135 7.515104 6.143215 36 H 2.914579 4.237209 5.264651 5.281285 4.286548 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100728 8.731258 7.454508 6.457853 42 H 11.893296 12.903485 12.753141 11.555290 10.422626 43 H 10.977767 12.140535 12.261848 11.232144 9.968867 44 H 6.694141 7.868467 8.214045 7.466084 6.219111 45 H 5.285873 6.338292 6.570768 5.815835 4.650906 46 H 6.373846 7.347609 7.216195 6.058002 4.837746 47 H 6.757785 7.899573 8.039804 7.069643 5.768720 48 H 7.786300 8.873261 8.855653 7.735902 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174323 5.768823 6.330417 6.324696 33 H 3.350750 4.241775 4.665110 4.385987 3.517371 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310925 9.147172 10.505865 11.120017 10.450233 38 H 10.030582 10.650330 12.032897 12.827341 12.325732 39 H 8.136491 8.216104 9.515001 10.625645 10.571200 40 H 5.880843 6.139347 7.486936 8.480726 8.301524 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359571 3.615948 4.721685 5.487569 5.324600 47 H 3.997810 4.616202 5.527937 5.915380 5.449042 48 H 2.664454 3.042317 3.799659 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771051 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335164 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756713 9.312479 8.044106 5.277441 5.197338 37 H 9.075168 9.309810 9.028999 5.700664 6.818901 38 H 10.973171 10.250806 10.820481 7.063415 8.932385 39 H 9.408835 8.362913 9.784375 4.992139 8.045138 40 H 7.096856 7.194282 7.758568 2.737960 5.590527 41 H 3.357738 5.078009 4.935928 3.150639 4.414765 42 H 3.376615 7.020073 5.159066 6.903257 5.942122 43 H 2.128750 7.008735 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666074 3.717797 2.380893 3.252348 46 H 4.351816 7.433069 6.367170 2.574654 3.053682 47 H 4.501208 8.585471 6.689744 3.864960 2.512794 48 H 3.200028 7.614893 5.754170 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278105 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294785 4.942075 4.287950 0.000000 40 H 4.757101 4.283378 4.941617 2.468956 0.000000 41 H 8.186647 8.843690 10.146958 7.394882 5.468630 42 H 10.990617 12.198400 13.898514 11.608704 9.502218 43 H 9.597981 11.071227 13.048307 11.517957 9.210507 44 H 5.527601 6.688003 8.667997 8.014698 5.811916 45 H 4.821167 5.458680 7.180096 6.351107 4.310343 46 H 5.805919 6.817169 8.371366 6.278926 3.955903 47 H 5.431196 6.953944 8.829556 7.477562 5.104178 48 H 6.719106 8.079161 9.864363 7.988274 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380065 6.439967 6.187651 4.649092 4.322117 47 H 4.729277 6.819613 6.074926 4.773344 4.901182 48 H 3.322474 5.107262 4.707023 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676282120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277995870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000024 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3448 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000208 0.000001412 -0.000000156 2 9 0.000001337 0.000001694 0.000000613 3 9 0.000000375 0.000000337 0.000000167 4 8 -0.000000107 -0.000000201 -0.000000057 5 7 0.000001444 -0.000000139 0.000000597 6 7 0.000001466 -0.000001102 0.000000689 7 7 0.000002181 -0.000000674 0.000001083 8 7 -0.000000644 0.000000140 -0.000000207 9 7 -0.000002346 -0.000003397 -0.000001067 10 6 0.000001937 -0.000001338 0.000000958 11 6 0.000002089 0.000000012 0.000000951 12 6 0.000000879 0.000000147 0.000000458 13 6 0.000000341 0.000000465 0.000000143 14 6 -0.000000110 0.000001104 -0.000000033 15 6 -0.000000755 0.000001321 -0.000000377 16 6 -0.000000430 0.000000900 -0.000000243 17 6 -0.000000487 0.000000644 -0.000000314 18 6 -0.000000797 0.000000013 -0.000000248 19 6 -0.000002194 -0.000002730 -0.000001053 20 6 -0.000001154 -0.000000647 -0.000000592 21 6 -0.000001153 -0.000000864 -0.000000632 22 6 -0.000001513 -0.000001548 -0.000000685 23 6 -0.000001789 -0.000002062 -0.000000877 24 6 -0.000001768 -0.000001871 -0.000000853 25 6 -0.000001461 -0.000001189 -0.000000582 26 6 0.000000618 0.000000741 0.000000246 27 6 0.000000348 0.000000409 0.000000171 28 6 0.000000604 0.000000661 0.000000322 29 6 0.000001087 0.000001290 0.000000493 30 6 0.000001308 0.000001643 0.000000622 31 6 0.000001064 0.000001350 0.000000527 32 1 0.000002016 -0.000001846 0.000000945 33 1 0.000002337 0.000000498 0.000001102 34 1 -0.000000339 -0.000000332 -0.000000153 35 1 0.000000236 0.000001616 0.000000109 36 1 -0.000000699 0.000000749 -0.000000331 37 1 -0.000000948 -0.000000491 -0.000000435 38 1 -0.000001529 -0.000001710 -0.000000719 39 1 -0.000001988 -0.000002265 -0.000000910 40 1 -0.000001387 -0.000001040 -0.000000653 41 1 -0.000000020 -0.000000072 -0.000000012 42 1 0.000001259 0.000001492 0.000000584 43 1 0.000001694 0.000002114 0.000000790 44 1 0.000001238 0.000000721 0.000000573 45 1 0.000000744 -0.000000113 0.000000350 46 1 -0.000001097 0.000000822 -0.000000519 47 1 -0.000001075 0.000001778 -0.000000507 48 1 -0.000000604 0.000001561 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001114 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 0.000000027 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.64D-11 DEPred=-2.79D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.51882491D-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= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97416 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 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0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.557838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900719 8.092297 6.695092 2 9 0 -1.721949 11.017700 3.033571 3 9 0 2.311692 9.208294 -0.085582 4 8 0 1.182239 8.320716 4.471590 5 7 0 1.081369 11.279535 4.988730 6 7 0 2.355789 11.068399 5.374953 7 7 0 2.181663 13.006246 4.224090 8 7 0 -0.474761 7.323545 6.509805 9 7 0 3.565050 4.010530 12.040685 10 6 0 2.971502 12.130639 4.894057 11 6 0 0.999548 12.431917 4.301583 12 6 0 0.044964 10.310215 5.235654 13 6 0 0.064278 9.133270 4.230943 14 6 0 -1.252576 8.310132 4.388826 15 6 0 -1.247067 7.079941 3.480817 16 6 0 -1.420925 7.886511 5.817133 17 6 0 -2.169436 7.369975 8.065337 18 6 0 -0.874232 7.027267 7.792964 19 6 0 2.814056 4.523566 11.322371 20 6 0 0.071306 6.388392 8.713536 21 6 0 -0.192529 6.308657 10.084395 22 6 0 0.700516 5.696754 10.942116 23 6 0 1.887078 5.154641 10.438773 24 6 0 2.164351 5.234312 9.071823 25 6 0 1.261848 5.845890 8.221749 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217024 9.191713 1.985635 28 6 0 1.306617 9.651821 0.684949 29 6 0 0.400640 10.547863 0.149014 30 6 0 -0.631535 11.001406 0.958249 31 6 0 -0.717790 10.539228 2.255861 32 1 0 4.028125 12.282181 5.038548 33 1 0 0.071145 12.800431 3.897922 34 1 0 1.026360 7.880752 5.322889 35 1 0 -2.084111 8.960734 4.117918 36 1 0 -2.727425 7.222471 8.973524 37 1 0 -1.096355 6.741529 10.489478 38 1 0 0.491477 5.641238 12.000475 39 1 0 3.081848 4.815581 8.684636 40 1 0 1.469360 5.902891 7.163652 41 1 0 1.944199 8.496033 2.372375 42 1 0 0.507753 10.883013 -0.871660 43 1 0 -1.364384 11.708311 0.598532 44 1 0 -0.909887 10.827886 5.198374 45 1 0 0.190825 9.913829 6.237838 46 1 0 -0.389444 6.452566 3.715214 47 1 0 -2.156655 6.498609 3.621120 48 1 0 -1.184033 7.378471 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832621 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654748 4.216151 4.778208 0.000000 5 N 5.378400 3.427797 5.617150 3.005365 0.000000 6 N 6.183108 4.702402 5.768828 3.121385 1.348293 7 N 7.488882 4.539806 5.745834 4.797321 2.185601 8 N 2.551585 5.223645 7.403765 2.809683 4.514983 9 N 9.329649 12.576999 13.252699 9.030321 10.427713 10 C 7.350845 5.169963 5.811390 4.230302 2.075077 11 C 6.306606 3.318796 5.600061 4.118769 1.344191 12 C 3.965623 2.910616 5.887940 2.415635 1.440378 13 C 3.993353 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753798 3.991427 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107853 2.962344 4.296550 17 C 1.712921 6.230957 9.481424 5.005263 5.942887 18 C 2.538949 6.268493 8.773738 4.115047 5.456179 19 C 8.173506 11.465309 12.342627 8.000898 9.421270 20 C 3.976221 7.543756 9.507663 4.791884 6.230384 21 C 4.690739 8.615586 10.867725 6.118983 7.231753 22 C 6.061743 9.834932 11.684902 6.998924 8.170392 23 C 6.750405 10.111259 11.286029 6.791767 8.238111 24 C 6.282663 9.220162 9.983602 5.626062 7.374905 25 C 4.970311 7.909985 9.023286 4.493862 6.325305 26 C 5.199205 2.365593 3.614185 2.346011 2.877620 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341868 4.015714 4.606812 29 C 7.731747 3.612035 2.345549 4.925012 4.941820 30 C 6.820813 2.344404 3.601030 4.776970 4.388185 31 C 5.519006 1.357241 4.053578 3.666246 3.354639 32 H 8.264874 6.219501 6.217044 4.910572 3.113062 33 H 6.230783 2.672156 5.813071 4.650964 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120238 10.554790 6.062923 6.844360 37 H 4.413351 8.617863 11.381195 6.625768 7.456153 38 H 6.757349 10.686953 12.732237 8.021276 9.016814 39 H 7.105368 9.668364 9.838993 5.800365 7.710015 40 H 4.910259 7.307756 8.011654 3.629809 5.812842 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755656 4.498949 2.583950 5.964111 5.901732 43 H 7.252857 2.556210 4.497958 5.741225 5.043748 44 H 3.699598 2.319880 6.397017 3.345311 2.052568 45 H 3.617278 3.891602 6.706825 2.576925 2.053897 46 H 4.227871 4.804233 5.416293 2.555832 5.204303 47 H 3.541578 4.577813 6.406884 3.897638 5.934004 48 H 4.647253 3.726997 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676389 0.000000 9 N 9.783037 11.997326 7.608336 0.000000 10 C 1.318605 1.356241 6.131519 10.833410 0.000000 11 C 2.202429 1.316531 5.757196 11.721573 2.080961 12 C 2.436013 3.585712 3.288430 9.918946 3.463417 13 C 3.210063 4.413990 2.959541 9.974465 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698782 6.886925 3.135375 10.288300 6.730760 16 C 4.958175 6.459730 1.300751 8.866554 6.177225 17 C 6.433830 8.090414 2.300817 7.744262 7.690916 18 C 5.710566 7.604180 1.376174 6.844784 7.016961 19 C 8.855316 11.078870 6.466605 1.158954 9.960701 20 C 6.186070 8.270715 2.455428 5.378699 7.481507 21 C 7.164350 9.210736 3.726572 4.819529 8.417017 22 C 7.911245 10.037647 4.865501 3.500823 9.117635 23 C 7.799647 10.017822 5.071411 2.586640 8.976881 24 C 6.909418 9.159900 4.230099 3.503391 8.103366 25 C 6.047772 8.252153 2.851320 4.822609 7.313995 26 C 3.657745 4.167874 4.416634 11.330329 4.285455 27 C 4.038095 4.526794 5.178832 11.552572 4.491591 28 C 5.010348 4.954128 6.520976 12.879341 5.160714 29 C 5.603928 5.081528 7.184861 13.934205 5.624050 30 C 5.332529 4.753860 6.661158 13.758782 5.454138 31 C 4.410856 4.285666 5.338139 12.518363 4.806615 32 H 2.093596 2.144069 6.857744 10.847330 1.077169 33 H 3.225082 2.145468 6.092309 12.480958 3.138945 34 H 3.454155 5.367753 1.993142 8.157963 4.693508 35 H 5.072978 5.879989 3.315347 10.917316 6.017468 36 H 7.319832 8.950326 3.339854 7.701902 8.556281 37 H 7.536409 9.447072 4.069756 5.620791 8.769191 38 H 8.765117 10.843073 5.823335 3.479609 9.938009 39 H 7.111883 9.369834 4.865103 3.484919 8.239583 40 H 5.537840 7.720496 2.495071 5.635459 6.796495 41 H 3.975166 4.881316 4.934007 10.780683 4.541430 42 H 6.516885 5.768601 8.253556 14.943452 6.392975 43 H 6.087970 5.234860 7.413552 14.645068 6.117990 44 H 3.279278 3.905402 3.766907 10.645122 4.105478 45 H 2.600898 4.193050 2.688222 8.939092 3.801600 46 H 5.621117 7.058348 2.928417 9.534938 6.702697 47 H 6.657406 7.844356 3.442933 10.479385 7.722572 48 H 5.897773 6.796856 4.135515 11.231563 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891589 2.505241 1.499285 2.477731 17 C 7.059148 4.642810 4.775067 3.904006 4.685372 18 C 6.701570 4.261749 4.243117 3.657463 4.328556 19 C 10.729675 8.843149 8.893762 8.885359 9.193353 20 C 7.539971 5.241855 5.256238 4.914149 5.440377 21 C 8.506249 6.291196 6.504405 6.129364 6.731580 22 C 9.463008 7.367325 7.566656 7.320513 7.834365 23 C 9.560939 7.552865 7.595343 7.511085 7.870375 24 C 8.713063 6.706175 6.560968 6.562508 6.804665 25 C 7.668915 5.507065 5.307313 5.204432 5.503997 26 C 3.275492 2.526999 1.516899 2.515761 3.005636 27 C 3.988713 3.631445 2.524608 3.556886 3.573079 28 C 4.572009 4.768036 3.792937 4.697691 4.577417 29 C 4.599150 5.104595 4.333169 5.071151 5.083535 30 C 3.985558 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682257 4.707017 5.885207 34 H 4.664428 2.621648 1.920091 2.500077 3.033645 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928158 5.584978 5.825533 4.937372 5.690484 37 H 8.663912 6.452968 6.799761 6.301021 7.018445 38 H 10.278346 8.231738 8.528917 8.252388 8.813455 39 H 9.030819 7.163039 6.898082 7.032289 7.137686 40 H 7.144253 5.017030 4.583709 4.572024 4.725220 41 H 4.483904 3.885449 2.719273 3.784178 3.663078 42 H 5.422491 6.151550 5.412470 6.114834 6.040431 43 H 4.452456 5.044189 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709271 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276222 6.743218 27 C 4.831428 7.193721 6.540890 10.560148 7.378070 28 C 6.074135 8.471121 7.884685 11.904877 8.754094 29 C 6.521385 8.909121 8.511749 12.921325 9.526841 30 C 5.825329 8.127924 7.909868 12.698407 9.050876 31 C 4.495994 6.775062 6.558800 11.439569 7.717103 32 H 7.044165 8.467643 7.696365 10.057659 7.993666 33 H 5.482358 7.202597 7.028123 11.452183 8.019001 34 H 2.496701 4.242055 3.231402 7.103544 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724501 2.720693 4.572131 2.154555 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113355 6.283599 9.830543 6.939755 42 H 7.578837 9.968887 9.583964 13.944748 10.595664 43 H 6.468628 8.673088 8.597225 13.567632 9.808977 44 H 3.048887 4.665093 4.601942 9.545446 5.747017 45 H 2.623880 3.921961 3.447463 7.860582 4.309532 46 H 2.745581 4.788902 4.146486 8.476573 5.019923 47 H 2.700007 4.528853 4.396403 9.376461 5.559555 48 H 3.427346 5.715001 5.377458 10.154009 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012762 9.055331 9.014342 7.910076 6.698307 27 C 8.711415 9.628087 9.391616 8.171444 7.077122 28 C 10.088298 11.009967 10.756330 9.517864 8.443368 29 C 10.818249 11.836986 11.712194 10.533803 9.381859 30 C 10.271376 11.383817 11.419650 10.339557 9.106189 31 C 8.914010 10.045505 10.136033 9.105285 7.844630 32 H 8.885802 9.449495 9.195017 8.331471 7.694862 33 H 8.971348 10.023921 10.224404 9.401963 8.275197 34 H 5.160340 6.037527 5.860443 4.727914 3.549579 35 H 6.797827 8.060856 8.379135 7.515107 6.143218 36 H 2.914582 4.237210 5.264648 5.281280 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296112 9.100724 8.731262 7.454521 6.457867 42 H 11.893287 12.903478 12.753144 11.555302 10.422637 43 H 10.977755 12.140526 12.261849 11.232154 9.968877 44 H 6.694119 7.868449 8.214043 7.466097 6.219125 45 H 5.285851 6.338275 6.570768 5.815853 4.650927 46 H 6.373849 7.347610 7.216191 6.057992 4.837735 47 H 6.757794 7.899580 8.039802 7.069632 5.768708 48 H 7.786301 8.873262 8.855649 7.735895 6.465815 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174317 5.768815 6.330407 6.324686 33 H 3.350756 4.241782 4.665118 4.385993 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262396 9.532875 9.935543 9.105918 37 H 8.310906 9.147156 10.505849 11.119999 10.450212 38 H 10.030569 10.650319 12.032886 12.827328 12.325718 39 H 8.136511 8.216124 9.515022 10.625665 10.571220 40 H 5.880867 6.139371 7.486959 8.480747 8.301545 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359574 3.615952 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335168 5.210202 0.000000 35 H 2.797451 7.017051 4.408718 3.506187 0.000000 36 H 7.756708 9.312473 8.044089 5.277440 5.197339 37 H 9.075147 9.309767 9.028951 5.700648 6.818894 38 H 10.973156 10.250777 10.820448 7.063404 8.932381 39 H 9.408853 8.362984 9.784415 4.992158 8.045144 40 H 7.096877 7.194351 7.758612 2.737991 5.590533 41 H 3.357738 5.078006 4.935935 3.150640 4.414765 42 H 3.376615 7.020061 5.159073 6.903257 5.942121 43 H 2.128750 7.008725 3.760245 6.533407 4.522528 44 H 2.962872 5.150192 2.558228 3.528477 2.456104 45 H 4.131931 4.666076 3.717795 2.380893 3.252351 46 H 4.351819 7.433071 6.367175 2.574652 3.053682 47 H 4.501208 8.585471 6.689744 3.864960 2.512793 48 H 3.200030 7.614890 5.754174 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843676 10.146949 7.394904 5.468656 42 H 10.990614 12.198382 13.898501 11.608725 9.502239 43 H 9.597976 11.071205 13.048291 11.517976 9.210527 44 H 5.527587 6.687964 8.667971 8.014722 5.811946 45 H 4.821158 5.458641 7.180070 6.351138 4.310384 46 H 5.805923 6.817175 8.371369 6.278912 3.955884 47 H 5.431205 6.953961 8.829568 7.477545 5.104155 48 H 6.719110 8.079164 9.864365 7.988265 5.618640 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187655 4.649091 4.322116 47 H 4.729278 6.819615 6.074926 4.773343 4.901183 48 H 3.322472 5.107265 4.707026 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677308212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279021937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000016 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2386 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2730 375. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000288 0.000001389 -0.000000077 2 9 0.000001305 0.000001709 0.000000627 3 9 0.000000354 0.000000338 0.000000186 4 8 -0.000000090 -0.000000195 -0.000000056 5 7 0.000001425 -0.000000454 0.000000786 6 7 0.000001210 -0.000000970 0.000000579 7 7 0.000002575 -0.000000632 0.000001154 8 7 -0.000000646 0.000000193 -0.000000413 9 7 -0.000002470 -0.000003318 -0.000001187 10 6 0.000001895 -0.000001179 0.000000851 11 6 0.000002121 -0.000000169 0.000001009 12 6 0.000001017 0.000000295 0.000000459 13 6 0.000000270 0.000000436 0.000000165 14 6 -0.000000093 0.000001119 -0.000000072 15 6 -0.000000774 0.000001332 -0.000000364 16 6 -0.000000209 0.000000788 -0.000000032 17 6 -0.000000730 0.000000711 -0.000000255 18 6 -0.000000794 0.000000124 -0.000000545 19 6 -0.000002108 -0.000002767 -0.000000981 20 6 -0.000001124 -0.000000697 -0.000000504 21 6 -0.000001179 -0.000000906 -0.000000425 22 6 -0.000001477 -0.000001600 -0.000000738 23 6 -0.000001778 -0.000002089 -0.000000799 24 6 -0.000001730 -0.000001870 -0.000000725 25 6 -0.000001355 -0.000001189 -0.000000744 26 6 0.000000588 0.000000728 0.000000313 27 6 0.000000359 0.000000386 0.000000186 28 6 0.000000620 0.000000695 0.000000216 29 6 0.000001071 0.000001286 0.000000523 30 6 0.000001327 0.000001630 0.000000621 31 6 0.000001095 0.000001372 0.000000459 32 1 0.000001968 -0.000001855 0.000000937 33 1 0.000002198 0.000000563 0.000001026 34 1 -0.000000340 -0.000000343 -0.000000166 35 1 0.000000224 0.000001615 0.000000104 36 1 -0.000000711 0.000000750 -0.000000326 37 1 -0.000000969 -0.000000515 -0.000000453 38 1 -0.000001550 -0.000001726 -0.000000740 39 1 -0.000001960 -0.000002243 -0.000000934 40 1 -0.000001389 -0.000001005 -0.000000654 41 1 0.000000002 -0.000000096 0.000000008 42 1 0.000001260 0.000001484 0.000000597 43 1 0.000001698 0.000002113 0.000000793 44 1 0.000001219 0.000000731 0.000000579 45 1 0.000000728 -0.000000131 0.000000330 46 1 -0.000001091 0.000000823 -0.000000514 47 1 -0.000001066 0.000001777 -0.000000509 48 1 -0.000000606 0.000001559 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000040 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= -1.36D-11 DEPred=-4.56D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.88464902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 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=-1.603169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092290 6.695095 2 9 0 -1.721944 11.017712 3.033571 3 9 0 2.311675 9.208269 -0.085588 4 8 0 1.182232 8.320715 4.471590 5 7 0 1.081383 11.279531 4.988727 6 7 0 2.355799 11.068388 5.374959 7 7 0 2.181695 13.006228 4.224081 8 7 0 -0.474764 7.323557 6.509811 9 7 0 3.565063 4.010547 12.040683 10 6 0 2.971523 12.130620 4.894059 11 6 0 0.999575 12.431909 4.301571 12 6 0 0.044969 10.310221 5.235653 13 6 0 0.064274 9.133273 4.230944 14 6 0 -1.252583 8.310142 4.388833 15 6 0 -1.247085 7.079952 3.480822 16 6 0 -1.420930 7.886519 5.817139 17 6 0 -2.169444 7.369965 8.065338 18 6 0 -0.874237 7.027267 7.792967 19 6 0 2.814066 4.523580 11.322370 20 6 0 0.071304 6.388394 8.713538 21 6 0 -0.192560 6.308598 10.084388 22 6 0 0.700489 5.696699 10.942107 23 6 0 1.887084 5.154651 10.438773 24 6 0 2.164385 5.234381 9.071832 25 6 0 1.261878 5.845955 8.221760 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217014 9.191703 1.985633 28 6 0 1.306606 9.651805 0.684945 29 6 0 0.400633 10.547852 0.149010 30 6 0 -0.631536 11.001404 0.958246 31 6 0 -0.717790 10.539231 2.255860 32 1 0 4.028146 12.282155 5.038555 33 1 0 0.071177 12.800427 3.897903 34 1 0 1.026353 7.880754 5.322890 35 1 0 -2.084116 8.960749 4.117928 36 1 0 -2.727436 7.222457 8.973523 37 1 0 -1.096413 6.741416 10.489467 38 1 0 0.491427 5.641136 12.000460 39 1 0 3.081907 4.815700 8.684651 40 1 0 1.469413 5.903000 7.163669 41 1 0 1.944186 8.496020 2.372373 42 1 0 0.507745 10.882997 -0.871666 43 1 0 -1.364382 11.708312 0.598529 44 1 0 -0.909877 10.827900 5.198371 45 1 0 0.190826 9.913835 6.237838 46 1 0 -0.389461 6.452575 3.715213 47 1 0 -2.156672 6.498622 3.621132 48 1 0 -1.184058 7.378483 2.435942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832637 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378420 3.427802 5.617154 3.005361 0.000000 6 N 6.183122 4.702409 5.768844 3.121384 1.348293 7 N 7.488907 4.539814 5.745836 4.797313 2.185601 8 N 2.551585 5.223647 7.403761 2.809681 4.514978 9 N 9.329651 12.576998 13.252688 9.030316 10.427698 10 C 7.350862 5.169972 5.811403 4.230297 2.075077 11 C 6.306633 3.318802 5.600056 4.118760 1.344191 12 C 3.965642 2.910617 5.887942 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753787 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296552 17 C 1.712920 6.230970 9.481423 5.005265 5.942905 18 C 2.538949 6.268501 8.773735 4.115048 5.456185 19 C 8.173508 11.465309 12.342617 8.000893 9.421258 20 C 3.976222 7.543762 9.507658 4.791883 6.230385 21 C 4.690740 8.615613 10.867736 6.119001 7.231795 22 C 6.061744 9.834953 11.684909 6.998938 8.170425 23 C 6.750407 10.111260 11.286021 6.791764 8.238102 24 C 6.282666 9.220144 9.983577 5.626038 7.374854 25 C 4.970314 7.909966 9.023262 4.493835 6.325254 26 C 5.199212 2.365593 3.614185 2.346010 2.877622 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388191 31 C 5.519017 1.357241 4.053578 3.666246 3.354643 32 H 8.264889 6.219511 6.217064 4.910568 3.113062 33 H 6.230816 2.672158 5.813056 4.650955 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120253 10.554789 6.062926 6.844381 37 H 4.413351 8.617910 11.381221 6.625802 7.456233 38 H 6.757349 10.686986 12.732254 8.021299 9.016870 39 H 7.105371 9.668331 9.838953 5.800325 7.709933 40 H 4.910263 7.307718 8.011612 3.629753 5.812747 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964110 5.901738 43 H 7.252868 2.556210 4.497958 5.741225 5.043755 44 H 3.699626 2.319879 6.397016 3.345311 2.052568 45 H 3.617295 3.891601 6.706827 2.576926 2.053897 46 H 4.227863 4.804230 5.416278 2.555832 5.204299 47 H 3.541559 4.577815 6.406878 3.897638 5.934005 48 H 4.647242 3.726992 4.682561 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676383 0.000000 9 N 9.783011 11.997302 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833379 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210066 4.413989 2.959539 9.974461 4.227991 14 C 4.647664 5.820192 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135379 10.288306 6.730760 16 C 4.958174 6.459733 1.300751 8.866555 6.177225 17 C 6.433839 8.090434 2.300817 7.744264 7.690929 18 C 5.710565 7.604186 1.376174 6.844785 7.016961 19 C 8.855293 11.078849 6.466605 1.158954 9.960674 20 C 6.186062 8.270713 2.455428 5.378700 7.481500 21 C 7.164387 9.210783 3.726577 4.819529 8.417058 22 C 7.911273 10.037683 4.865504 3.500823 9.117666 23 C 7.799628 10.017807 5.071412 2.586639 8.976860 24 C 6.909352 9.159836 4.230096 3.503391 8.103293 25 C 6.047706 8.252091 2.851315 4.822609 7.313925 26 C 3.657755 4.167875 4.416632 11.330324 4.285463 27 C 4.038107 4.526793 5.178829 11.552564 4.491600 28 C 5.010363 4.954131 6.520973 12.879332 5.160727 29 C 5.603943 5.081535 7.184859 13.934198 5.624066 30 C 5.332543 4.753869 6.661157 13.758777 5.454153 31 C 4.410866 4.285672 5.338139 12.518359 4.806625 32 H 2.093596 2.144069 6.857732 10.847292 1.077169 33 H 3.225081 2.145468 6.092309 12.480950 3.138945 34 H 3.454149 5.367744 1.993139 8.157959 4.693500 35 H 5.072979 5.879993 3.315346 10.917316 6.017470 36 H 7.319844 8.950351 3.339854 7.701908 8.556297 37 H 7.536487 9.447165 4.069765 5.620790 8.769276 38 H 8.765170 10.843139 5.823339 3.479609 9.938069 39 H 7.111778 9.369728 4.865098 3.484920 8.239467 40 H 5.537725 7.720387 2.495062 5.635458 6.796375 41 H 3.975176 4.881312 4.934002 10.780673 4.541436 42 H 6.516901 5.768610 8.253554 14.943444 6.392992 43 H 6.087983 5.234871 7.413553 14.645064 6.118006 44 H 3.279277 3.905403 3.766912 10.645122 4.105479 45 H 2.600895 4.193050 2.688219 8.939089 3.801599 46 H 5.621116 7.058340 2.928424 9.534947 6.702693 47 H 6.657407 7.844356 3.442935 10.479390 7.722573 48 H 5.897780 6.796856 4.135520 11.231571 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059171 4.642827 4.775074 3.904005 4.685365 18 C 6.701579 4.261758 4.243120 3.657464 4.328554 19 C 10.729662 8.843146 8.893759 8.885360 9.193359 20 C 7.539974 5.241860 5.256240 4.914149 5.440378 21 C 8.506297 6.291235 6.504426 6.129370 6.731574 22 C 9.463046 7.367355 7.566672 7.320518 7.834361 23 C 9.560931 7.552864 7.595342 7.511086 7.870380 24 C 8.713012 6.706142 6.560947 6.562504 6.804679 25 C 7.668864 5.507030 5.307290 5.204427 5.504011 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826905 3.682252 4.707017 5.885202 34 H 4.664421 2.621647 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928186 5.584996 5.825540 4.937371 5.690475 37 H 8.664002 6.453036 6.799800 6.301034 7.018434 38 H 10.278409 8.231785 8.528942 8.252395 8.813447 39 H 9.030732 7.162984 6.898047 7.032281 7.137705 40 H 7.144159 5.016960 4.583662 4.572014 4.725245 41 H 4.483896 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040425 43 H 4.452461 5.044190 4.676144 5.091804 5.453723 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166497 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276217 6.743219 27 C 4.831427 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904870 8.754092 29 C 6.521385 8.909125 8.511750 12.921319 9.526840 30 C 5.825331 8.127931 7.909872 12.698403 9.050878 31 C 4.495997 6.775071 6.558805 11.439566 7.717106 32 H 7.044163 8.467653 7.696362 10.057623 7.993654 33 H 5.482366 7.202626 7.028137 11.452176 8.019009 34 H 2.496699 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821537 2.724494 2.720696 4.572130 2.154555 38 H 6.850716 5.055123 4.635666 2.665218 3.396874 39 H 6.158579 5.872350 4.619221 2.667327 3.396753 40 H 3.755206 4.025701 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830534 6.939751 42 H 7.578837 9.968890 9.583965 13.944741 10.595663 43 H 6.468631 8.673098 8.597230 13.567629 9.808980 44 H 3.048896 4.665118 4.601957 9.545447 5.747027 45 H 2.623882 3.921978 3.447472 7.860579 4.309537 46 H 2.745582 4.788897 4.146487 8.476582 5.019928 47 H 2.700004 4.528837 4.396397 9.376464 5.559552 48 H 3.427346 5.714994 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012781 9.055346 9.014339 7.910054 6.698284 27 C 8.711430 9.628098 9.391611 8.171421 7.077098 28 C 10.088313 11.009978 10.756324 9.517840 8.443345 29 C 10.818266 11.836999 11.712189 10.533781 9.381837 30 C 10.271397 11.383834 11.419648 10.339536 9.106169 31 C 8.914033 10.045523 10.136032 9.105265 7.844609 32 H 8.885841 9.449522 9.194988 8.331388 7.694784 33 H 8.971399 10.023962 10.224402 9.401921 8.275155 34 H 5.160357 6.037540 5.860440 4.727893 3.549553 35 H 6.797833 8.060861 8.379135 7.515101 6.143212 36 H 2.914576 4.237208 5.264653 5.281290 4.286552 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296123 9.100732 8.731255 7.454497 6.457841 42 H 11.893304 12.903491 12.753139 11.555279 10.422615 43 H 10.977778 12.140544 12.261848 11.232135 9.968858 44 H 6.694161 7.868482 8.214047 7.466073 6.219098 45 H 5.285893 6.338308 6.570768 5.815819 4.650887 46 H 6.373844 7.347608 7.216199 6.058011 4.837755 47 H 6.757775 7.899565 8.039804 7.069651 5.768729 48 H 7.786298 8.873261 8.855656 7.735908 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174330 5.768833 6.330428 6.324704 33 H 3.350746 4.241769 4.665105 4.385982 3.517367 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105926 37 H 8.310943 9.147187 10.505879 11.120034 10.450252 38 H 10.030594 10.650340 12.032907 12.827352 12.325746 39 H 8.136474 8.216085 9.514982 10.625627 10.571183 40 H 5.880823 6.139326 7.486916 8.480706 8.301505 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615941 4.721678 5.487563 5.324595 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335161 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756717 9.312486 8.044122 5.277443 5.197338 37 H 9.075188 9.309851 9.029042 5.700679 6.818908 38 H 10.973184 10.250835 10.820512 7.063425 8.932389 39 H 9.408818 8.362854 9.784340 4.992123 8.045134 40 H 7.096837 7.194222 7.758530 2.737933 5.590522 41 H 3.357738 5.078015 4.935922 3.150638 4.414765 42 H 3.376615 7.020084 5.159062 6.903256 5.942123 43 H 2.128750 7.008744 3.760241 6.533407 4.522531 44 H 2.962870 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351813 7.433068 6.367165 2.574656 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512795 48 H 3.200026 7.614897 5.754166 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278096 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294790 4.942074 4.287950 0.000000 40 H 4.757108 4.283379 4.941616 2.468956 0.000000 41 H 8.186646 8.843703 10.146966 7.394863 5.468608 42 H 10.990618 12.198416 13.898525 11.608686 9.502199 43 H 9.597986 11.071247 13.048321 11.517940 9.210489 44 H 5.527614 6.688037 8.668021 8.014676 5.811889 45 H 4.821177 5.458716 7.180121 6.351080 4.310307 46 H 5.805917 6.817164 8.371363 6.278938 3.955919 47 H 5.431187 6.953928 8.829544 7.477577 5.104197 48 H 6.719101 8.079158 9.864361 7.988283 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439960 6.187646 4.649093 4.322117 47 H 4.729274 6.819612 6.074926 4.773346 4.901181 48 H 3.322474 5.107259 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674727008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276440794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000032 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000184 0.000001444 -0.000000148 2 9 0.000001352 0.000001675 0.000000616 3 9 0.000000400 0.000000331 0.000000154 4 8 -0.000000135 -0.000000218 -0.000000022 5 7 0.000001550 -0.000000087 0.000000575 6 7 0.000001480 -0.000001116 0.000000689 7 7 0.000002176 -0.000000689 0.000001062 8 7 -0.000000666 0.000000176 -0.000000181 9 7 -0.000002344 -0.000003373 -0.000001069 10 6 0.000001931 -0.000001398 0.000000995 11 6 0.000001997 0.000000040 0.000000974 12 6 0.000000886 0.000000103 0.000000426 13 6 0.000000412 0.000000491 0.000000135 14 6 -0.000000157 0.000001092 -0.000000045 15 6 -0.000000734 0.000001336 -0.000000351 16 6 -0.000000413 0.000000843 -0.000000297 17 6 -0.000000516 0.000000622 -0.000000307 18 6 -0.000000784 -0.000000004 -0.000000260 19 6 -0.000002113 -0.000002834 -0.000000973 20 6 -0.000001152 -0.000000646 -0.000000539 21 6 -0.000001193 -0.000000848 -0.000000677 22 6 -0.000001523 -0.000001530 -0.000000667 23 6 -0.000001830 -0.000002021 -0.000000885 24 6 -0.000001758 -0.000001879 -0.000000913 25 6 -0.000001485 -0.000001168 -0.000000606 26 6 0.000000586 0.000000767 0.000000248 27 6 0.000000368 0.000000413 0.000000133 28 6 0.000000576 0.000000656 0.000000370 29 6 0.000001086 0.000001301 0.000000483 30 6 0.000001317 0.000001640 0.000000604 31 6 0.000001045 0.000001339 0.000000552 32 1 0.000002018 -0.000001842 0.000000949 33 1 0.000002326 0.000000504 0.000001101 34 1 -0.000000343 -0.000000309 -0.000000158 35 1 0.000000243 0.000001628 0.000000103 36 1 -0.000000677 0.000000740 -0.000000326 37 1 -0.000000938 -0.000000477 -0.000000447 38 1 -0.000001525 -0.000001709 -0.000000699 39 1 -0.000001976 -0.000002274 -0.000000908 40 1 -0.000001399 -0.000001042 -0.000000649 41 1 -0.000000022 -0.000000067 -0.000000023 42 1 0.000001259 0.000001493 0.000000582 43 1 0.000001693 0.000002115 0.000000794 44 1 0.000001214 0.000000716 0.000000563 45 1 0.000000743 -0.000000094 0.000000359 46 1 -0.000001109 0.000000816 -0.000000527 47 1 -0.000001082 0.000001779 -0.000000510 48 1 -0.000000601 0.000001563 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001114 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 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= -5.91D-12 DEPred=-1.60D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.28768578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 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D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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 0.000030 0.000004 NO Predicted change in Energy=-1.175910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092291 6.695090 2 9 0 -1.721947 11.017703 3.033573 3 9 0 2.311687 9.208292 -0.085584 4 8 0 1.182237 8.320713 4.471588 5 7 0 1.081373 11.279532 4.988730 6 7 0 2.355793 11.068393 5.374951 7 7 0 2.181670 13.006241 4.224090 8 7 0 -0.474761 7.323547 6.509806 9 7 0 3.565053 4.010539 12.040688 10 6 0 2.971508 12.130632 4.894055 11 6 0 0.999553 12.431915 4.301585 12 6 0 0.044966 10.310213 5.235655 13 6 0 0.064278 9.133269 4.230942 14 6 0 -1.252577 8.310133 4.388827 15 6 0 -1.247072 7.079943 3.480815 16 6 0 -1.420926 7.886510 5.817132 17 6 0 -2.169439 7.369968 8.065335 18 6 0 -0.874234 7.027265 7.792963 19 6 0 2.814058 4.523574 11.322373 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192535 6.308649 10.084393 22 6 0 0.700511 5.696748 10.942115 23 6 0 1.887079 5.154646 10.438775 24 6 0 2.164357 5.234326 9.071826 25 6 0 1.261854 5.845901 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985634 28 6 0 1.306615 9.651820 0.684948 29 6 0 0.400638 10.547864 0.149014 30 6 0 -0.631535 11.001409 0.958250 31 6 0 -0.717790 10.539230 2.255862 32 1 0 4.028131 12.282172 5.038545 33 1 0 0.071150 12.800431 3.897925 34 1 0 1.026359 7.880750 5.322888 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727429 7.222463 8.973521 37 1 0 -1.096365 6.741511 10.489475 38 1 0 0.491469 5.641225 12.000473 39 1 0 3.081859 4.815604 8.684641 40 1 0 1.469370 5.902908 7.163655 41 1 0 1.944196 8.496031 2.372373 42 1 0 0.507750 10.883015 -0.871660 43 1 0 -1.364383 11.708315 0.598534 44 1 0 -0.909883 10.827886 5.198375 45 1 0 0.190827 9.913826 6.237838 46 1 0 -0.389450 6.452566 3.715211 47 1 0 -2.156660 6.498612 3.621120 48 1 0 -1.184039 7.378475 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378406 3.427797 5.617150 3.005365 0.000000 6 N 6.183114 4.702401 5.768827 3.121384 1.348293 7 N 7.488889 4.539806 5.745835 4.797322 2.185601 8 N 2.551585 5.223644 7.403765 2.809683 4.514980 9 N 9.329650 12.576996 13.252700 9.030320 10.427706 10 C 7.350851 5.169963 5.811389 4.230301 2.075077 11 C 6.306612 3.318797 5.600062 4.118769 1.344191 12 C 3.965629 2.910616 5.887940 2.415635 1.440378 13 C 3.993355 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753794 3.991426 5.469355 2.902186 5.033091 16 C 1.732903 4.200379 7.107853 2.962344 4.296551 17 C 1.712920 6.230959 9.481425 5.005264 5.942892 18 C 2.538949 6.268493 8.773738 4.115047 5.456180 19 C 8.173506 11.465307 12.342628 8.000898 9.421264 20 C 3.976221 7.543755 9.507664 4.791884 6.230382 21 C 4.690739 8.615588 10.867728 6.118986 7.231757 22 C 6.061743 9.834933 11.684905 6.998927 8.170394 23 C 6.750405 10.111257 11.286030 6.791767 8.238106 24 C 6.282664 9.220157 9.983601 5.626059 7.374893 25 C 4.970312 7.909980 9.023284 4.493858 6.325294 26 C 5.199207 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606812 29 C 7.731749 3.612035 2.345549 4.925012 4.941820 30 C 6.820814 2.344404 3.601030 4.776970 4.388185 31 C 5.519009 1.357241 4.053578 3.666246 3.354638 32 H 8.264881 6.219501 6.217043 4.910571 3.113061 33 H 6.230790 2.672157 5.813073 4.650965 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120241 10.554791 6.062924 6.844366 37 H 4.413351 8.617867 11.381200 6.625773 7.456164 38 H 6.757349 10.686955 12.732241 8.021280 9.016820 39 H 7.105368 9.668358 9.838990 5.800359 7.709998 40 H 4.910260 7.307749 8.011650 3.629801 5.812824 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901732 43 H 7.252859 2.556210 4.497958 5.741225 5.043748 44 H 3.699605 2.319880 6.397017 3.345311 2.052568 45 H 3.617285 3.891601 6.706825 2.576925 2.053897 46 H 4.227868 4.804232 5.416291 2.555832 5.204303 47 H 3.541572 4.577813 6.406883 3.897638 5.934005 48 H 4.647249 3.726996 4.682564 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676387 0.000000 9 N 9.783029 11.997317 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833400 0.000000 11 C 2.202430 1.316532 5.757193 11.721565 2.080961 12 C 2.436013 3.585712 3.288428 9.918941 3.463417 13 C 3.210063 4.413991 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698782 6.886925 3.135377 10.288305 6.730759 16 C 4.958176 6.459731 1.300751 8.866555 6.177226 17 C 6.433835 8.090419 2.300817 7.744262 7.690921 18 C 5.710566 7.604180 1.376174 6.844784 7.016962 19 C 8.855309 11.078862 6.466606 1.158954 9.960693 20 C 6.186068 8.270712 2.455428 5.378699 7.481505 21 C 7.164355 9.210741 3.726573 4.819529 8.417022 22 C 7.911248 10.037649 4.865502 3.500823 9.117638 23 C 7.799641 10.017816 5.071412 2.586640 8.976875 24 C 6.909404 9.159886 4.230099 3.503391 8.103351 25 C 6.047759 8.252141 2.851320 4.822609 7.313981 26 C 3.657745 4.167874 4.416633 11.330328 4.285455 27 C 4.038094 4.526794 5.178832 11.552572 4.491591 28 C 5.010347 4.954129 6.520976 12.879341 5.160713 29 C 5.603927 5.081529 7.184860 13.934204 5.624050 30 C 5.332529 4.753860 6.661157 13.758780 5.454138 31 C 4.410855 4.285666 5.338138 12.518361 4.806614 32 H 2.093596 2.144069 6.857741 10.847320 1.077169 33 H 3.225082 2.145468 6.092307 12.480951 3.138945 34 H 3.454152 5.367751 1.993141 8.157962 4.693506 35 H 5.072977 5.879989 3.315347 10.917316 6.017467 36 H 7.319838 8.950332 3.339854 7.701902 8.556287 37 H 7.536422 9.447084 4.069757 5.620791 8.769204 38 H 8.765124 10.843080 5.823335 3.479609 9.938017 39 H 7.111862 9.369813 4.865103 3.484919 8.239560 40 H 5.537819 7.720476 2.495071 5.635459 6.796473 41 H 3.975165 4.881317 4.934007 10.780684 4.541429 42 H 6.516884 5.768602 8.253556 14.943452 6.392974 43 H 6.087969 5.234860 7.413552 14.645067 6.117990 44 H 3.279278 3.905402 3.766906 10.645117 4.105478 45 H 2.600898 4.193049 2.688220 8.939087 3.801600 46 H 5.621116 7.058347 2.928421 9.534944 6.702696 47 H 6.657406 7.844356 3.442936 10.479391 7.722572 48 H 5.897772 6.796856 4.135518 11.231568 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642814 4.775069 3.904006 4.685371 18 C 6.701571 4.261749 4.243118 3.657464 4.328557 19 C 10.729668 8.843145 8.893761 8.885360 9.193358 20 C 7.539969 5.241854 5.256238 4.914149 5.440379 21 C 8.506253 6.291200 6.504408 6.129365 6.731581 22 C 9.463010 7.367326 7.566658 7.320514 7.834367 23 C 9.560934 7.552861 7.595342 7.511086 7.870379 24 C 8.713051 6.706166 6.560964 6.562508 6.804671 25 C 7.668904 5.507057 5.307309 5.204432 5.504003 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988714 3.631445 2.524608 3.556886 3.573079 28 C 4.572010 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639662 7.570831 33 H 1.077347 2.826904 3.682258 4.707018 5.885208 34 H 4.664427 2.621647 1.920090 2.500078 3.033646 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584982 5.825535 4.937372 5.690482 37 H 8.663923 6.452976 6.799767 6.301023 7.018444 38 H 10.278351 8.231743 8.528920 8.252389 8.813456 39 H 9.030802 7.163027 6.898076 7.032289 7.137694 40 H 7.144236 5.017016 4.583701 4.572024 4.725228 41 H 4.483904 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743218 27 C 4.831428 7.193722 6.540891 10.560149 7.378071 28 C 6.074135 8.471122 7.884685 11.904878 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909869 12.698406 9.050876 31 C 4.495995 6.775064 6.558800 11.439567 7.717103 32 H 7.044165 8.467648 7.696366 10.057650 7.993664 33 H 5.482359 7.202602 7.028123 11.452176 8.018999 34 H 2.496701 4.242056 3.231402 7.103544 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724499 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283599 9.830544 6.939756 42 H 7.578837 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673090 8.597225 13.567631 9.808977 44 H 3.048888 4.665098 4.601943 9.545441 5.747016 45 H 2.623881 3.921966 3.447464 7.860577 4.309530 46 H 2.745581 4.788901 4.146488 8.476579 5.019927 47 H 2.700007 4.528849 4.396404 9.376466 5.559558 48 H 3.427346 5.714999 5.377459 10.154014 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012765 9.055333 9.014341 7.910072 6.698304 27 C 8.711418 9.628090 9.391617 8.171442 7.077120 28 C 10.088301 11.009970 10.756330 9.517862 8.443366 29 C 10.818251 11.836988 11.712194 10.533801 9.381857 30 C 10.271378 11.383819 11.419649 10.339553 9.106186 31 C 8.914012 10.045507 10.136032 9.105281 7.844626 32 H 8.885808 9.449498 9.195010 8.331455 7.694847 33 H 8.971352 10.023922 10.224399 9.401952 8.275188 34 H 5.160343 6.037530 5.860442 4.727911 3.549575 35 H 6.797827 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296115 9.100727 8.731263 7.454520 6.457864 42 H 11.893289 12.903480 12.753144 11.555299 10.422635 43 H 10.977757 12.140527 12.261848 11.232151 9.968874 44 H 6.694122 7.868450 8.214039 7.466090 6.219117 45 H 5.285855 6.338277 6.570764 5.815843 4.650917 46 H 6.373851 7.347614 7.216197 6.058000 4.837743 47 H 6.757794 7.899581 8.039807 7.069640 5.768716 48 H 7.786302 8.873264 8.855654 7.735901 6.465820 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174316 5.768814 6.330406 6.324686 33 H 3.350757 4.241784 4.665120 4.385995 3.517377 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235578 8.262397 9.532876 9.935544 9.105920 37 H 8.310910 9.147161 10.505853 11.120003 10.450217 38 H 10.030572 10.650323 12.032890 12.827332 12.325721 39 H 8.136505 8.216120 9.515017 10.625661 10.571215 40 H 5.880861 6.139366 7.486954 8.480743 8.301539 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615951 4.721689 5.487573 5.324603 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417716 5.335166 5.210201 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756710 9.312480 8.044094 5.277442 5.197338 37 H 9.075151 9.309781 9.028960 5.700653 6.818895 38 H 10.973158 10.250785 10.820452 7.063408 8.932381 39 H 9.408848 8.362959 9.784399 4.992152 8.045143 40 H 7.096871 7.194328 7.758597 2.737982 5.590533 41 H 3.357738 5.078005 4.935937 3.150640 4.414765 42 H 3.376615 7.020060 5.159075 6.903258 5.942121 43 H 2.128750 7.008724 3.760247 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380892 3.252351 46 H 4.351818 7.433070 6.367175 2.574655 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512794 48 H 3.200029 7.614890 5.754175 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843682 10.146953 7.394900 5.468650 42 H 10.990615 12.198386 13.898505 11.608720 9.502235 43 H 9.597977 11.071209 13.048294 11.517970 9.210522 44 H 5.527593 6.687972 8.667974 8.014711 5.811934 45 H 4.821164 5.458650 7.180074 6.351124 4.310368 46 H 5.805921 6.817175 8.371372 6.278922 3.955895 47 H 5.431201 6.953958 8.829567 7.477555 5.104166 48 H 6.719108 8.079164 9.864367 7.988272 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380068 6.439971 6.187653 4.649091 4.322117 47 H 4.729278 6.819614 6.074926 4.773343 4.901184 48 H 3.322473 5.107264 4.707025 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677050279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278764018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000032 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2409 1385. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000274 0.000001367 -0.000000062 2 9 0.000001296 0.000001713 0.000000628 3 9 0.000000341 0.000000342 0.000000195 4 8 -0.000000081 -0.000000194 -0.000000072 5 7 0.000001368 -0.000000501 0.000000835 6 7 0.000001194 -0.000000967 0.000000567 7 7 0.000002628 -0.000000649 0.000001196 8 7 -0.000000609 0.000000172 -0.000000447 9 7 -0.000002471 -0.000003326 -0.000001189 10 6 0.000001894 -0.000001098 0.000000804 11 6 0.000002141 -0.000000194 0.000000975 12 6 0.000001022 0.000000330 0.000000460 13 6 0.000000243 0.000000415 0.000000175 14 6 -0.000000071 0.000001126 -0.000000074 15 6 -0.000000787 0.000001335 -0.000000368 16 6 -0.000000238 0.000000830 -0.000000023 17 6 -0.000000753 0.000000739 -0.000000258 18 6 -0.000000808 0.000000126 -0.000000518 19 6 -0.000002114 -0.000002747 -0.000000989 20 6 -0.000001114 -0.000000711 -0.000000502 21 6 -0.000001181 -0.000000900 -0.000000427 22 6 -0.000001502 -0.000001593 -0.000000742 23 6 -0.000001760 -0.000002107 -0.000000782 24 6 -0.000001730 -0.000001860 -0.000000738 25 6 -0.000001365 -0.000001184 -0.000000749 26 6 0.000000587 0.000000721 0.000000314 27 6 0.000000348 0.000000386 0.000000204 28 6 0.000000634 0.000000703 0.000000182 29 6 0.000001073 0.000001280 0.000000531 30 6 0.000001324 0.000001628 0.000000631 31 6 0.000001110 0.000001373 0.000000448 32 1 0.000001956 -0.000001864 0.000000938 33 1 0.000002196 0.000000564 0.000001025 34 1 -0.000000339 -0.000000352 -0.000000168 35 1 0.000000226 0.000001605 0.000000109 36 1 -0.000000707 0.000000747 -0.000000337 37 1 -0.000000963 -0.000000521 -0.000000451 38 1 -0.000001550 -0.000001728 -0.000000735 39 1 -0.000001952 -0.000002248 -0.000000937 40 1 -0.000001384 -0.000001007 -0.000000655 41 1 0.000000006 -0.000000100 0.000000017 42 1 0.000001261 0.000001483 0.000000597 43 1 0.000001696 0.000002114 0.000000792 44 1 0.000001227 0.000000736 0.000000584 45 1 0.000000724 -0.000000142 0.000000334 46 1 -0.000001083 0.000000821 -0.000000511 47 1 -0.000001059 0.000001781 -0.000000509 48 1 -0.000000602 0.000001555 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 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= 0.00D+00 DEPred=-1.18D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.37880986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71942 -0.00000 0.00000 -0.00001 -0.00001 0.71941 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 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0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.785423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092289 6.695096 2 9 0 -1.721943 11.017714 3.033571 3 9 0 2.311672 9.208265 -0.085589 4 8 0 1.182231 8.320716 4.471590 5 7 0 1.081385 11.279531 4.988726 6 7 0 2.355800 11.068387 5.374961 7 7 0 2.181702 13.006225 4.224078 8 7 0 -0.474764 7.323559 6.509813 9 7 0 3.565065 4.010549 12.040682 10 6 0 2.971527 12.130616 4.894059 11 6 0 0.999580 12.431908 4.301568 12 6 0 0.044970 10.310223 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252584 8.310144 4.388834 15 6 0 -1.247087 7.079954 3.480823 16 6 0 -1.420930 7.886522 5.817140 17 6 0 -2.169445 7.369964 8.065338 18 6 0 -0.874238 7.027268 7.792967 19 6 0 2.814068 4.523582 11.322369 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192566 6.308586 10.084387 22 6 0 0.700483 5.696687 10.942106 23 6 0 1.887085 5.154652 10.438773 24 6 0 2.164392 5.234395 9.071834 25 6 0 1.261884 5.845967 8.221762 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217012 9.191701 1.985633 28 6 0 1.306604 9.651802 0.684945 29 6 0 0.400632 10.547849 0.149009 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028150 12.282150 5.038557 33 1 0 0.071184 12.800426 3.897898 34 1 0 1.026352 7.880755 5.322891 35 1 0 -2.084117 8.960752 4.117929 36 1 0 -2.727437 7.222455 8.973523 37 1 0 -1.096425 6.741394 10.489465 38 1 0 0.491417 5.641114 12.000456 39 1 0 3.081918 4.815724 8.684654 40 1 0 1.469424 5.903022 7.163673 41 1 0 1.944183 8.496017 2.372373 42 1 0 0.507743 10.882994 -0.871668 43 1 0 -1.364382 11.708312 0.598527 44 1 0 -0.909875 10.827903 5.198370 45 1 0 0.190826 9.913838 6.237838 46 1 0 -0.389464 6.452576 3.715213 47 1 0 -2.156675 6.498624 3.621135 48 1 0 -1.184061 7.378484 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378424 3.427803 5.617155 3.005360 0.000000 6 N 6.183123 4.702411 5.768847 3.121384 1.348293 7 N 7.488911 4.539816 5.745835 4.797312 2.185601 8 N 2.551585 5.223647 7.403760 2.809681 4.514977 9 N 9.329652 12.576998 13.252686 9.030315 10.427696 10 C 7.350865 5.169975 5.811406 4.230296 2.075077 11 C 6.306637 3.318803 5.600054 4.118758 1.344191 12 C 3.965646 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753785 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230973 9.481422 5.005266 5.942908 18 C 2.538949 6.268502 8.773734 4.115048 5.456187 19 C 8.173508 11.465310 12.342615 8.000893 9.421256 20 C 3.976222 7.543763 9.507658 4.791883 6.230385 21 C 4.690740 8.615618 10.867738 6.119004 7.231804 22 C 6.061744 9.834958 11.684911 6.998941 8.170432 23 C 6.750407 10.111261 11.286019 6.791763 8.238101 24 C 6.282666 9.220141 9.983572 5.626034 7.374845 25 C 4.970314 7.909963 9.023257 4.493830 6.325244 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015712 4.606817 29 C 7.731754 3.612035 2.345548 4.925011 4.941827 30 C 6.820823 2.344404 3.601030 4.776969 4.388193 31 C 5.519019 1.357241 4.053578 3.666246 3.354645 32 H 8.264891 6.219513 6.217068 4.910567 3.113062 33 H 6.230822 2.672158 5.813052 4.650952 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444969 7.120255 10.554789 6.062927 6.844384 37 H 4.413351 8.617920 11.381227 6.625809 7.456250 38 H 6.757349 10.686993 12.732257 8.021304 9.016882 39 H 7.105371 9.668325 9.838945 5.800317 7.709917 40 H 4.910264 7.307711 8.011604 3.629742 5.812729 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901739 43 H 7.252870 2.556210 4.497958 5.741225 5.043756 44 H 3.699631 2.319878 6.397016 3.345311 2.052568 45 H 3.617297 3.891600 6.706828 2.576927 2.053897 46 H 4.227861 4.804229 5.416276 2.555832 5.204299 47 H 3.541556 4.577815 6.406877 3.897639 5.934005 48 H 4.647240 3.726992 4.682561 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783008 11.997299 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833375 0.000000 11 C 2.202429 1.316532 5.757192 11.721556 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210067 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820192 2.465138 10.012345 5.717899 15 C 5.698785 6.886923 3.135379 10.288306 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177225 17 C 6.433841 8.090438 2.300817 7.744265 7.690931 18 C 5.710564 7.604187 1.376174 6.844785 7.016961 19 C 8.855289 11.078847 6.466606 1.158954 9.960670 20 C 6.186061 8.270713 2.455428 5.378700 7.481499 21 C 7.164395 9.210793 3.726578 4.819529 8.417067 22 C 7.911279 10.037691 4.865505 3.500823 9.117673 23 C 7.799625 10.017805 5.071412 2.586639 8.976856 24 C 6.909339 9.159824 4.230095 3.503391 8.103280 25 C 6.047693 8.252080 2.851314 4.822609 7.313911 26 C 3.657757 4.167875 4.416632 11.330324 4.285464 27 C 4.038109 4.526793 5.178828 11.552563 4.491602 28 C 5.010367 4.954131 6.520972 12.879331 5.160730 29 C 5.603947 5.081537 7.184858 13.934197 5.624070 30 C 5.332546 4.753871 6.661157 13.758776 5.454157 31 C 4.410869 4.285674 5.338139 12.518359 4.806628 32 H 2.093596 2.144069 6.857730 10.847285 1.077169 33 H 3.225081 2.145468 6.092309 12.480949 3.138945 34 H 3.454148 5.367743 1.993138 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917316 6.017471 36 H 7.319846 8.950355 3.339854 7.701909 8.556300 37 H 7.536503 9.447184 4.069767 5.620790 8.769294 38 H 8.765181 10.843153 5.823341 3.479609 9.938082 39 H 7.111758 9.369708 4.865096 3.484920 8.239445 40 H 5.537702 7.720365 2.495060 5.635458 6.796351 41 H 3.975178 4.881311 4.934002 10.780672 4.541436 42 H 6.516905 5.768611 8.253553 14.943443 6.392996 43 H 6.087986 5.234874 7.413553 14.645064 6.118010 44 H 3.279277 3.905404 3.766913 10.645124 4.105479 45 H 2.600895 4.193050 2.688219 8.939089 3.801598 46 H 5.621116 7.058339 2.928425 9.534948 6.702692 47 H 6.657407 7.844356 3.442935 10.479390 7.722573 48 H 5.897781 6.796856 4.135521 11.231572 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642831 4.775075 3.904005 4.685363 18 C 6.701582 4.261760 4.243121 3.657464 4.328554 19 C 10.729661 8.843146 8.893758 8.885360 9.193360 20 C 7.539975 5.241862 5.256240 4.914149 5.440378 21 C 8.506307 6.291243 6.504431 6.129371 6.731573 22 C 9.463054 7.367361 7.566676 7.320519 7.834360 23 C 9.560931 7.552864 7.595342 7.511086 7.870380 24 C 8.713002 6.706136 6.560943 6.562503 6.804681 25 C 7.668855 5.507023 5.307286 5.204426 5.504013 26 C 3.275488 2.527000 1.516899 2.515761 3.005632 27 C 3.988705 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682251 4.707017 5.885201 34 H 4.664419 2.621647 1.920090 2.500077 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928191 5.585000 5.825541 4.937371 5.690474 37 H 8.664020 6.453050 6.799808 6.301036 7.018431 38 H 10.278423 8.231796 8.528948 8.252397 8.813445 39 H 9.030716 7.162973 6.898040 7.032279 7.137708 40 H 7.144140 5.016946 4.583653 4.572012 4.725249 41 H 4.483894 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452462 5.044190 4.676144 5.091803 5.453722 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166495 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496354 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727611 10.276217 6.743219 27 C 4.831426 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921318 9.526840 30 C 5.825332 8.127932 7.909873 12.698402 9.050878 31 C 4.495998 6.775072 6.558806 11.439566 7.717106 32 H 7.044162 8.467654 7.696361 10.057618 7.993652 33 H 5.482368 7.202632 7.028140 11.452176 8.019011 34 H 2.496699 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724493 2.720696 4.572130 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583965 13.944740 10.595663 43 H 6.468632 8.673099 8.597231 13.567629 9.808981 44 H 3.048898 4.665123 4.601960 9.545449 5.747030 45 H 2.623882 3.921981 3.447474 7.860580 4.309539 46 H 2.745582 4.788895 4.146487 8.476583 5.019928 47 H 2.700003 4.528834 4.396396 9.376465 5.559551 48 H 3.427346 5.714993 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055349 9.014339 7.910050 6.698280 27 C 8.711433 9.628101 9.391610 8.171416 7.077093 28 C 10.088316 11.009981 10.756323 9.517836 8.443340 29 C 10.818270 11.837002 11.712189 10.533777 9.381833 30 C 10.271401 11.383838 11.419648 10.339532 9.106165 31 C 8.914037 10.045527 10.136032 9.105261 7.844605 32 H 8.885849 9.449528 9.194984 8.331373 7.694769 33 H 8.971410 10.023971 10.224403 9.401913 8.275148 34 H 5.160360 6.037542 5.860439 4.727889 3.549548 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264654 5.281292 4.286554 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731254 7.454492 6.457836 42 H 11.893307 12.903494 12.753139 11.555275 10.422611 43 H 10.977782 12.140548 12.261848 11.232131 9.968854 44 H 6.694171 7.868490 8.214049 7.466069 6.219093 45 H 5.285903 6.338316 6.570769 5.815813 4.650880 46 H 6.373843 7.347607 7.216200 6.058014 4.837758 47 H 6.757771 7.899562 8.039804 7.069655 5.768733 48 H 7.786297 8.873260 8.855656 7.735910 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174628 5.174332 5.768837 6.330432 6.324709 33 H 3.350743 4.241766 4.665101 4.385979 3.517365 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105928 37 H 8.310950 9.147193 10.505886 11.120041 10.450260 38 H 10.030599 10.650345 12.032911 12.827358 12.325752 39 H 8.136467 8.216078 9.514975 10.625620 10.571176 40 H 5.880814 6.139317 7.486907 8.480698 8.301497 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615940 4.721676 5.487561 5.324594 47 H 3.997809 4.616199 5.527933 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771059 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335159 5.210194 0.000000 35 H 2.797454 7.017054 4.408723 3.506186 0.000000 36 H 7.756719 9.312488 8.044129 5.277443 5.197338 37 H 9.075196 9.309868 9.029061 5.700685 6.818911 38 H 10.973190 10.250848 10.820527 7.063429 8.932390 39 H 9.408811 8.362828 9.784326 4.992116 8.045132 40 H 7.096829 7.194197 7.758514 2.737922 5.590520 41 H 3.357738 5.078017 4.935918 3.150638 4.414765 42 H 3.376615 7.020090 5.159059 6.903256 5.942123 43 H 2.128750 7.008748 3.760240 6.533407 4.522532 44 H 2.962869 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252345 46 H 4.351811 7.433067 6.367164 2.574656 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512795 48 H 3.200025 7.614899 5.754164 3.670513 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278092 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843708 10.146969 7.394855 5.468599 42 H 10.990619 12.198423 13.898530 11.608679 9.502191 43 H 9.597988 11.071256 13.048328 11.517933 9.210482 44 H 5.527619 6.688052 8.668032 8.014668 5.811879 45 H 4.821180 5.458731 7.180132 6.351070 4.310293 46 H 5.805915 6.817161 8.371360 6.278943 3.955925 47 H 5.431184 6.953921 8.829538 7.477583 5.104205 48 H 6.719099 8.079156 9.864360 7.988285 5.618665 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380057 6.439958 6.187645 4.649093 4.322117 47 H 4.729273 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107257 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674155908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275869703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000040 -0.000009 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2008 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2730 375. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000180 0.000001450 -0.000000163 2 9 0.000001359 0.000001675 0.000000610 3 9 0.000000407 0.000000330 0.000000149 4 8 -0.000000138 -0.000000211 -0.000000021 5 7 0.000001591 -0.000000042 0.000000528 6 7 0.000001509 -0.000001140 0.000000720 7 7 0.000002115 -0.000000702 0.000001033 8 7 -0.000000670 0.000000168 -0.000000142 9 7 -0.000002331 -0.000003377 -0.000001055 10 6 0.000001926 -0.000001429 0.000001014 11 6 0.000001980 0.000000089 0.000000993 12 6 0.000000873 0.000000075 0.000000419 13 6 0.000000425 0.000000489 0.000000126 14 6 -0.000000160 0.000001095 -0.000000037 15 6 -0.000000736 0.000001332 -0.000000350 16 6 -0.000000448 0.000000837 -0.000000313 17 6 -0.000000482 0.000000609 -0.000000329 18 6 -0.000000781 -0.000000014 -0.000000235 19 6 -0.000002125 -0.000002832 -0.000000985 20 6 -0.000001161 -0.000000632 -0.000000551 21 6 -0.000001185 -0.000000850 -0.000000691 22 6 -0.000001510 -0.000001529 -0.000000665 23 6 -0.000001844 -0.000002008 -0.000000906 24 6 -0.000001763 -0.000001886 -0.000000911 25 6 -0.000001483 -0.000001176 -0.000000584 26 6 0.000000595 0.000000771 0.000000238 27 6 0.000000377 0.000000413 0.000000122 28 6 0.000000571 0.000000646 0.000000400 29 6 0.000001087 0.000001307 0.000000476 30 6 0.000001316 0.000001644 0.000000599 31 6 0.000001025 0.000001343 0.000000562 32 1 0.000002032 -0.000001840 0.000000950 33 1 0.000002343 0.000000497 0.000001113 34 1 -0.000000342 -0.000000309 -0.000000149 35 1 0.000000243 0.000001630 0.000000101 36 1 -0.000000677 0.000000741 -0.000000319 37 1 -0.000000939 -0.000000471 -0.000000445 38 1 -0.000001521 -0.000001706 -0.000000702 39 1 -0.000001987 -0.000002273 -0.000000902 40 1 -0.000001400 -0.000001046 -0.000000652 41 1 -0.000000029 -0.000000062 -0.000000029 42 1 0.000001258 0.000001495 0.000000579 43 1 0.000001694 0.000002114 0.000000795 44 1 0.000001209 0.000000712 0.000000561 45 1 0.000000748 -0.000000089 0.000000363 46 1 -0.000001109 0.000000816 -0.000000527 47 1 -0.000001084 0.000001778 -0.000000510 48 1 -0.000000601 0.000001566 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001115 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 0.000000048 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -2.32D-11 DEPred=-1.79D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.74470794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -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 0.000038 0.000004 NO Predicted change in Energy=-1.937171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092287 6.695089 2 9 0 -1.721946 11.017703 3.033575 3 9 0 2.311687 9.208294 -0.085585 4 8 0 1.182237 8.320711 4.471587 5 7 0 1.081374 11.279530 4.988730 6 7 0 2.355794 11.068390 5.374948 7 7 0 2.181669 13.006241 4.224092 8 7 0 -0.474761 7.323546 6.509805 9 7 0 3.565054 4.010544 12.040691 10 6 0 2.971508 12.130630 4.894053 11 6 0 0.999553 12.431915 4.301588 12 6 0 0.044968 10.310211 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247073 7.079943 3.480814 16 6 0 -1.420927 7.886509 5.817131 17 6 0 -2.169440 7.369965 8.065334 18 6 0 -0.874234 7.027263 7.792962 19 6 0 2.814059 4.523577 11.322375 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192534 6.308651 10.084393 22 6 0 0.700511 5.696751 10.942116 23 6 0 1.887080 5.154648 10.438776 24 6 0 2.164357 5.234326 9.071827 25 6 0 1.261853 5.845900 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985633 28 6 0 1.306615 9.651822 0.684948 29 6 0 0.400639 10.547867 0.149015 30 6 0 -0.631535 11.001411 0.958252 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028132 12.282170 5.038541 33 1 0 0.071149 12.800432 3.897931 34 1 0 1.026359 7.880749 5.322887 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727430 7.222459 8.973520 37 1 0 -1.096365 6.741515 10.489475 38 1 0 0.491470 5.641231 12.000474 39 1 0 3.081858 4.815603 8.684642 40 1 0 1.469369 5.902905 7.163655 41 1 0 1.944196 8.496030 2.372371 42 1 0 0.507751 10.883018 -0.871659 43 1 0 -1.364382 11.708317 0.598537 44 1 0 -0.909882 10.827884 5.198377 45 1 0 0.190829 9.913824 6.237838 46 1 0 -0.389451 6.452566 3.715209 47 1 0 -2.156661 6.498612 3.621118 48 1 0 -1.184040 7.378475 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378408 3.427796 5.617149 3.005366 0.000000 6 N 6.183117 4.702400 5.768824 3.121384 1.348293 7 N 7.488890 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403766 2.809683 4.514980 9 N 9.329650 12.576994 13.252702 9.030320 10.427702 10 C 7.350853 5.169961 5.811386 4.230302 2.075077 11 C 6.306613 3.318796 5.600064 4.118771 1.344191 12 C 3.965631 2.910616 5.887940 2.415635 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753793 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962344 4.296551 17 C 1.712921 6.230958 9.481426 5.005265 5.942893 18 C 2.538949 6.268492 8.773739 4.115048 5.456179 19 C 8.173506 11.465305 12.342630 8.000898 9.421261 20 C 3.976221 7.543754 9.507665 4.791885 6.230381 21 C 4.690739 8.615585 10.867728 6.118985 7.231754 22 C 6.061743 9.834930 11.684905 6.998926 8.170391 23 C 6.750405 10.111255 11.286031 6.791767 8.238103 24 C 6.282664 9.220157 9.983603 5.626059 7.374892 25 C 4.970311 7.909980 9.023286 4.493859 6.325294 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820815 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264883 6.219498 6.217038 4.910571 3.113061 33 H 6.230789 2.672157 5.813077 4.650967 2.126861 34 H 4.165292 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120240 10.554792 6.062925 6.844367 37 H 4.413350 8.617864 11.381200 6.625772 7.456160 38 H 6.757349 10.686952 12.732241 8.021279 9.016816 39 H 7.105368 9.668357 9.838993 5.800360 7.709997 40 H 4.910260 7.307750 8.011653 3.629802 5.812825 41 H 6.505546 4.498513 2.585328 2.240095 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556210 4.497958 5.741225 5.043746 44 H 3.699606 2.319880 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706824 2.576925 2.053898 46 H 4.227867 4.804233 5.416292 2.555832 5.204303 47 H 3.541571 4.577812 6.406884 3.897638 5.934004 48 H 4.647249 3.726996 4.682564 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676386 0.000000 9 N 9.783027 11.997314 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833398 0.000000 11 C 2.202430 1.316532 5.757192 11.721561 2.080961 12 C 2.436013 3.585712 3.288426 9.918938 3.463417 13 C 3.210062 4.413991 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135378 10.288307 6.730759 16 C 4.958177 6.459731 1.300751 8.866555 6.177226 17 C 6.433837 8.090420 2.300817 7.744262 7.690923 18 C 5.710567 7.604180 1.376174 6.844784 7.016962 19 C 8.855307 11.078860 6.466606 1.158954 9.960691 20 C 6.186068 8.270711 2.455428 5.378699 7.481505 21 C 7.164354 9.210738 3.726573 4.819529 8.417021 22 C 7.911247 10.037645 4.865501 3.500823 9.117636 23 C 7.799640 10.017814 5.071412 2.586640 8.976873 24 C 6.909404 9.159885 4.230099 3.503391 8.103351 25 C 6.047760 8.252141 2.851320 4.822609 7.313982 26 C 3.657742 4.167874 4.416633 11.330328 4.285453 27 C 4.038091 4.526795 5.178832 11.552573 4.491588 28 C 5.010344 4.954128 6.520976 12.879342 5.160710 29 C 5.603923 5.081528 7.184861 13.934205 5.624046 30 C 5.332526 4.753858 6.661157 13.758780 5.454135 31 C 4.410852 4.285665 5.338138 12.518360 4.806612 32 H 2.093596 2.144069 6.857741 10.847319 1.077169 33 H 3.225082 2.145468 6.092305 12.480946 3.138945 34 H 3.454152 5.367752 1.993142 8.157962 4.693506 35 H 5.072977 5.879988 3.315347 10.917316 6.017467 36 H 7.319841 8.950333 3.339854 7.701902 8.556290 37 H 7.536420 9.447080 4.069757 5.620791 8.769202 38 H 8.765122 10.843075 5.823335 3.479609 9.938014 39 H 7.111862 9.369813 4.865104 3.484919 8.239561 40 H 5.537820 7.720478 2.495071 5.635459 6.796475 41 H 3.975163 4.881318 4.934008 10.780685 4.541428 42 H 6.516880 5.768600 8.253556 14.943452 6.392970 43 H 6.087966 5.234858 7.413551 14.645065 6.117987 44 H 3.279278 3.905401 3.766903 10.645113 4.105478 45 H 2.600899 4.193049 2.688218 8.939083 3.801600 46 H 5.621116 7.058348 2.928422 9.534948 6.702696 47 H 6.657405 7.844356 3.442937 10.479395 7.722572 48 H 5.897771 6.796856 4.135518 11.231571 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059152 4.642814 4.775070 3.904006 4.685371 18 C 6.701569 4.261748 4.243118 3.657464 4.328557 19 C 10.729664 8.843142 8.893760 8.885360 9.193361 20 C 7.539967 5.241852 5.256238 4.914149 5.440381 21 C 8.506249 6.291197 6.504407 6.129364 6.731583 22 C 9.463006 7.367323 7.566657 7.320514 7.834369 23 C 9.560931 7.552858 7.595342 7.511086 7.870381 24 C 8.713050 6.706164 6.560964 6.562509 6.804674 25 C 7.668904 5.507055 5.307310 5.204433 5.504005 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599152 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584983 5.825536 4.937372 5.690482 37 H 8.663918 6.452972 6.799765 6.301022 7.018445 38 H 10.278346 8.231739 8.528918 8.252389 8.813458 39 H 9.030801 7.163026 6.898076 7.032290 7.137696 40 H 7.144237 5.017016 4.583702 4.572025 4.725230 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452457 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803506 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685834 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378071 28 C 6.074135 8.471122 7.884686 11.904878 8.754095 29 C 6.521386 8.909122 8.511749 12.921325 9.526841 30 C 5.825330 8.127925 7.909868 12.698405 9.050876 31 C 4.495995 6.775063 6.558800 11.439566 7.717102 32 H 7.044166 8.467651 7.696367 10.057649 7.993665 33 H 5.482359 7.202600 7.028121 11.452172 8.018996 34 H 2.496701 4.242057 3.231403 7.103544 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830545 6.939757 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597225 13.567630 9.808976 44 H 3.048887 4.665097 4.601941 9.545437 5.747013 45 H 2.623882 3.921967 3.447463 7.860573 4.309528 46 H 2.745581 4.788901 4.146488 8.476582 5.019929 47 H 2.700007 4.528849 4.396405 9.376470 5.559560 48 H 3.427346 5.714999 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012764 9.055332 9.014341 7.910073 6.698304 27 C 8.711418 9.628090 9.391617 8.171443 7.077121 28 C 10.088301 11.009970 10.756331 9.517863 8.443367 29 C 10.818251 11.836987 11.712194 10.533802 9.381858 30 C 10.271376 11.383817 11.419649 10.339554 9.106187 31 C 8.914011 10.045505 10.136031 9.105281 7.844627 32 H 8.885808 9.449497 9.195010 8.331456 7.694849 33 H 8.971347 10.023917 10.224395 9.401950 8.275187 34 H 5.160343 6.037529 5.860442 4.727911 3.549575 35 H 6.797826 8.060855 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296115 9.100727 8.731264 7.454522 6.457866 42 H 11.893289 12.903480 12.753145 11.555301 10.422636 43 H 10.977755 12.140525 12.261847 11.232151 9.968875 44 H 6.694118 7.868445 8.214035 7.466087 6.219115 45 H 5.285851 6.338273 6.570760 5.815841 4.650915 46 H 6.373853 7.347616 7.216199 6.058003 4.837745 47 H 6.757796 7.899584 8.039810 7.069643 5.768718 48 H 7.786304 8.873266 8.855656 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324682 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262397 9.532877 9.935544 9.105920 37 H 8.310909 9.147160 10.505852 11.120002 10.450215 38 H 10.030571 10.650323 12.032890 12.827331 12.325719 39 H 8.136506 8.216122 9.515020 10.625663 10.571216 40 H 5.880862 6.139368 7.486956 8.480745 8.301541 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042318 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771040 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756710 9.312484 8.044093 5.277443 5.197338 37 H 9.075149 9.309780 9.028954 5.700653 6.818894 38 H 10.973156 10.250784 10.820445 7.063407 8.932380 39 H 9.408848 8.362960 9.784399 4.992153 8.045144 40 H 7.096872 7.194331 7.758598 2.737983 5.590534 41 H 3.357738 5.078002 4.935941 3.150641 4.414765 42 H 3.376615 7.020055 5.159078 6.903258 5.942121 43 H 2.128750 7.008720 3.760249 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252351 46 H 4.351819 7.433070 6.367177 2.574656 3.053682 47 H 4.501208 8.585470 6.689745 3.864963 2.512794 48 H 3.200030 7.614888 5.754177 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843681 10.146953 7.394902 5.468653 42 H 10.990615 12.198385 13.898504 11.608722 9.502237 43 H 9.597977 11.071207 13.048291 11.517971 9.210523 44 H 5.527592 6.687967 8.667969 8.014709 5.811933 45 H 4.821165 5.458647 7.180070 6.351122 4.310367 46 H 5.805921 6.817177 8.371374 6.278925 3.955897 47 H 5.431200 6.953960 8.829570 7.477558 5.104168 48 H 6.719108 8.079165 9.864368 7.988275 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677459011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279172747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000045 0.000008 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3596 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2997 2893. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000281 0.000001358 -0.000000052 2 9 0.000001288 0.000001715 0.000000632 3 9 0.000000331 0.000000344 0.000000202 4 8 -0.000000074 -0.000000198 -0.000000078 5 7 0.000001312 -0.000000535 0.000000887 6 7 0.000001167 -0.000000955 0.000000537 7 7 0.000002676 -0.000000631 0.000001232 8 7 -0.000000600 0.000000170 -0.000000475 9 7 -0.000002482 -0.000003328 -0.000001199 10 6 0.000001900 -0.000001057 0.000000779 11 6 0.000002170 -0.000000248 0.000000940 12 6 0.000001032 0.000000366 0.000000475 13 6 0.000000218 0.000000410 0.000000183 14 6 -0.000000056 0.000001125 -0.000000079 15 6 -0.000000789 0.000001332 -0.000000376 16 6 -0.000000218 0.000000848 0.000000003 17 6 -0.000000765 0.000000754 -0.000000245 18 6 -0.000000813 0.000000134 -0.000000533 19 6 -0.000002101 -0.000002741 -0.000000977 20 6 -0.000001107 -0.000000720 -0.000000507 21 6 -0.000001181 -0.000000897 -0.000000418 22 6 -0.000001528 -0.000001587 -0.000000739 23 6 -0.000001744 -0.000002123 -0.000000766 24 6 -0.000001728 -0.000001849 -0.000000753 25 6 -0.000001370 -0.000001179 -0.000000764 26 6 0.000000585 0.000000715 0.000000319 27 6 0.000000335 0.000000387 0.000000221 28 6 0.000000642 0.000000714 0.000000146 29 6 0.000001071 0.000001273 0.000000541 30 6 0.000001325 0.000001625 0.000000640 31 6 0.000001133 0.000001369 0.000000434 32 1 0.000001947 -0.000001866 0.000000939 33 1 0.000002187 0.000000568 0.000001017 34 1 -0.000000340 -0.000000355 -0.000000176 35 1 0.000000224 0.000001601 0.000000111 36 1 -0.000000712 0.000000747 -0.000000343 37 1 -0.000000963 -0.000000529 -0.000000450 38 1 -0.000001553 -0.000001731 -0.000000732 39 1 -0.000001942 -0.000002252 -0.000000941 40 1 -0.000001381 -0.000001005 -0.000000649 41 1 0.000000012 -0.000000106 0.000000025 42 1 0.000001262 0.000001481 0.000000600 43 1 0.000001695 0.000002114 0.000000790 44 1 0.000001237 0.000000739 0.000000588 45 1 0.000000718 -0.000000151 0.000000328 46 1 -0.000001081 0.000000822 -0.000000509 47 1 -0.000001056 0.000001782 -0.000000508 48 1 -0.000000602 0.000001551 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001115 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 0.000000054 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= 9.09D-12 DEPred=-1.94D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.85931902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000044 0.000004 NO Predicted change in Energy=-2.515371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092290 6.695097 2 9 0 -1.721943 11.017715 3.033570 3 9 0 2.311670 9.208261 -0.085589 4 8 0 1.182230 8.320717 4.471591 5 7 0 1.081386 11.279532 4.988726 6 7 0 2.355801 11.068387 5.374963 7 7 0 2.181706 13.006223 4.224076 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565066 4.010548 12.040681 10 6 0 2.971530 12.130615 4.894060 11 6 0 0.999584 12.431907 4.301565 12 6 0 0.044970 10.310225 5.235652 13 6 0 0.064273 9.133276 4.230945 14 6 0 -1.252584 8.310146 4.388835 15 6 0 -1.247089 7.079956 3.480825 16 6 0 -1.420931 7.886524 5.817142 17 6 0 -2.169446 7.369964 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814069 4.523581 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192570 6.308577 10.084386 22 6 0 0.700479 5.696678 10.942104 23 6 0 1.887086 5.154652 10.438772 24 6 0 2.164396 5.234404 9.071835 25 6 0 1.261888 5.845976 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191700 1.985633 28 6 0 1.306603 9.651800 0.684944 29 6 0 0.400631 10.547846 0.149008 30 6 0 -0.631538 11.001402 0.958244 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028153 12.282148 5.038559 33 1 0 0.071189 12.800425 3.897892 34 1 0 1.026351 7.880756 5.322892 35 1 0 -2.084117 8.960754 4.117931 36 1 0 -2.727438 7.222455 8.973523 37 1 0 -1.096433 6.741377 10.489463 38 1 0 0.491409 5.641098 12.000454 39 1 0 3.081927 4.815740 8.684655 40 1 0 1.469431 5.903038 7.163675 41 1 0 1.944182 8.496016 2.372374 42 1 0 0.507742 10.882990 -0.871669 43 1 0 -1.364382 11.708310 0.598526 44 1 0 -0.909875 10.827906 5.198368 45 1 0 0.190825 9.913840 6.237837 46 1 0 -0.389466 6.452578 3.715215 47 1 0 -2.156677 6.498626 3.621137 48 1 0 -1.184064 7.378485 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378426 3.427804 5.617155 3.005359 0.000000 6 N 6.183124 4.702413 5.768851 3.121384 1.348293 7 N 7.488914 4.539818 5.745835 4.797310 2.185601 8 N 2.551584 5.223648 7.403759 2.809680 4.514977 9 N 9.329652 12.576999 13.252684 9.030315 10.427697 10 C 7.350866 5.169977 5.811409 4.230295 2.075077 11 C 6.306641 3.318804 5.600052 4.118756 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790595 2.436244 3.824204 15 C 3.753784 3.991425 5.469347 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230975 9.481422 5.005266 5.942910 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173509 11.465311 12.342614 8.000892 9.421257 20 C 3.976222 7.543764 9.507657 4.791883 6.230386 21 C 4.690740 8.615623 10.867740 6.119007 7.231812 22 C 6.061744 9.834962 11.684912 6.998943 8.170438 23 C 6.750408 10.111262 11.286018 6.791763 8.238101 24 C 6.282667 9.220139 9.983568 5.626030 7.374840 25 C 4.970314 7.909961 9.023253 4.493826 6.325238 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820824 2.344404 3.601030 4.776969 4.388194 31 C 5.519020 1.357241 4.053578 3.666246 3.354646 32 H 8.264892 6.219516 6.217073 4.910566 3.113062 33 H 6.230826 2.672159 5.813048 4.650950 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444968 7.120257 10.554788 6.062927 6.844387 37 H 4.413351 8.617927 11.381231 6.625814 7.456263 38 H 6.757349 10.686999 12.732260 8.021307 9.016892 39 H 7.105371 9.668321 9.838939 5.800312 7.709907 40 H 4.910265 7.307705 8.011597 3.629734 5.812716 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901741 43 H 7.252871 2.556210 4.497958 5.741225 5.043758 44 H 3.699635 2.319878 6.397016 3.345311 2.052568 45 H 3.617298 3.891600 6.706829 2.576927 2.053897 46 H 4.227860 4.804229 5.416275 2.555832 5.204298 47 H 3.541554 4.577815 6.406876 3.897639 5.934004 48 H 4.647240 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676382 0.000000 9 N 9.783006 11.997298 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833373 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436012 3.585712 3.288430 9.918942 3.463417 13 C 3.210067 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820192 2.465138 10.012345 5.717899 15 C 5.698785 6.886922 3.135379 10.288306 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177224 17 C 6.433841 8.090441 2.300817 7.744265 7.690932 18 C 5.710564 7.604188 1.376174 6.844785 7.016961 19 C 8.855288 11.078846 6.466606 1.158954 9.960668 20 C 6.186060 8.270714 2.455428 5.378700 7.481499 21 C 7.164401 9.210802 3.726579 4.819529 8.417074 22 C 7.911284 10.037698 4.865506 3.500823 9.117678 23 C 7.799623 10.017805 5.071412 2.586639 8.976855 24 C 6.909331 9.159816 4.230094 3.503391 8.103270 25 C 6.047684 8.252072 2.851314 4.822609 7.313902 26 C 3.657759 4.167875 4.416632 11.330323 4.285466 27 C 4.038112 4.526792 5.178828 11.552562 4.491604 28 C 5.010370 4.954131 6.520972 12.879330 5.160733 29 C 5.603950 5.081538 7.184858 13.934196 5.624073 30 C 5.332549 4.753873 6.661157 13.758776 5.454160 31 C 4.410871 4.285675 5.338139 12.518359 4.806631 32 H 2.093596 2.144069 6.857728 10.847282 1.077169 33 H 3.225081 2.145468 6.092310 12.480951 3.138945 34 H 3.454148 5.367741 1.993137 8.157958 4.693497 35 H 5.072979 5.879995 3.315346 10.917316 6.017472 36 H 7.319846 8.950358 3.339854 7.701910 8.556301 37 H 7.536514 9.447198 4.069769 5.620790 8.769307 38 H 8.765190 10.843164 5.823341 3.479609 9.938092 39 H 7.111745 9.369694 4.865095 3.484920 8.239429 40 H 5.537686 7.720350 2.495058 5.635458 6.796334 41 H 3.975181 4.881309 4.934001 10.780670 4.541437 42 H 6.516909 5.768613 8.253553 14.943442 6.393000 43 H 6.087989 5.234877 7.413553 14.645065 6.118014 44 H 3.279276 3.905404 3.766914 10.645126 4.105479 45 H 2.600894 4.193050 2.688220 8.939091 3.801598 46 H 5.621116 7.058337 2.928425 9.534947 6.702692 47 H 6.657407 7.844355 3.442935 10.479389 7.722573 48 H 5.897782 6.796855 4.135521 11.231571 6.774513 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059179 4.642833 4.775076 3.904005 4.685362 18 C 6.701584 4.261761 4.243122 3.657464 4.328553 19 C 10.729662 8.843148 8.893759 8.885360 9.193359 20 C 7.539977 5.241864 5.256241 4.914149 5.440378 21 C 8.506316 6.291250 6.504434 6.129372 6.731571 22 C 9.463062 7.367367 7.566679 7.320520 7.834358 23 C 9.560932 7.552866 7.595342 7.511086 7.870380 24 C 8.712997 6.706133 6.560940 6.562502 6.804681 25 C 7.668848 5.507019 5.307283 5.204425 5.504014 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556883 3.573073 28 C 4.572002 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083527 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682249 4.707017 5.885200 34 H 4.664418 2.621647 1.920090 2.500076 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928195 5.585002 5.825542 4.937371 5.690472 37 H 8.664035 6.453062 6.799814 6.301038 7.018429 38 H 10.278435 8.231804 8.528952 8.252398 8.813443 39 H 9.030705 7.162967 6.898035 7.032278 7.137710 40 H 7.144127 5.016937 4.583646 4.572010 4.725252 41 H 4.483891 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040422 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650115 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841491 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560140 7.378067 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698403 9.050879 31 C 4.495998 6.775073 6.558807 11.439566 7.717107 32 H 7.044161 8.467654 7.696360 10.057614 7.993651 33 H 5.482369 7.202636 7.028143 11.452178 8.019014 34 H 2.496698 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572130 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396754 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968891 9.583965 13.944740 10.595663 43 H 6.468632 8.673101 8.597232 13.567630 9.808982 44 H 3.048900 4.665126 4.601963 9.545451 5.747033 45 H 2.623881 3.921982 3.447475 7.860582 4.309541 46 H 2.745582 4.788894 4.146486 8.476582 5.019927 47 H 2.700003 4.528832 4.396395 9.376464 5.559550 48 H 3.427346 5.714992 5.377457 10.154017 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055352 9.014339 7.910047 6.698277 27 C 8.711436 9.628103 9.391609 8.171413 7.077090 28 C 10.088318 11.009982 10.756322 9.517832 8.443336 29 C 10.818273 11.837005 11.712188 10.533773 9.381830 30 C 10.271405 11.383841 11.419648 10.339529 9.106162 31 C 8.914041 10.045530 10.136033 9.105258 7.844602 32 H 8.885854 9.449533 9.194981 8.331362 7.694758 33 H 8.971419 10.023979 10.224405 9.401909 8.275143 34 H 5.160363 6.037544 5.860439 4.727886 3.549544 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731252 7.454488 6.457832 42 H 11.893310 12.903496 12.753138 11.555271 10.422608 43 H 10.977786 12.140552 12.261849 11.232128 9.968851 44 H 6.694178 7.868497 8.214051 7.466067 6.219091 45 H 5.285910 6.338322 6.570771 5.815810 4.650876 46 H 6.373841 7.347605 7.216199 6.058014 4.837759 47 H 6.757767 7.899558 8.039803 7.069656 5.768734 48 H 7.786296 8.873259 8.855656 7.735910 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174631 5.174335 5.768841 6.330437 6.324713 33 H 3.350740 4.241762 4.665097 4.385975 3.517363 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105929 37 H 8.310956 9.147198 10.505891 11.120046 10.450267 38 H 10.030604 10.650348 12.032915 12.827362 12.325756 39 H 8.136461 8.216072 9.514969 10.625614 10.571171 40 H 5.880807 6.139310 7.486901 8.480692 8.301491 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433485 5.669943 6.125343 5.452814 46 H 3.359565 3.615938 4.721674 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799655 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771063 0.000000 33 H 2.903750 4.150578 0.000000 34 H 4.417716 5.335158 5.210192 0.000000 35 H 2.797455 7.017055 4.408723 3.506185 0.000000 36 H 7.756720 9.312489 8.044135 5.277443 5.197338 37 H 9.075203 9.309880 9.029076 5.700689 6.818913 38 H 10.973195 10.250857 10.820539 7.063432 8.932392 39 H 9.408806 8.362811 9.784317 4.992111 8.045130 40 H 7.096823 7.194179 7.758503 2.737914 5.590518 41 H 3.357738 5.078019 4.935914 3.150637 4.414765 42 H 3.376615 7.020095 5.159055 6.903256 5.942123 43 H 2.128750 7.008753 3.760239 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666072 3.717799 2.380894 3.252344 46 H 4.351811 7.433067 6.367162 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200024 7.614900 5.754162 3.670513 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843712 10.146972 7.394849 5.468591 42 H 10.990619 12.198428 13.898534 11.608673 9.502185 43 H 9.597989 11.071263 13.048333 11.517929 9.210476 44 H 5.527623 6.688065 8.668042 8.014663 5.811872 45 H 4.821182 5.458743 7.180141 6.351064 4.310283 46 H 5.805914 6.817159 8.371358 6.278944 3.955929 47 H 5.431182 6.953916 8.829534 7.477586 5.104210 48 H 6.719098 8.079155 9.864358 7.988286 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233620 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380055 6.439956 6.187644 4.649093 4.322118 47 H 4.729273 6.819610 6.074925 4.773347 4.901181 48 H 3.322474 5.107256 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673597172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275310974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000051 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2252 2056. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 0.000001458 -0.000000177 2 9 0.000001367 0.000001676 0.000000605 3 9 0.000000415 0.000000329 0.000000143 4 8 -0.000000142 -0.000000206 -0.000000017 5 7 0.000001641 0.000000002 0.000000459 6 7 0.000001552 -0.000001154 0.000000762 7 7 0.000002047 -0.000000726 0.000000987 8 7 -0.000000675 0.000000161 -0.000000105 9 7 -0.000002315 -0.000003380 -0.000001039 10 6 0.000001921 -0.000001475 0.000001043 11 6 0.000001958 0.000000161 0.000001034 12 6 0.000000856 0.000000033 0.000000405 13 6 0.000000445 0.000000490 0.000000115 14 6 -0.000000172 0.000001095 -0.000000030 15 6 -0.000000734 0.000001333 -0.000000345 16 6 -0.000000482 0.000000831 -0.000000349 17 6 -0.000000454 0.000000592 -0.000000345 18 6 -0.000000777 -0.000000026 -0.000000200 19 6 -0.000002142 -0.000002833 -0.000000999 20 6 -0.000001169 -0.000000620 -0.000000555 21 6 -0.000001181 -0.000000850 -0.000000712 22 6 -0.000001490 -0.000001531 -0.000000665 23 6 -0.000001857 -0.000001994 -0.000000927 24 6 -0.000001767 -0.000001897 -0.000000902 25 6 -0.000001486 -0.000001180 -0.000000558 26 6 0.000000604 0.000000775 0.000000231 27 6 0.000000389 0.000000413 0.000000105 28 6 0.000000566 0.000000631 0.000000438 29 6 0.000001091 0.000001313 0.000000465 30 6 0.000001312 0.000001650 0.000000590 31 6 0.000001000 0.000001347 0.000000578 32 1 0.000002042 -0.000001837 0.000000949 33 1 0.000002358 0.000000490 0.000001124 34 1 -0.000000342 -0.000000307 -0.000000139 35 1 0.000000244 0.000001634 0.000000100 36 1 -0.000000674 0.000000744 -0.000000315 37 1 -0.000000937 -0.000000463 -0.000000443 38 1 -0.000001517 -0.000001701 -0.000000703 39 1 -0.000001998 -0.000002272 -0.000000897 40 1 -0.000001401 -0.000001050 -0.000000657 41 1 -0.000000036 -0.000000055 -0.000000037 42 1 0.000001257 0.000001498 0.000000576 43 1 0.000001694 0.000002114 0.000000796 44 1 0.000001200 0.000000708 0.000000557 45 1 0.000000756 -0.000000081 0.000000371 46 1 -0.000001110 0.000000815 -0.000000528 47 1 -0.000001087 0.000001777 -0.000000510 48 1 -0.000000602 0.000001570 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001116 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 0.000000060 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.64D-11 DEPred=-2.52D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.06724946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.68897. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 -0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A25 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A27 1.94031 0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 0.00000 -0.00000 1.89574 A38 1.89502 0.00000 -0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 0.00000 2.14717 A41 2.15067 0.00000 -0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 -0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 -0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 -0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A57 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A63 2.10764 0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 -0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 -0.00000 0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A80 2.08286 0.00000 -0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 -0.00000 0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 -0.00000 0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00001 -0.00000 0.00000 3.13446 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 -0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 -0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 -0.00000 -0.00000 -0.00000 -2.97417 D8 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D9 3.07664 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.596495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092279 6.695088 2 9 0 -1.721944 11.017709 3.033575 3 9 0 2.311680 9.208283 -0.085587 4 8 0 1.182235 8.320712 4.471588 5 7 0 1.081379 11.279530 4.988729 6 7 0 2.355798 11.068387 5.374952 7 7 0 2.181684 13.006234 4.224087 8 7 0 -0.474762 7.323553 6.509809 9 7 0 3.565059 4.010551 12.040689 10 6 0 2.971518 12.130623 4.894054 11 6 0 0.999565 12.431912 4.301581 12 6 0 0.044969 10.310216 5.235655 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252580 8.310138 4.388829 15 6 0 -1.247080 7.079949 3.480817 16 6 0 -1.420928 7.886513 5.817135 17 6 0 -2.169445 7.369956 8.065333 18 6 0 -0.874236 7.027263 7.792963 19 6 0 2.814063 4.523583 11.322374 20 6 0 0.071304 6.388393 8.713537 21 6 0 -0.192546 6.308629 10.084391 22 6 0 0.700502 5.696731 10.942113 23 6 0 1.887082 5.154652 10.438776 24 6 0 2.164370 5.234352 9.071830 25 6 0 1.261864 5.845924 8.221755 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217017 9.191708 1.985633 28 6 0 1.306610 9.651815 0.684947 29 6 0 0.400635 10.547861 0.149013 30 6 0 -0.631535 11.001409 0.958250 31 6 0 -0.717790 10.539232 2.255863 32 1 0 4.028141 12.282159 5.038545 33 1 0 0.071164 12.800431 3.897921 34 1 0 1.026356 7.880752 5.322888 35 1 0 -2.084114 8.960744 4.117924 36 1 0 -2.727438 7.222443 8.973516 37 1 0 -1.096386 6.741474 10.489470 38 1 0 0.491451 5.641193 12.000468 39 1 0 3.081880 4.815647 8.684647 40 1 0 1.469388 5.902946 7.163662 41 1 0 1.944190 8.496025 2.372372 42 1 0 0.507747 10.883010 -0.871662 43 1 0 -1.364382 11.708317 0.598535 44 1 0 -0.909878 10.827892 5.198375 45 1 0 0.190829 9.913829 6.237839 46 1 0 -0.389457 6.452571 3.715209 47 1 0 -2.156668 6.498619 3.621123 48 1 0 -1.184049 7.378481 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832634 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216151 4.778208 0.000000 5 N 5.378422 3.427798 5.617151 3.005363 0.000000 6 N 6.183127 4.702403 5.768831 3.121383 1.348293 7 N 7.488906 4.539808 5.745835 4.797319 2.185601 8 N 2.551585 5.223644 7.403763 2.809681 4.514977 9 N 9.329650 12.576994 13.252696 9.030318 10.427697 10 C 7.350866 5.169966 5.811392 4.230299 2.075077 11 C 6.306630 3.318798 5.600060 4.118766 1.344191 12 C 3.965643 2.910616 5.887941 2.415636 1.440378 13 C 3.993361 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753786 3.991425 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296553 17 C 1.712920 6.230967 9.481425 5.005267 5.942905 18 C 2.538949 6.268496 8.773737 4.115048 5.456184 19 C 8.173507 11.465305 12.342624 8.000896 9.421257 20 C 3.976222 7.543757 9.507662 4.791884 6.230383 21 C 4.690739 8.615596 10.867731 6.118992 7.231771 22 C 6.061743 9.834939 11.684907 6.998931 8.170404 23 C 6.750406 10.111256 11.286027 6.791765 8.238100 24 C 6.282664 9.220151 9.983592 5.626050 7.374874 25 C 4.970312 7.909974 9.023276 4.493849 6.325276 26 C 5.199211 2.365593 3.614185 2.346011 2.877620 27 C 6.351657 3.615239 2.342758 2.634352 3.660052 28 C 7.500377 4.068644 1.341868 4.015713 4.606813 29 C 7.731752 3.612035 2.345549 4.925012 4.941821 30 C 6.820820 2.344404 3.601030 4.776969 4.388187 31 C 5.519015 1.357241 4.053578 3.666246 3.354640 32 H 8.264894 6.219503 6.217047 4.910569 3.113062 33 H 6.230810 2.672158 5.813069 4.650962 2.126861 34 H 4.165294 4.757585 5.715418 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019380 36 H 2.444970 7.120250 10.554791 6.062928 6.844383 37 H 4.413351 8.617882 11.381208 6.625784 7.456191 38 H 6.757349 10.686965 12.732246 8.021287 9.016837 39 H 7.105369 9.668346 9.838976 5.800345 7.709967 40 H 4.910261 7.307737 8.011636 3.629781 5.812791 41 H 6.505546 4.498513 2.585328 2.240094 3.916333 42 H 8.755660 4.498949 2.583950 5.964111 5.901733 43 H 7.252866 2.556210 4.497958 5.741225 5.043750 44 H 3.699624 2.319879 6.397017 3.345311 2.052568 45 H 3.617299 3.891601 6.706826 2.576926 2.053897 46 H 4.227861 4.804231 5.416285 2.555832 5.204301 47 H 3.541559 4.577813 6.406880 3.897638 5.934004 48 H 4.647242 3.726994 4.682561 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676383 0.000000 9 N 9.783017 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833386 0.000000 11 C 2.202429 1.316532 5.757190 11.721556 2.080961 12 C 2.436013 3.585712 3.288426 9.918937 3.463417 13 C 3.210063 4.413990 2.959538 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698782 6.886924 3.135380 10.288309 6.730758 16 C 4.958176 6.459733 1.300751 8.866555 6.177227 17 C 6.433846 8.090434 2.300817 7.744262 7.690933 18 C 5.710568 7.604185 1.376174 6.844784 7.016964 19 C 8.855298 11.078852 6.466606 1.158954 9.960680 20 C 6.186065 8.270712 2.455428 5.378699 7.481503 21 C 7.164368 9.210756 3.726574 4.819529 8.417036 22 C 7.911256 10.037659 4.865502 3.500823 9.117647 23 C 7.799632 10.017808 5.071412 2.586639 8.976865 24 C 6.909379 9.159862 4.230098 3.503391 8.103324 25 C 6.047736 8.252119 2.851319 4.822609 7.313956 26 C 3.657746 4.167874 4.416632 11.330326 4.285456 27 C 4.038096 4.526794 5.178830 11.552569 4.491592 28 C 5.010351 4.954129 6.520974 12.879338 5.160716 29 C 5.603931 5.081531 7.184859 13.934201 5.624054 30 C 5.332532 4.753863 6.661156 13.758778 5.454142 31 C 4.410857 4.285668 5.338138 12.518359 4.806617 32 H 2.093596 2.144069 6.857735 10.847303 1.077169 33 H 3.225081 2.145468 6.092305 12.480945 3.138945 34 H 3.454149 5.367748 1.993140 8.157960 4.693502 35 H 5.072977 5.879991 3.315346 10.917316 6.017468 36 H 7.319852 8.950351 3.339854 7.701904 8.556304 37 H 7.536449 9.447116 4.069759 5.620791 8.769233 38 H 8.765141 10.843100 5.823337 3.479609 9.938036 39 H 7.111823 9.369774 4.865102 3.484919 8.239517 40 H 5.537778 7.720438 2.495069 5.635459 6.796431 41 H 3.975167 4.881315 4.934005 10.780680 4.541430 42 H 6.516888 5.768604 8.253554 14.943449 6.392979 43 H 6.087973 5.234864 7.413551 14.645064 6.117994 44 H 3.279278 3.905402 3.766905 10.645115 4.105479 45 H 2.600898 4.193050 2.688216 8.939083 3.801600 46 H 5.621115 7.058344 2.928425 9.534951 6.702694 47 H 6.657405 7.844355 3.442939 10.479396 7.722571 48 H 5.897773 6.796855 4.135521 11.231573 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059168 4.642826 4.775074 3.904006 4.685365 18 C 6.701576 4.261754 4.243119 3.657464 4.328556 19 C 10.729660 8.843142 8.893759 8.885361 9.193362 20 C 7.539970 5.241855 5.256239 4.914149 5.440381 21 C 8.506269 6.291212 6.504414 6.129366 6.731580 22 C 9.463021 7.367335 7.566663 7.320516 7.834367 23 C 9.560928 7.552859 7.595341 7.511086 7.870383 24 C 8.713032 6.706153 6.560956 6.562507 6.804678 25 C 7.668886 5.507044 5.307301 5.204431 5.504009 26 C 3.275492 2.526999 1.516899 2.515761 3.005634 27 C 3.988712 3.631445 2.524607 3.556885 3.573076 28 C 4.572009 4.768037 3.792937 4.697690 4.577413 29 C 4.599151 5.104596 4.333169 5.071150 5.083531 30 C 3.985560 4.385384 3.832051 4.404260 4.703200 31 C 3.273608 3.084382 2.547410 3.131199 3.707735 32 H 3.120547 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826905 3.682257 4.707018 5.885206 34 H 4.664424 2.621646 1.920090 2.500078 3.033649 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928184 5.584997 5.825541 4.937372 5.690475 37 H 8.663953 6.452999 6.799779 6.301026 7.018440 38 H 10.278371 8.231757 8.528928 8.252391 8.813454 39 H 9.030769 7.163006 6.898064 7.032287 7.137703 40 H 7.144203 5.016992 4.583686 4.572021 4.725239 41 H 4.483902 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166501 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427687 2.792063 24 C 5.520993 4.935159 3.752753 2.447906 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835237 6.192381 5.727610 10.276219 6.743219 27 C 4.831428 7.193723 6.540890 10.560146 7.378070 28 C 6.074134 8.471123 7.884685 11.904875 8.754093 29 C 6.521385 8.909125 8.511750 12.921322 9.526841 30 C 5.825330 8.127929 7.909870 12.698403 9.050876 31 C 4.495996 6.775069 6.558802 11.439565 7.717104 32 H 7.044165 8.467660 7.696367 10.057634 7.993660 33 H 5.482364 7.202618 7.028130 11.452171 8.019001 34 H 2.496701 4.242058 3.231403 7.103542 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724498 2.720694 4.572131 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872347 4.619221 2.667327 3.396753 40 H 3.755210 4.025697 2.674450 4.583196 2.142991 41 H 4.854062 7.113356 6.283598 9.830540 6.939754 42 H 7.578837 9.968890 9.583965 13.944745 10.595663 43 H 6.468630 8.673095 8.597227 13.567629 9.808978 44 H 3.048893 4.665113 4.601950 9.545440 5.747019 45 H 2.623883 3.921979 3.447469 7.860573 4.309532 46 H 2.745581 4.788896 4.146488 8.476585 5.019930 47 H 2.700005 4.528840 4.396401 9.376471 5.559558 48 H 3.427346 5.714995 5.377459 10.154019 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012770 9.055337 9.014339 7.910065 6.698296 27 C 8.711423 9.628093 9.391614 8.171434 7.077111 28 C 10.088305 11.009973 10.756328 9.517854 8.443358 29 C 10.818257 11.836992 11.712192 10.533793 9.381849 30 C 10.271384 11.383824 11.419648 10.339546 9.106179 31 C 8.914019 10.045512 10.136031 9.105274 7.844619 32 H 8.885821 9.449506 9.194998 8.331424 7.694819 33 H 8.971368 10.023934 10.224396 9.401936 8.275173 34 H 5.160348 6.037533 5.860441 4.727903 3.549566 35 H 6.797828 8.060857 8.379135 7.515105 6.143216 36 H 2.914580 4.237209 5.264650 5.281283 4.286546 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100729 8.731260 7.454511 6.457855 42 H 11.893294 12.903484 12.753142 11.555291 10.422627 43 H 10.977764 12.140532 12.261847 11.232144 9.968868 44 H 6.694136 7.868460 8.214039 7.466080 6.219108 45 H 5.285868 6.338287 6.570762 5.815830 4.650903 46 H 6.373850 7.347615 7.216202 6.058009 4.837752 47 H 6.757788 7.899578 8.039810 7.069650 5.768725 48 H 7.786302 8.873265 8.855658 7.735908 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174318 5.768818 6.330411 6.324690 33 H 3.350754 4.241780 4.665116 4.385992 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235583 8.262399 9.532878 9.935547 9.105925 37 H 8.310922 9.147170 10.505863 11.120014 10.450229 38 H 10.030580 10.650330 12.032896 12.827339 12.325729 39 H 8.136493 8.216107 9.515004 10.625648 10.571202 40 H 5.880846 6.139351 7.486939 8.480729 8.301526 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527935 5.915379 5.449040 48 H 2.664453 3.042316 3.799657 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771046 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335162 5.210199 0.000000 35 H 2.797452 7.017051 4.408721 3.506187 0.000000 36 H 7.756716 9.312496 8.044115 5.277445 5.197339 37 H 9.075164 9.309810 9.028990 5.700663 6.818898 38 H 10.973167 10.250804 10.820472 7.063414 8.932383 39 H 9.408835 8.362910 9.784372 4.992140 8.045140 40 H 7.096858 7.194283 7.758569 2.737962 5.590530 41 H 3.357738 5.078006 4.935933 3.150640 4.414765 42 H 3.376615 7.020066 5.159072 6.903257 5.942122 43 H 2.128750 7.008730 3.760246 6.533407 4.522530 44 H 2.962871 5.150192 2.558229 3.528476 2.456104 45 H 4.131931 4.666075 3.717796 2.380891 3.252349 46 H 4.351815 7.433068 6.367172 2.574658 3.053682 47 H 4.501207 8.585469 6.689745 3.864963 2.512794 48 H 3.200027 7.614890 5.754172 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278109 0.000000 38 H 4.692978 2.452541 0.000000 39 H 6.294782 4.942075 4.287950 0.000000 40 H 4.757099 4.283378 4.941617 2.468956 0.000000 41 H 8.186649 8.843690 10.146958 7.394886 5.468634 42 H 10.990618 12.198397 13.898512 11.608707 9.502221 43 H 9.597984 11.071223 13.048303 11.517958 9.210509 44 H 5.527610 6.687996 8.667990 8.014694 5.811915 45 H 4.821179 5.458675 7.180090 6.351102 4.310342 46 H 5.805915 6.817172 8.371371 6.278934 3.955909 47 H 5.431189 6.953947 8.829561 7.477570 5.104183 48 H 6.719102 8.079162 9.864366 7.988281 5.618657 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074925 4.773344 4.901184 48 H 3.322473 5.107260 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675505822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277219604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000026 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000041 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3077. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2551 487. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000111 0.000001334 -0.000000088 2 9 0.000001325 0.000001699 0.000000616 3 9 0.000000355 0.000000343 0.000000188 4 8 -0.000000085 -0.000000182 -0.000000045 5 7 0.000001479 -0.000000314 0.000000719 6 7 0.000001343 -0.000001042 0.000000660 7 7 0.000002417 -0.000000715 0.000001130 8 7 -0.000000550 0.000000157 -0.000000488 9 7 -0.000002390 -0.000003360 -0.000001110 10 6 0.000001889 -0.000001210 0.000000881 11 6 0.000002058 -0.000000039 0.000000961 12 6 0.000000977 0.000000248 0.000000428 13 6 0.000000295 0.000000408 0.000000156 14 6 -0.000000095 0.000001126 -0.000000020 15 6 -0.000000794 0.000001318 -0.000000361 16 6 -0.000000498 0.000000907 -0.000000213 17 6 -0.000000714 0.000000764 -0.000000314 18 6 -0.000000928 0.000000033 -0.000000221 19 6 -0.000002284 -0.000002668 -0.000001151 20 6 -0.000001104 -0.000000678 -0.000000480 21 6 -0.000001202 -0.000000938 -0.000000448 22 6 -0.000001417 -0.000001603 -0.000000758 23 6 -0.000001728 -0.000002114 -0.000000760 24 6 -0.000001741 -0.000001895 -0.000000674 25 6 -0.000001302 -0.000001177 -0.000000693 26 6 0.000000595 0.000000752 0.000000272 27 6 0.000000364 0.000000393 0.000000166 28 6 0.000000631 0.000000675 0.000000241 29 6 0.000001068 0.000001295 0.000000523 30 6 0.000001317 0.000001637 0.000000624 31 6 0.000001064 0.000001374 0.000000476 32 1 0.000001986 -0.000001863 0.000000947 33 1 0.000002253 0.000000538 0.000001065 34 1 -0.000000338 -0.000000335 -0.000000160 35 1 0.000000257 0.000001606 0.000000119 36 1 -0.000000664 0.000000754 -0.000000340 37 1 -0.000000960 -0.000000510 -0.000000464 38 1 -0.000001551 -0.000001715 -0.000000753 39 1 -0.000001985 -0.000002239 -0.000000935 40 1 -0.000001393 -0.000001016 -0.000000691 41 1 -0.000000008 -0.000000086 0.000000004 42 1 0.000001263 0.000001488 0.000000588 43 1 0.000001700 0.000002112 0.000000794 44 1 0.000001228 0.000000722 0.000000578 45 1 0.000000728 -0.000000134 0.000000353 46 1 -0.000001087 0.000000814 -0.000000524 47 1 -0.000001059 0.000001782 -0.000000509 48 1 -0.000000602 0.000001557 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003360 RMS 0.000001114 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 0.000000031 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= 2.23D-11 DEPred=-2.60D-11 R=-8.58D-01 Trust test=-8.58D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.45652749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 -0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.814275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092286 6.695094 2 9 0 -1.721941 11.017716 3.033574 3 9 0 2.311671 9.208266 -0.085590 4 8 0 1.182231 8.320711 4.471588 5 7 0 1.081387 11.279528 4.988726 6 7 0 2.355804 11.068381 5.374954 7 7 0 2.181701 13.006224 4.224079 8 7 0 -0.474765 7.323558 6.509812 9 7 0 3.565067 4.010557 12.040685 10 6 0 2.971530 12.130612 4.894053 11 6 0 0.999580 12.431907 4.301573 12 6 0 0.044973 10.310219 5.235654 13 6 0 0.064274 9.133272 4.230944 14 6 0 -1.252584 8.310144 4.388833 15 6 0 -1.247090 7.079954 3.480822 16 6 0 -1.420931 7.886520 5.817139 17 6 0 -2.169447 7.369961 8.065337 18 6 0 -0.874239 7.027266 7.792967 19 6 0 2.814069 4.523588 11.322371 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192569 6.308583 10.084386 22 6 0 0.700481 5.696686 10.942106 23 6 0 1.887086 5.154655 10.438774 24 6 0 2.164394 5.234402 9.071836 25 6 0 1.261886 5.845972 8.221763 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217012 9.191701 1.985632 28 6 0 1.306604 9.651803 0.684944 29 6 0 0.400632 10.547852 0.149010 30 6 0 -0.631535 11.001407 0.958248 31 6 0 -0.717789 10.539233 2.255861 32 1 0 4.028153 12.282145 5.038546 33 1 0 0.071181 12.800428 3.897908 34 1 0 1.026351 7.880751 5.322889 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727440 7.222452 8.973521 37 1 0 -1.096430 6.741386 10.489463 38 1 0 0.491413 5.641110 12.000456 39 1 0 3.081923 4.815735 8.684657 40 1 0 1.469428 5.903030 7.163675 41 1 0 1.944182 8.496015 2.372371 42 1 0 0.507743 10.882998 -0.871666 43 1 0 -1.364380 11.708317 0.598531 44 1 0 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6.230972 9.481424 5.005267 5.942909 18 C 2.538949 6.268501 8.773736 4.115049 5.456187 19 C 8.173508 11.465306 12.342617 8.000892 9.421251 20 C 3.976223 7.543761 9.507659 4.791884 6.230384 21 C 4.690740 8.615617 10.867741 6.119006 7.231806 22 C 6.061744 9.834956 11.684914 6.998942 8.170432 23 C 6.750408 10.111258 11.286021 6.791763 8.238097 24 C 6.282667 9.220137 9.983573 5.626032 7.374839 25 C 4.970315 7.909959 9.023258 4.493828 6.325238 26 C 5.199213 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606815 29 C 7.731754 3.612035 2.345548 4.925011 4.941824 30 C 6.820824 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264896 6.219508 6.217058 4.910568 3.113062 33 H 6.230820 2.672158 5.813061 4.650957 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120254 10.554790 6.062928 6.844386 37 H 4.413351 8.617920 11.381230 6.625812 7.456254 38 H 6.757349 10.686992 12.732260 8.021305 9.016883 39 H 7.105371 9.668320 9.838946 5.800314 7.709908 40 H 4.910265 7.307707 8.011604 3.629738 5.812720 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901737 43 H 7.252870 2.556210 4.497958 5.741225 5.043753 44 H 3.699631 2.319879 6.397017 3.345311 2.052568 45 H 3.617301 3.891601 6.706827 2.576926 2.053897 46 H 4.227859 4.804230 5.416279 2.555832 5.204300 47 H 3.541554 4.577815 6.406878 3.897639 5.934005 48 H 4.647239 3.726993 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676382 0.000000 9 N 9.783005 11.997294 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833372 0.000000 11 C 2.202429 1.316532 5.757191 11.721550 2.080961 12 C 2.436013 3.585712 3.288427 9.918935 3.463417 13 C 3.210065 4.413989 2.959539 9.974458 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135381 10.288310 6.730760 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433846 8.090439 2.300817 7.744265 7.690935 18 C 5.710567 7.604187 1.376174 6.844785 7.016964 19 C 8.855287 11.078842 6.466606 1.158954 9.960668 20 C 6.186063 8.270713 2.455429 5.378700 7.481501 21 C 7.164401 9.210795 3.726579 4.819529 8.417073 22 C 7.911283 10.037691 4.865506 3.500823 9.117677 23 C 7.799624 10.017802 5.071412 2.586639 8.976855 24 C 6.909334 9.159818 4.230095 3.503390 8.103275 25 C 6.047689 8.252075 2.851314 4.822609 7.313907 26 C 3.657752 4.167875 4.416632 11.330322 4.285460 27 C 4.038104 4.526793 5.178829 11.552563 4.491598 28 C 5.010360 4.954130 6.520973 12.879331 5.160723 29 C 5.603939 5.081534 7.184859 13.934196 5.624062 30 C 5.332539 4.753866 6.661157 13.758774 5.454149 31 C 4.410863 4.285670 5.338139 12.518357 4.806622 32 H 2.093596 2.144069 6.857731 10.847284 1.077169 33 H 3.225081 2.145468 6.092307 12.480941 3.138945 34 H 3.454148 5.367745 1.993138 8.157957 4.693500 35 H 5.072978 5.879992 3.315346 10.917315 6.017470 36 H 7.319852 8.950356 3.339854 7.701909 8.556305 37 H 7.536512 9.447188 4.069768 5.620789 8.769303 38 H 8.765187 10.843155 5.823341 3.479609 9.938088 39 H 7.111749 9.369699 4.865096 3.484920 8.239436 40 H 5.537693 7.720357 2.495060 5.635458 6.796343 41 H 3.975174 4.881313 4.934003 10.780673 4.541434 42 H 6.516897 5.768608 8.253554 14.943443 6.392988 43 H 6.087979 5.234868 7.413552 14.645062 6.118002 44 H 3.279277 3.905403 3.766909 10.645116 4.105479 45 H 2.600896 4.193050 2.688217 8.939082 3.801599 46 H 5.621116 7.058341 2.928426 9.534952 6.702693 47 H 6.657406 7.844355 3.442938 10.479396 7.722572 48 H 5.897778 6.796855 4.135521 11.231574 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059175 4.642831 4.775076 3.904005 4.685363 18 C 6.701580 4.261758 4.243121 3.657464 4.328555 19 C 10.729655 8.843140 8.893756 8.885360 9.193363 20 C 7.539972 5.241859 5.256240 4.914150 5.440380 21 C 8.506307 6.291242 6.504431 6.129372 6.731574 22 C 9.463052 7.367359 7.566676 7.320520 7.834362 23 C 9.560926 7.552859 7.595340 7.511086 7.870383 24 C 8.712996 6.706129 6.560940 6.562503 6.804684 25 C 7.668849 5.507016 5.307283 5.204426 5.504017 26 C 3.275490 2.527000 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573075 28 C 4.572007 4.768037 3.792937 4.697690 4.577411 29 C 4.599150 5.104597 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682254 4.707018 5.885204 34 H 4.664421 2.621646 1.920090 2.500077 3.033649 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928190 5.585000 5.825542 4.937371 5.690473 37 H 8.664022 6.453052 6.799810 6.301037 7.018431 38 H 10.278422 8.231794 8.528948 8.252397 8.813446 39 H 9.030707 7.162964 6.898036 7.032279 7.137713 40 H 7.144132 5.016937 4.583648 4.572012 4.725254 41 H 4.483898 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166498 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276216 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378069 28 C 6.074134 8.471123 7.884685 11.904869 8.754092 29 C 6.521386 8.909126 8.511751 12.921317 9.526841 30 C 5.825332 8.127932 7.909873 12.698401 9.050878 31 C 4.495998 6.775072 6.558805 11.439564 7.717106 32 H 7.044164 8.467660 7.696365 10.057618 7.993656 33 H 5.482366 7.202628 7.028136 11.452169 8.019007 34 H 2.496700 4.242058 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724493 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830534 6.939751 42 H 7.578838 9.968891 9.583966 13.944740 10.595663 43 H 6.468631 8.673099 8.597231 13.567627 9.808980 44 H 3.048896 4.665121 4.601957 9.545441 5.747025 45 H 2.623883 3.921983 3.447473 7.860573 4.309535 46 H 2.745581 4.788895 4.146488 8.476586 5.019930 47 H 2.700004 4.528835 4.396398 9.376470 5.559555 48 H 3.427346 5.714993 5.377458 10.154020 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055350 9.014338 7.910048 6.698278 27 C 8.711435 9.628102 9.391610 8.171416 7.077093 28 C 10.088318 11.009982 10.756324 9.517836 8.443340 29 C 10.818271 11.837003 11.712189 10.533776 9.381832 30 C 10.271401 11.383837 11.419647 10.339530 9.106163 31 C 8.914037 10.045527 10.136031 9.105258 7.844603 32 H 8.885857 9.449534 9.194985 8.331369 7.694766 33 H 8.971406 10.023966 10.224396 9.401905 8.275141 34 H 5.160362 6.037544 5.860439 4.727887 3.549545 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100736 8.731255 7.454492 6.457836 42 H 11.893308 12.903495 12.753139 11.555274 10.422611 43 H 10.977782 12.140547 12.261846 11.232128 9.968852 44 H 6.694167 7.868486 8.214042 7.466060 6.219086 45 H 5.285902 6.338313 6.570763 5.815804 4.650872 46 H 6.373844 7.347609 7.216203 6.058018 4.837762 47 H 6.757773 7.899565 8.039809 7.069661 5.768739 48 H 7.786299 8.873262 8.855659 7.735913 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174326 5.768828 6.330422 6.324699 33 H 3.350749 4.241773 4.665109 4.385986 3.517370 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310952 9.147196 10.505889 11.120043 10.450262 38 H 10.030600 10.650347 12.032913 12.827359 12.325752 39 H 8.136464 8.216076 9.514974 10.625618 10.571174 40 H 5.880811 6.139315 7.486906 8.480697 8.301495 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669941 6.125342 5.452813 46 H 3.359567 3.615942 4.721679 5.487564 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335160 5.210196 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756719 9.312495 8.044125 5.277444 5.197338 37 H 9.075198 9.309880 9.029059 5.700688 6.818911 38 H 10.973190 10.250857 10.820523 7.063431 8.932390 39 H 9.408808 8.362820 9.784317 4.992112 8.045131 40 H 7.096825 7.194189 7.758507 2.737917 5.590519 41 H 3.357738 5.078012 4.935926 3.150638 4.414765 42 H 3.376615 7.020078 5.159066 6.903257 5.942123 43 H 2.128750 7.008739 3.760243 6.533407 4.522532 44 H 2.962870 5.150192 2.558231 3.528477 2.456104 45 H 4.131931 4.666074 3.717797 2.380892 3.252347 46 H 4.351813 7.433067 6.367168 2.574658 3.053682 47 H 4.501208 8.585471 6.689744 3.864962 2.512795 48 H 3.200026 7.614895 5.754168 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843712 10.146972 7.394855 5.468597 42 H 10.990619 12.198425 13.898531 11.608677 9.502190 43 H 9.597987 11.071257 13.048327 11.517930 9.210479 44 H 5.527617 6.688052 8.668029 8.014658 5.811869 45 H 4.821182 5.458734 7.180131 6.351059 4.310282 46 H 5.805914 6.817161 8.371362 6.278948 3.955931 47 H 5.431184 6.953922 8.829541 7.477591 5.104213 48 H 6.719099 8.079157 9.864361 7.988289 5.618668 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380059 6.439961 6.187647 4.649093 4.322118 47 H 4.729274 6.819612 6.074926 4.773345 4.901182 48 H 3.322474 5.107259 4.707020 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675061469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276775245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000032 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 1662. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000301 0.000001483 -0.000000162 2 9 0.000001345 0.000001670 0.000000624 3 9 0.000000403 0.000000330 0.000000151 4 8 -0.000000134 -0.000000227 -0.000000054 5 7 0.000001471 -0.000000090 0.000000615 6 7 0.000001468 -0.000001127 0.000000670 7 7 0.000002184 -0.000000651 0.000001101 8 7 -0.000000664 0.000000130 -0.000000042 9 7 -0.000002325 -0.000003391 -0.000001051 10 6 0.000001940 -0.000001371 0.000000963 11 6 0.000002061 -0.000000018 0.000000932 12 6 0.000000871 0.000000105 0.000000440 13 6 0.000000403 0.000000506 0.000000135 14 6 -0.000000125 0.000001070 -0.000000086 15 6 -0.000000725 0.000001347 -0.000000363 16 6 -0.000000325 0.000000813 -0.000000176 17 6 -0.000000434 0.000000598 -0.000000327 18 6 -0.000000698 0.000000029 -0.000000408 19 6 -0.000002213 -0.000002759 -0.000001064 20 6 -0.000001175 -0.000000630 -0.000000631 21 6 -0.000001171 -0.000000848 -0.000000670 22 6 -0.000001429 -0.000001580 -0.000000677 23 6 -0.000001814 -0.000002033 -0.000000882 24 6 -0.000001792 -0.000001867 -0.000000841 25 6 -0.000001485 -0.000001185 -0.000000585 26 6 0.000000595 0.000000746 0.000000254 27 6 0.000000356 0.000000414 0.000000143 28 6 0.000000564 0.000000663 0.000000381 29 6 0.000001095 0.000001293 0.000000479 30 6 0.000001321 0.000001640 0.000000602 31 6 0.000001056 0.000001336 0.000000565 32 1 0.000002016 -0.000001839 0.000000949 33 1 0.000002329 0.000000501 0.000001101 34 1 -0.000000358 -0.000000315 -0.000000152 35 1 0.000000225 0.000001649 0.000000088 36 1 -0.000000714 0.000000732 -0.000000298 37 1 -0.000000961 -0.000000468 -0.000000440 38 1 -0.000001532 -0.000001700 -0.000000720 39 1 -0.000002006 -0.000002262 -0.000000908 40 1 -0.000001408 -0.000001042 -0.000000625 41 1 -0.000000023 -0.000000067 -0.000000024 42 1 0.000001256 0.000001494 0.000000585 43 1 0.000001690 0.000002117 0.000000793 44 1 0.000001211 0.000000733 0.000000567 45 1 0.000000743 -0.000000100 0.000000353 46 1 -0.000001106 0.000000825 -0.000000520 47 1 -0.000001085 0.000001779 -0.000000504 48 1 -0.000000603 0.000001566 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001114 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 0.000000041 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= -1.86D-11 DEPred=-9.81D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.49547553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 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0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.375296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092285 6.695089 2 9 0 -1.721945 11.017706 3.033576 3 9 0 2.311683 9.208289 -0.085587 4 8 0 1.182236 8.320711 4.471587 5 7 0 1.081377 11.279530 4.988729 6 7 0 2.355797 11.068388 5.374950 7 7 0 2.181677 13.006237 4.224089 8 7 0 -0.474762 7.323549 6.509807 9 7 0 3.565056 4.010548 12.040690 10 6 0 2.971514 12.130626 4.894053 11 6 0 0.999559 12.431913 4.301584 12 6 0 0.044969 10.310213 5.235655 13 6 0 0.064277 9.133268 4.230942 14 6 0 -1.252579 8.310135 4.388827 15 6 0 -1.247076 7.079946 3.480815 16 6 0 -1.420927 7.886511 5.817133 17 6 0 -2.169442 7.369962 8.065334 18 6 0 -0.874235 7.027263 7.792963 19 6 0 2.814060 4.523580 11.322375 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192541 6.308639 10.084392 22 6 0 0.700506 5.696739 10.942114 23 6 0 1.887081 5.154650 10.438776 24 6 0 2.164364 5.234341 9.071829 25 6 0 1.261859 5.845914 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191710 1.985633 28 6 0 1.306612 9.651819 0.684947 29 6 0 0.400636 10.547864 0.149014 30 6 0 -0.631536 11.001410 0.958251 31 6 0 -0.717790 10.539231 2.255863 32 1 0 4.028137 12.282164 5.038543 33 1 0 0.071157 12.800431 3.897926 34 1 0 1.026358 7.880750 5.322887 35 1 0 -2.084113 8.960740 4.117921 36 1 0 -2.727433 7.222453 8.973518 37 1 0 -1.096377 6.741491 10.489472 38 1 0 0.491459 5.641209 12.000471 39 1 0 3.081870 4.815628 8.684645 40 1 0 1.469380 5.902929 7.163659 41 1 0 1.944193 8.496028 2.372371 42 1 0 0.507748 10.883015 -0.871660 43 1 0 -1.364383 11.708317 0.598536 44 1 0 -0.909880 10.827888 5.198376 45 1 0 0.190830 9.913826 6.237838 46 1 0 -0.389454 6.452567 3.715209 47 1 0 -2.156665 6.498616 3.621120 48 1 0 -1.184044 7.378478 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778208 0.000000 5 N 5.378414 3.427797 5.617150 3.005365 0.000000 6 N 6.183121 4.702402 5.768827 3.121384 1.348293 7 N 7.488897 4.539806 5.745835 4.797321 2.185601 8 N 2.551585 5.223643 7.403765 2.809682 4.514978 9 N 9.329649 12.576993 13.252700 9.030319 10.427699 10 C 7.350858 5.169964 5.811389 4.230300 2.075077 11 C 6.306620 3.318797 5.600062 4.118768 1.344191 12 C 3.965636 2.910616 5.887940 2.415636 1.440378 13 C 3.993358 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753790 3.991426 5.469354 2.902186 5.033091 16 C 1.732903 4.200379 7.107853 2.962344 4.296552 17 C 1.712920 6.230961 9.481425 5.005266 5.942898 18 C 2.538949 6.268493 8.773739 4.115048 5.456181 19 C 8.173506 11.465304 12.342628 8.000897 9.421258 20 C 3.976222 7.543755 9.507664 4.791885 6.230381 21 C 4.690739 8.615591 10.867731 6.118989 7.231764 22 C 6.061743 9.834934 11.684907 6.998930 8.170398 23 C 6.750405 10.111255 11.286030 6.791766 8.238101 24 C 6.282664 9.220153 9.983598 5.626054 7.374882 25 C 4.970312 7.909976 9.023282 4.493853 6.325283 26 C 5.199209 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068644 1.341868 4.015714 4.606812 29 C 7.731750 3.612035 2.345549 4.925012 4.941820 30 C 6.820816 2.344404 3.601030 4.776970 4.388185 31 C 5.519011 1.357241 4.053578 3.666246 3.354639 32 H 8.264888 6.219501 6.217043 4.910570 3.113062 33 H 6.230798 2.672157 5.813072 4.650965 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415611 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120244 10.554791 6.062926 6.844374 37 H 4.413350 8.617873 11.381205 6.625780 7.456177 38 H 6.757349 10.686959 12.732245 8.021284 9.016828 39 H 7.105369 9.668350 9.838985 5.800352 7.709980 40 H 4.910260 7.307742 8.011645 3.629790 5.812805 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901732 43 H 7.252861 2.556211 4.497958 5.741225 5.043748 44 H 3.699613 2.319880 6.397017 3.345311 2.052568 45 H 3.617292 3.891601 6.706825 2.576925 2.053898 46 H 4.227864 4.804232 5.416290 2.555832 5.204302 47 H 3.541566 4.577812 6.406882 3.897638 5.934004 48 H 4.647246 3.726995 4.682563 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676384 0.000000 9 N 9.783022 11.997309 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833392 0.000000 11 C 2.202429 1.316532 5.757191 11.721558 2.080961 12 C 2.436013 3.585712 3.288426 9.918937 3.463417 13 C 3.210062 4.413990 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288308 6.730759 16 C 4.958176 6.459732 1.300751 8.866554 6.177226 17 C 6.433840 8.090425 2.300817 7.744262 7.690927 18 C 5.710567 7.604182 1.376174 6.844784 7.016963 19 C 8.855302 11.078855 6.466605 1.158954 9.960685 20 C 6.186066 8.270711 2.455428 5.378699 7.481504 21 C 7.164362 9.210748 3.726574 4.819529 8.417030 22 C 7.911253 10.037653 4.865502 3.500823 9.117643 23 C 7.799636 10.017810 5.071412 2.586639 8.976869 24 C 6.909390 9.159872 4.230098 3.503390 8.103336 25 C 6.047746 8.252128 2.851319 4.822609 7.313967 26 C 3.657744 4.167874 4.416633 11.330327 4.285455 27 C 4.038094 4.526794 5.178832 11.552571 4.491590 28 C 5.010347 4.954128 6.520975 12.879340 5.160713 29 C 5.603927 5.081529 7.184860 13.934203 5.624050 30 C 5.332529 4.753860 6.661157 13.758778 5.454138 31 C 4.410855 4.285666 5.338138 12.518359 4.806614 32 H 2.093596 2.144069 6.857738 10.847311 1.077169 33 H 3.225082 2.145468 6.092305 12.480945 3.138945 34 H 3.454151 5.367750 1.993141 8.157961 4.693504 35 H 5.072977 5.879989 3.315346 10.917315 6.017467 36 H 7.319846 8.950340 3.339854 7.701902 8.556295 37 H 7.536437 9.447100 4.069758 5.620791 8.769220 38 H 8.765133 10.843089 5.823336 3.479608 9.938027 39 H 7.111840 9.369791 4.865102 3.484919 8.239536 40 H 5.537796 7.720455 2.495069 5.635459 6.796450 41 H 3.975165 4.881316 4.934007 10.780683 4.541429 42 H 6.516884 5.768602 8.253555 14.943451 6.392975 43 H 6.087969 5.234861 7.413551 14.645064 6.117991 44 H 3.279278 3.905402 3.766904 10.645113 4.105479 45 H 2.600899 4.193050 2.688217 8.939082 3.801600 46 H 5.621115 7.058347 2.928423 9.534948 6.702695 47 H 6.657405 7.844355 3.442938 10.479395 7.722572 48 H 5.897771 6.796855 4.135519 11.231571 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642819 4.775071 3.904006 4.685368 18 C 6.701572 4.261751 4.243118 3.657464 4.328557 19 C 10.729662 8.843141 8.893759 8.885360 9.193361 20 C 7.539968 5.241853 5.256238 4.914149 5.440381 21 C 8.506260 6.291205 6.504411 6.129366 6.731581 22 C 9.463014 7.367330 7.566660 7.320515 7.834367 23 C 9.560929 7.552858 7.595341 7.511086 7.870382 24 C 8.713040 6.706158 6.560959 6.562508 6.804676 25 C 7.668893 5.507048 5.307305 5.204432 5.504007 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988713 3.631445 2.524608 3.556885 3.573078 28 C 4.572010 4.768036 3.792937 4.697691 4.577415 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404260 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120548 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826904 3.682258 4.707018 5.885208 34 H 4.664426 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928172 5.584989 5.825538 4.937372 5.690479 37 H 8.663937 6.452987 6.799773 6.301024 7.018442 38 H 10.278360 8.231749 8.528924 8.252390 8.813455 39 H 9.030783 7.163014 6.898069 7.032288 7.137700 40 H 7.144218 5.017002 4.583693 4.572023 4.725235 41 H 4.483904 3.885450 2.719273 3.784178 3.663077 42 H 5.422492 6.151550 5.412470 6.114834 6.040429 43 H 4.452457 5.044189 4.676144 5.091803 5.453725 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727610 10.276219 6.743218 27 C 4.831428 7.193723 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904877 8.754095 29 C 6.521385 8.909123 8.511750 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698404 9.050876 31 C 4.495995 6.775065 6.558801 11.439565 7.717103 32 H 7.044166 8.467654 7.696367 10.057641 7.993662 33 H 5.482361 7.202608 7.028125 11.452171 8.018998 34 H 2.496701 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724498 2.720694 4.572130 2.154555 38 H 6.850713 5.055124 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619220 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854063 7.113356 6.283600 9.830543 6.939756 42 H 7.578837 9.968889 9.583965 13.944747 10.595664 43 H 6.468628 8.673091 8.597226 13.567629 9.808976 44 H 3.048889 4.665104 4.601945 9.545438 5.747016 45 H 2.623882 3.921972 3.447465 7.860572 4.309529 46 H 2.745581 4.788898 4.146488 8.476583 5.019929 47 H 2.700006 4.528845 4.396404 9.376470 5.559559 48 H 3.427346 5.714997 5.377459 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012768 9.055335 9.014340 7.910069 6.698300 27 C 8.711421 9.628092 9.391616 8.171439 7.077116 28 C 10.088304 11.009972 10.756330 9.517859 8.443363 29 C 10.818254 11.836990 11.712193 10.533798 9.381854 30 C 10.271381 11.383821 11.419648 10.339550 9.106183 31 C 8.914015 10.045509 10.136031 9.105277 7.844622 32 H 8.885816 9.449503 9.195003 8.331438 7.694832 33 H 8.971358 10.023926 10.224395 9.401942 8.275178 34 H 5.160347 6.037532 5.860442 4.727907 3.549570 35 H 6.797828 8.060856 8.379134 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100729 8.731263 7.454517 6.457861 42 H 11.893292 12.903483 12.753144 11.555296 10.422632 43 H 10.977760 12.140529 12.261846 11.232147 9.968870 44 H 6.694127 7.868453 8.214037 7.466082 6.219110 45 H 5.285861 6.338280 6.570760 5.815834 4.650907 46 H 6.373851 7.347615 7.216200 6.058006 4.837749 47 H 6.757792 7.899581 8.039810 7.069647 5.768723 48 H 7.786303 8.873265 8.855656 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174316 5.768814 6.330406 6.324686 33 H 3.350757 4.241784 4.665120 4.385995 3.517377 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235580 8.262398 9.532877 9.935545 9.105922 37 H 8.310916 9.147167 10.505859 11.120009 10.450223 38 H 10.030576 10.650327 12.032894 12.827336 12.325724 39 H 8.136499 8.216114 9.515012 10.625655 10.571208 40 H 5.880853 6.139359 7.486947 8.480736 8.301533 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359572 3.615950 4.721688 5.487572 5.324602 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664453 3.042317 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335164 5.210200 0.000000 35 H 2.797451 7.017050 4.408720 3.506187 0.000000 36 H 7.756712 9.312488 8.044102 5.277444 5.197338 37 H 9.075157 9.309798 9.028974 5.700659 6.818896 38 H 10.973162 10.250796 10.820460 7.063412 8.932382 39 H 9.408841 8.362933 9.784383 4.992146 8.045141 40 H 7.096864 7.194303 7.758581 2.737971 5.590531 41 H 3.357738 5.078004 4.935936 3.150641 4.414765 42 H 3.376615 7.020061 5.159074 6.903258 5.942121 43 H 2.128750 7.008725 3.760247 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380891 3.252350 46 H 4.351818 7.433069 6.367175 2.574656 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512794 48 H 3.200029 7.614889 5.754174 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942074 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468956 0.000000 41 H 8.186650 8.843687 10.146957 7.394894 5.468643 42 H 10.990616 12.198392 13.898509 11.608715 9.502229 43 H 9.597980 11.071215 13.048297 11.517964 9.210515 44 H 5.527600 6.687983 8.667980 8.014699 5.811922 45 H 4.821171 5.458663 7.180081 6.351110 4.310352 46 H 5.805918 6.817173 8.371372 6.278930 3.955904 47 H 5.431195 6.953952 8.829565 7.477565 5.104177 48 H 6.719105 8.079163 9.864367 7.988278 5.618653 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182251 6.118874 1.768489 0.000000 46 H 3.380067 6.439969 6.187653 4.649092 4.322117 47 H 4.729277 6.819613 6.074925 4.773343 4.901184 48 H 3.322473 5.107263 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677224685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278938425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000035 0.000008 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2551 487. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000243 0.000001356 -0.000000079 2 9 0.000001294 0.000001726 0.000000619 3 9 0.000000335 0.000000345 0.000000199 4 8 -0.000000080 -0.000000184 -0.000000046 5 7 0.000001413 -0.000000492 0.000000773 6 7 0.000001212 -0.000000952 0.000000607 7 7 0.000002583 -0.000000660 0.000001131 8 7 -0.000000669 0.000000190 -0.000000485 9 7 -0.000002464 -0.000003334 -0.000001181 10 6 0.000001891 -0.000001147 0.000000843 11 6 0.000002118 -0.000000137 0.000001034 12 6 0.000001016 0.000000314 0.000000457 13 6 0.000000238 0.000000404 0.000000172 14 6 -0.000000095 0.000001132 -0.000000051 15 6 -0.000000790 0.000001323 -0.000000368 16 6 -0.000000231 0.000000836 -0.000000067 17 6 -0.000000755 0.000000740 -0.000000217 18 6 -0.000000808 0.000000110 -0.000000489 19 6 -0.000002087 -0.000002758 -0.000000965 20 6 -0.000001113 -0.000000716 -0.000000475 21 6 -0.000001190 -0.000000890 -0.000000449 22 6 -0.000001562 -0.000001562 -0.000000732 23 6 -0.000001734 -0.000002126 -0.000000767 24 6 -0.000001726 -0.000001859 -0.000000791 25 6 -0.000001385 -0.000001171 -0.000000755 26 6 0.000000597 0.000000723 0.000000310 27 6 0.000000354 0.000000387 0.000000201 28 6 0.000000645 0.000000696 0.000000181 29 6 0.000001072 0.000001282 0.000000531 30 6 0.000001318 0.000001634 0.000000628 31 6 0.000001102 0.000001374 0.000000440 32 1 0.000001967 -0.000001861 0.000000936 33 1 0.000002205 0.000000561 0.000001032 34 1 -0.000000321 -0.000000354 -0.000000172 35 1 0.000000229 0.000001595 0.000000116 36 1 -0.000000699 0.000000755 -0.000000349 37 1 -0.000000945 -0.000000528 -0.000000452 38 1 -0.000001550 -0.000001726 -0.000000718 39 1 -0.000001937 -0.000002259 -0.000000941 40 1 -0.000001381 -0.000001011 -0.000000651 41 1 0.000000003 -0.000000097 0.000000017 42 1 0.000001262 0.000001484 0.000000597 43 1 0.000001697 0.000002113 0.000000791 44 1 0.000001236 0.000000724 0.000000585 45 1 0.000000728 -0.000000135 0.000000325 46 1 -0.000001086 0.000000822 -0.000000514 47 1 -0.000001058 0.000001778 -0.000000511 48 1 -0.000000605 0.000001554 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001114 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 0.000000039 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= -2.91D-11 DEPred=-1.38D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.40884913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97417 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71942 -0.00000 0.00000 -0.00001 -0.00001 0.71942 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.344227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092288 6.695095 2 9 0 -1.721942 11.017715 3.033572 3 9 0 2.311672 9.208265 -0.085589 4 8 0 1.182231 8.320714 4.471590 5 7 0 1.081386 11.279530 4.988726 6 7 0 2.355802 11.068385 5.374958 7 7 0 2.181702 13.006224 4.224078 8 7 0 -0.474764 7.323559 6.509813 9 7 0 3.565066 4.010552 12.040683 10 6 0 2.971528 12.130615 4.894056 11 6 0 0.999580 12.431908 4.301570 12 6 0 0.044971 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252584 8.310144 4.388834 15 6 0 -1.247089 7.079954 3.480823 16 6 0 -1.420931 7.886521 5.817140 17 6 0 -2.169446 7.369963 8.065338 18 6 0 -0.874238 7.027267 7.792967 19 6 0 2.814068 4.523584 11.322370 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192568 6.308584 10.084386 22 6 0 0.700482 5.696685 10.942106 23 6 0 1.887085 5.154653 10.438773 24 6 0 2.164393 5.234398 9.071835 25 6 0 1.261885 5.845970 8.221762 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217012 9.191701 1.985633 28 6 0 1.306604 9.651803 0.684944 29 6 0 0.400632 10.547850 0.149009 30 6 0 -0.631536 11.001405 0.958246 31 6 0 -0.717790 10.539232 2.255860 32 1 0 4.028152 12.282148 5.038551 33 1 0 0.071183 12.800427 3.897902 34 1 0 1.026351 7.880754 5.322890 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727438 7.222454 8.973522 37 1 0 -1.096428 6.741389 10.489464 38 1 0 0.491414 5.641111 12.000456 39 1 0 3.081921 4.815730 8.684655 40 1 0 1.469426 5.903027 7.163674 41 1 0 1.944183 8.496016 2.372372 42 1 0 0.507743 10.882995 -0.871667 43 1 0 -1.364381 11.708313 0.598529 44 1 0 -0.909874 10.827902 5.198371 45 1 0 0.190828 9.913836 6.237838 46 1 0 -0.389466 6.452575 3.715213 47 1 0 -2.156677 6.498626 3.621134 48 1 0 -1.184062 7.378485 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378425 3.427802 5.617154 3.005361 0.000000 6 N 6.183125 4.702409 5.768844 3.121384 1.348293 7 N 7.488912 4.539814 5.745835 4.797313 2.185601 8 N 2.551584 5.223647 7.403760 2.809681 4.514977 9 N 9.329652 12.576996 13.252686 9.030314 10.427694 10 C 7.350867 5.169972 5.811403 4.230296 2.075077 11 C 6.306638 3.318802 5.600056 4.118760 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753784 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230973 9.481423 5.005266 5.942909 18 C 2.538949 6.268502 8.773735 4.115048 5.456187 19 C 8.173508 11.465308 12.342616 8.000892 9.421254 20 C 3.976222 7.543762 9.507658 4.791884 6.230385 21 C 4.690740 8.615619 10.867740 6.119005 7.231806 22 C 6.061744 9.834958 11.684912 6.998942 8.170433 23 C 6.750408 10.111260 11.286020 6.791763 8.238100 24 C 6.282667 9.220139 9.983572 5.626033 7.374842 25 C 4.970314 7.909961 9.023257 4.493829 6.325241 26 C 5.199213 2.365593 3.614185 2.346010 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941826 30 C 6.820824 2.344404 3.601030 4.776969 4.388192 31 C 5.519019 1.357241 4.053578 3.666246 3.354644 32 H 8.264893 6.219511 6.217063 4.910567 3.113062 33 H 6.230821 2.672158 5.813056 4.650954 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120255 10.554789 6.062927 6.844385 37 H 4.413351 8.617921 11.381228 6.625810 7.456253 38 H 6.757349 10.686993 12.732259 8.021305 9.016884 39 H 7.105371 9.668323 9.838945 5.800315 7.709912 40 H 4.910264 7.307709 8.011603 3.629740 5.812724 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901738 43 H 7.252870 2.556210 4.497958 5.741225 5.043755 44 H 3.699631 2.319879 6.397016 3.345311 2.052568 45 H 3.617299 3.891601 6.706827 2.576926 2.053897 46 H 4.227860 4.804230 5.416278 2.555832 5.204300 47 H 3.541555 4.577815 6.406878 3.897639 5.934005 48 H 4.647240 3.726992 4.682561 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676382 0.000000 9 N 9.783007 11.997297 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833374 0.000000 11 C 2.202429 1.316532 5.757191 11.721554 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210066 4.413988 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135380 10.288307 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433843 8.090439 2.300817 7.744265 7.690933 18 C 5.710566 7.604187 1.376174 6.844785 7.016963 19 C 8.855288 11.078845 6.466605 1.158954 9.960669 20 C 6.186062 8.270713 2.455428 5.378700 7.481500 21 C 7.164399 9.210795 3.726578 4.819529 8.417071 22 C 7.911282 10.037692 4.865505 3.500823 9.117676 23 C 7.799625 10.017804 5.071412 2.586639 8.976856 24 C 6.909337 9.159821 4.230095 3.503390 8.103277 25 C 6.047691 8.252077 2.851314 4.822609 7.313909 26 C 3.657755 4.167875 4.416632 11.330323 4.285462 27 C 4.038107 4.526792 5.178829 11.552563 4.491600 28 C 5.010364 4.954130 6.520972 12.879331 5.160727 29 C 5.603944 5.081535 7.184859 13.934196 5.624066 30 C 5.332543 4.753868 6.661157 13.758775 5.454153 31 C 4.410866 4.285672 5.338139 12.518358 4.806625 32 H 2.093596 2.144069 6.857730 10.847285 1.077169 33 H 3.225081 2.145468 6.092308 12.480946 3.138945 34 H 3.454148 5.367743 1.993138 8.157958 4.693499 35 H 5.072979 5.879993 3.315346 10.917315 6.017470 36 H 7.319848 8.950356 3.339854 7.701909 8.556302 37 H 7.536508 9.447188 4.069768 5.620790 8.769299 38 H 8.765185 10.843155 5.823341 3.479609 9.938086 39 H 7.111754 9.369703 4.865096 3.484920 8.239440 40 H 5.537697 7.720361 2.495060 5.635458 6.796347 41 H 3.975176 4.881311 4.934002 10.780672 4.541435 42 H 6.516902 5.768609 8.253554 14.943443 6.392992 43 H 6.087983 5.234871 7.413553 14.645063 6.118006 44 H 3.279277 3.905403 3.766911 10.645121 4.105479 45 H 2.600895 4.193050 2.688218 8.939086 3.801599 46 H 5.621116 7.058340 2.928425 9.534949 6.702692 47 H 6.657407 7.844355 3.442936 10.479392 7.722572 48 H 5.897780 6.796855 4.135521 11.231572 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642831 4.775075 3.904005 4.685363 18 C 6.701581 4.261759 4.243121 3.657464 4.328554 19 C 10.729659 8.843144 8.893758 8.885360 9.193361 20 C 7.539974 5.241861 5.256240 4.914150 5.440379 21 C 8.506308 6.291243 6.504431 6.129372 6.731573 22 C 9.463054 7.367361 7.566676 7.320519 7.834360 23 C 9.560929 7.552863 7.595341 7.511086 7.870382 24 C 8.712999 6.706133 6.560941 6.562503 6.804682 25 C 7.668852 5.507020 5.307284 5.204426 5.504014 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682252 4.707018 5.885202 34 H 4.664420 2.621647 1.920090 2.500077 3.033648 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928191 5.585000 5.825542 4.937371 5.690473 37 H 8.664022 6.453052 6.799809 6.301037 7.018431 38 H 10.278424 8.231796 8.528949 8.252397 8.813445 39 H 9.030711 7.162969 6.898038 7.032279 7.137710 40 H 7.144136 5.016941 4.583650 4.572012 4.725251 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040424 43 H 4.452461 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207092 46 H 6.166497 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276216 6.743219 27 C 4.831427 7.193722 6.540890 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754092 29 C 6.521386 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050878 31 C 4.495998 6.775072 6.558806 11.439565 7.717106 32 H 7.044163 8.467657 7.696363 10.057618 7.993654 33 H 5.482367 7.202630 7.028139 11.452173 8.019010 34 H 2.496699 4.242057 3.231402 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673099 8.597231 13.567628 9.808981 44 H 3.048897 4.665122 4.601959 9.545446 5.747028 45 H 2.623882 3.921982 3.447474 7.860577 4.309538 46 H 2.745581 4.788895 4.146487 8.476584 5.019929 47 H 2.700004 4.528834 4.396397 9.376467 5.559553 48 H 3.427346 5.714992 5.377458 10.154018 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055350 9.014338 7.910049 6.698279 27 C 8.711434 9.628102 9.391610 8.171416 7.077093 28 C 10.088317 11.009981 10.756323 9.517836 8.443340 29 C 10.818271 11.837003 11.712189 10.533776 9.381832 30 C 10.271402 11.383838 11.419648 10.339531 9.106164 31 C 8.914038 10.045527 10.136032 9.105260 7.844604 32 H 8.885853 9.449532 9.194985 8.331371 7.694767 33 H 8.971409 10.023970 10.224401 9.401910 8.275144 34 H 5.160361 6.037543 5.860439 4.727888 3.549546 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731254 7.454491 6.457835 42 H 11.893308 12.903495 12.753139 11.555274 10.422610 43 H 10.977783 12.140548 12.261848 11.232130 9.968853 44 H 6.694170 7.868489 8.214046 7.466065 6.219090 45 H 5.285903 6.338316 6.570767 5.815809 4.650877 46 H 6.373843 7.347607 7.216201 6.058015 4.837760 47 H 6.757771 7.899563 8.039806 7.069658 5.768736 48 H 7.786298 8.873261 8.855657 7.735911 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174329 5.768833 6.330427 6.324704 33 H 3.350746 4.241769 4.665104 4.385982 3.517367 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310952 9.147195 10.505887 11.120042 10.450262 38 H 10.030600 10.650346 12.032913 12.827358 12.325752 39 H 8.136465 8.216076 9.514974 10.625618 10.571175 40 H 5.880812 6.139316 7.486906 8.480697 8.301496 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615941 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335159 5.210195 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756719 9.312491 8.044128 5.277443 5.197338 37 H 9.075198 9.309875 9.029062 5.700686 6.818911 38 H 10.973191 10.250854 10.820526 7.063430 8.932391 39 H 9.408809 8.362824 9.784322 4.992114 8.045132 40 H 7.096827 7.194192 7.758510 2.737919 5.590520 41 H 3.357738 5.078014 4.935921 3.150638 4.414765 42 H 3.376615 7.020084 5.159062 6.903256 5.942123 43 H 2.128750 7.008744 3.760242 6.533407 4.522532 44 H 2.962870 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717798 2.380893 3.252346 46 H 4.351812 7.433067 6.367165 2.574657 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512795 48 H 3.200025 7.614897 5.754166 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843710 10.146971 7.394854 5.468597 42 H 10.990619 12.198424 13.898531 11.608677 9.502190 43 H 9.597988 11.071257 13.048328 11.517932 9.210480 44 H 5.527618 6.688053 8.668032 8.014663 5.811874 45 H 4.821181 5.458734 7.180133 6.351065 4.310287 46 H 5.805914 6.817161 8.371360 6.278945 3.955928 47 H 5.431184 6.953921 8.829539 7.477586 5.104209 48 H 6.719099 8.079156 9.864360 7.988287 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773346 4.901182 48 H 3.322474 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674632297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276346080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000037 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3404 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2246 2093. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000208 0.000001461 -0.000000161 2 9 0.000001363 0.000001666 0.000000613 3 9 0.000000412 0.000000327 0.000000144 4 8 -0.000000134 -0.000000211 -0.000000042 5 7 0.000001529 -0.000000036 0.000000591 6 7 0.000001506 -0.000001152 0.000000670 7 7 0.000002133 -0.000000675 0.000001104 8 7 -0.000000636 0.000000142 -0.000000104 9 7 -0.000002327 -0.000003383 -0.000001051 10 6 0.000001935 -0.000001399 0.000000987 11 6 0.000002026 0.000000028 0.000000918 12 6 0.000000868 0.000000089 0.000000432 13 6 0.000000419 0.000000494 0.000000124 14 6 -0.000000143 0.000001086 -0.000000052 15 6 -0.000000736 0.000001341 -0.000000357 16 6 -0.000000452 0.000000850 -0.000000299 17 6 -0.000000471 0.000000604 -0.000000348 18 6 -0.000000773 0.000000000 -0.000000247 19 6 -0.000002203 -0.000002774 -0.000001058 20 6 -0.000001167 -0.000000625 -0.000000586 21 6 -0.000001166 -0.000000864 -0.000000656 22 6 -0.000001433 -0.000001568 -0.000000689 23 6 -0.000001834 -0.000002015 -0.000000910 24 6 -0.000001778 -0.000001890 -0.000000822 25 6 -0.000001454 -0.000001197 -0.000000561 26 6 0.000000593 0.000000767 0.000000237 27 6 0.000000368 0.000000413 0.000000129 28 6 0.000000564 0.000000651 0.000000405 29 6 0.000001090 0.000001304 0.000000474 30 6 0.000001318 0.000001640 0.000000607 31 6 0.000001030 0.000001344 0.000000572 32 1 0.000002023 -0.000001839 0.000000950 33 1 0.000002339 0.000000494 0.000001108 34 1 -0.000000353 -0.000000314 -0.000000144 35 1 0.000000241 0.000001638 0.000000098 36 1 -0.000000688 0.000000740 -0.000000316 37 1 -0.000000955 -0.000000464 -0.000000440 38 1 -0.000001526 -0.000001700 -0.000000723 39 1 -0.000002009 -0.000002262 -0.000000904 40 1 -0.000001400 -0.000001044 -0.000000664 41 1 -0.000000026 -0.000000064 -0.000000029 42 1 0.000001257 0.000001495 0.000000579 43 1 0.000001693 0.000002115 0.000000794 44 1 0.000001206 0.000000721 0.000000560 45 1 0.000000747 -0.000000099 0.000000373 46 1 -0.000001103 0.000000816 -0.000000523 47 1 -0.000001083 0.000001778 -0.000000508 48 1 -0.000000603 0.000001567 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001114 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 0.000000045 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.77D-11 DEPred=-1.34D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.35168667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 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 0.000038 0.000004 NO Predicted change in Energy=-1.832044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092286 6.695088 2 9 0 -1.721945 11.017704 3.033576 3 9 0 2.311686 9.208293 -0.085586 4 8 0 1.182237 8.320710 4.471586 5 7 0 1.081375 11.279530 4.988730 6 7 0 2.355796 11.068388 5.374948 7 7 0 2.181671 13.006240 4.224091 8 7 0 -0.474761 7.323547 6.509806 9 7 0 3.565055 4.010547 12.040691 10 6 0 2.971510 12.130628 4.894052 11 6 0 0.999554 12.431914 4.301587 12 6 0 0.044968 10.310211 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252578 8.310133 4.388826 15 6 0 -1.247074 7.079944 3.480814 16 6 0 -1.420927 7.886509 5.817132 17 6 0 -2.169441 7.369964 8.065333 18 6 0 -0.874235 7.027263 7.792962 19 6 0 2.814059 4.523579 11.322375 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192536 6.308647 10.084393 22 6 0 0.700510 5.696748 10.942115 23 6 0 1.887080 5.154650 10.438776 24 6 0 2.164359 5.234330 9.071828 25 6 0 1.261855 5.845904 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306614 9.651821 0.684948 29 6 0 0.400638 10.547867 0.149015 30 6 0 -0.631535 11.001411 0.958252 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028134 12.282168 5.038540 33 1 0 0.071151 12.800432 3.897931 34 1 0 1.026359 7.880748 5.322886 35 1 0 -2.084112 8.960738 4.117920 36 1 0 -2.727432 7.222456 8.973519 37 1 0 -1.096369 6.741508 10.489474 38 1 0 0.491466 5.641225 12.000473 39 1 0 3.081861 4.815611 8.684643 40 1 0 1.469372 5.902912 7.163657 41 1 0 1.944195 8.496029 2.372371 42 1 0 0.507750 10.883018 -0.871659 43 1 0 -1.364382 11.708318 0.598537 44 1 0 -0.909881 10.827884 5.198377 45 1 0 0.190830 9.913824 6.237838 46 1 0 -0.389452 6.452566 3.715209 47 1 0 -2.156663 6.498613 3.621118 48 1 0 -1.184041 7.378476 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378410 3.427796 5.617149 3.005366 0.000000 6 N 6.183119 4.702400 5.768824 3.121384 1.348293 7 N 7.488892 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329649 12.576993 13.252701 9.030320 10.427700 10 C 7.350855 5.169961 5.811386 4.230301 2.075077 11 C 6.306615 3.318796 5.600063 4.118771 1.344191 12 C 3.965632 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753792 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230959 9.481426 5.005265 5.942895 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465304 12.342629 8.000897 9.421259 20 C 3.976221 7.543753 9.507665 4.791885 6.230381 21 C 4.690739 8.615586 10.867730 6.118987 7.231757 22 C 6.061743 9.834930 11.684906 6.998927 8.170392 23 C 6.750405 10.111254 11.286032 6.791767 8.238102 24 C 6.282664 9.220155 9.983602 5.626058 7.374888 25 C 4.970312 7.909978 9.023285 4.493857 6.325290 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820815 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264885 6.219498 6.217038 4.910571 3.113061 33 H 6.230792 2.672157 5.813077 4.650967 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120241 10.554792 6.062926 6.844370 37 H 4.413350 8.617866 11.381202 6.625775 7.456165 38 H 6.757349 10.686953 12.732243 8.021281 9.016819 39 H 7.105368 9.668355 9.838991 5.800357 7.709992 40 H 4.910260 7.307747 8.011651 3.629799 5.812819 41 H 6.505546 4.498513 2.585328 2.240095 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556210 4.497958 5.741225 5.043746 44 H 3.699608 2.319880 6.397017 3.345311 2.052568 45 H 3.617290 3.891601 6.706824 2.576925 2.053898 46 H 4.227866 4.804232 5.416292 2.555832 5.204303 47 H 3.541569 4.577812 6.406883 3.897638 5.934004 48 H 4.647248 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676386 0.000000 9 N 9.783025 11.997311 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833396 0.000000 11 C 2.202430 1.316532 5.757192 11.721559 2.080961 12 C 2.436013 3.585712 3.288426 9.918936 3.463417 13 C 3.210062 4.413991 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288307 6.730759 16 C 4.958177 6.459732 1.300751 8.866554 6.177227 17 C 6.433839 8.090421 2.300817 7.744261 7.690925 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855305 11.078857 6.466605 1.158954 9.960689 20 C 6.186068 8.270711 2.455428 5.378699 7.481505 21 C 7.164357 9.210741 3.726573 4.819529 8.417024 22 C 7.911248 10.037647 4.865502 3.500823 9.117638 23 C 7.799639 10.017812 5.071412 2.586639 8.976872 24 C 6.909400 9.159881 4.230099 3.503390 8.103347 25 C 6.047756 8.252137 2.851320 4.822609 7.313978 26 C 3.657742 4.167874 4.416633 11.330327 4.285453 27 C 4.038091 4.526795 5.178832 11.552572 4.491588 28 C 5.010344 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081528 7.184860 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758779 5.454135 31 C 4.410852 4.285665 5.338138 12.518359 4.806612 32 H 2.093596 2.144069 6.857741 10.847316 1.077169 33 H 3.225082 2.145468 6.092305 12.480944 3.138945 34 H 3.454152 5.367752 1.993141 8.157961 4.693505 35 H 5.072976 5.879988 3.315346 10.917315 6.017467 36 H 7.319844 8.950335 3.339854 7.701902 8.556292 37 H 7.536426 9.447086 4.069757 5.620791 8.769207 38 H 8.765125 10.843078 5.823335 3.479608 9.938018 39 H 7.111855 9.369806 4.865103 3.484919 8.239553 40 H 5.537813 7.720471 2.495071 5.635459 6.796468 41 H 3.975162 4.881318 4.934008 10.780685 4.541428 42 H 6.516880 5.768601 8.253556 14.943452 6.392970 43 H 6.087966 5.234858 7.413551 14.645064 6.117987 44 H 3.279278 3.905401 3.766903 10.645112 4.105479 45 H 2.600899 4.193049 2.688217 8.939081 3.801601 46 H 5.621115 7.058348 2.928422 9.534948 6.702696 47 H 6.657405 7.844356 3.442938 10.479395 7.722571 48 H 5.897770 6.796856 4.135519 11.231571 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059154 4.642816 4.775070 3.904006 4.685370 18 C 6.701570 4.261749 4.243118 3.657464 4.328557 19 C 10.729662 8.843140 8.893759 8.885360 9.193361 20 C 7.539966 5.241852 5.256238 4.914149 5.440381 21 C 8.506252 6.291199 6.504408 6.129365 6.731583 22 C 9.463007 7.367324 7.566657 7.320514 7.834369 23 C 9.560929 7.552857 7.595341 7.511086 7.870382 24 C 8.713046 6.706161 6.560962 6.562509 6.804675 25 C 7.668900 5.507053 5.307308 5.204433 5.504006 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084381 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664427 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928166 5.584985 5.825537 4.937372 5.690481 37 H 8.663923 6.452976 6.799767 6.301023 7.018444 38 H 10.278349 8.231741 8.528919 8.252389 8.813457 39 H 9.030795 7.163021 6.898074 7.032289 7.137697 40 H 7.144231 5.017011 4.583699 4.572024 4.725231 41 H 4.483906 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166505 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825329 8.127925 7.909868 12.698404 9.050875 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044166 8.467653 7.696368 10.057646 7.993664 33 H 5.482359 7.202602 7.028122 11.452170 8.018996 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830545 6.939757 42 H 7.578837 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597225 13.567629 9.808976 44 H 3.048887 4.665099 4.601942 9.545436 5.747013 45 H 2.623882 3.921969 3.447463 7.860571 4.309528 46 H 2.745581 4.788900 4.146488 8.476583 5.019929 47 H 2.700007 4.528848 4.396405 9.376470 5.559560 48 H 3.427346 5.714999 5.377459 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012765 9.055333 9.014340 7.910072 6.698303 27 C 8.711419 9.628091 9.391617 8.171442 7.077120 28 C 10.088302 11.009971 10.756331 9.517863 8.443366 29 C 10.818252 11.836988 11.712194 10.533801 9.381857 30 C 10.271377 11.383818 11.419648 10.339553 9.106186 31 C 8.914012 10.045506 10.136031 9.105280 7.844625 32 H 8.885811 9.449499 9.195008 8.331451 7.694844 33 H 8.971349 10.023919 10.224394 9.401947 8.275184 34 H 5.160344 6.037530 5.860442 4.727910 3.549574 35 H 6.797827 8.060856 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296117 9.100728 8.731264 7.454521 6.457865 42 H 11.893290 12.903481 12.753144 11.555300 10.422635 43 H 10.977756 12.140526 12.261846 11.232149 9.968873 44 H 6.694120 7.868447 8.214035 7.466085 6.219113 45 H 5.285854 6.338274 6.570759 5.815838 4.650912 46 H 6.373853 7.347616 7.216200 6.058004 4.837747 47 H 6.757796 7.899584 8.039810 7.069645 5.768720 48 H 7.786303 8.873265 8.855656 7.735904 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324682 33 H 3.350760 4.241787 4.665124 4.385998 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310911 9.147162 10.505854 11.120004 10.450217 38 H 10.030572 10.650324 12.032891 12.827332 12.325720 39 H 8.136504 8.216120 9.515018 10.625661 10.571213 40 H 5.880860 6.139366 7.486954 8.480742 8.301539 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771040 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756710 9.312486 8.044095 5.277443 5.197338 37 H 9.075151 9.309786 9.028959 5.700655 6.818894 38 H 10.973157 10.250788 10.820448 7.063408 8.932380 39 H 9.408846 8.362952 9.784393 4.992151 8.045143 40 H 7.096870 7.194323 7.758593 2.737980 5.590533 41 H 3.357738 5.078002 4.935940 3.150641 4.414765 42 H 3.376615 7.020055 5.159078 6.903258 5.942121 43 H 2.128750 7.008720 3.760248 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252351 46 H 4.351819 7.433070 6.367177 2.574656 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512793 48 H 3.200030 7.614887 5.754176 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843683 10.146955 7.394900 5.468650 42 H 10.990616 12.198387 13.898505 11.608720 9.502235 43 H 9.597978 11.071209 13.048292 11.517969 9.210521 44 H 5.527594 6.687971 8.667971 8.014705 5.811929 45 H 4.821168 5.458651 7.180073 6.351117 4.310362 46 H 5.805920 6.817176 8.371374 6.278926 3.955899 47 H 5.431199 6.953958 8.829569 7.477561 5.104171 48 H 6.719107 8.079164 9.864368 7.988276 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819614 6.074926 4.773342 4.901184 48 H 3.322473 5.107264 4.707025 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677865212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279578940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000043 0.000008 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3070 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1916 188. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000277 0.000001352 -0.000000061 2 9 0.000001282 0.000001728 0.000000628 3 9 0.000000328 0.000000346 0.000000205 4 8 -0.000000076 -0.000000194 -0.000000066 5 7 0.000001364 -0.000000545 0.000000799 6 7 0.000001172 -0.000000933 0.000000601 7 7 0.000002649 -0.000000659 0.000001148 8 7 -0.000000639 0.000000188 -0.000000496 9 7 -0.000002479 -0.000003330 -0.000001196 10 6 0.000001896 -0.000001093 0.000000809 11 6 0.000002134 -0.000000179 0.000001036 12 6 0.000001030 0.000000344 0.000000465 13 6 0.000000217 0.000000408 0.000000184 14 6 -0.000000073 0.000001124 -0.000000064 15 6 -0.000000790 0.000001325 -0.000000375 16 6 -0.000000191 0.000000834 0.000000006 17 6 -0.000000760 0.000000755 -0.000000231 18 6 -0.000000812 0.000000125 -0.000000540 19 6 -0.000002073 -0.000002760 -0.000000951 20 6 -0.000001105 -0.000000722 -0.000000495 21 6 -0.000001190 -0.000000891 -0.000000429 22 6 -0.000001565 -0.000001567 -0.000000729 23 6 -0.000001739 -0.000002128 -0.000000755 24 6 -0.000001723 -0.000001849 -0.000000794 25 6 -0.000001382 -0.000001169 -0.000000779 26 6 0.000000591 0.000000712 0.000000323 27 6 0.000000342 0.000000387 0.000000217 28 6 0.000000643 0.000000712 0.000000149 29 6 0.000001071 0.000001274 0.000000540 30 6 0.000001325 0.000001629 0.000000631 31 6 0.000001130 0.000001368 0.000000425 32 1 0.000001958 -0.000001865 0.000000936 33 1 0.000002194 0.000000567 0.000001023 34 1 -0.000000332 -0.000000353 -0.000000177 35 1 0.000000225 0.000001596 0.000000114 36 1 -0.000000709 0.000000751 -0.000000342 37 1 -0.000000955 -0.000000532 -0.000000453 38 1 -0.000001552 -0.000001731 -0.000000723 39 1 -0.000001934 -0.000002257 -0.000000944 40 1 -0.000001383 -0.000001008 -0.000000640 41 1 0.000000010 -0.000000104 0.000000023 42 1 0.000001261 0.000001482 0.000000602 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001242 0.000000733 0.000000590 45 1 0.000000723 -0.000000141 0.000000318 46 1 -0.000001085 0.000000824 -0.000000512 47 1 -0.000001056 0.000001780 -0.000000510 48 1 -0.000000603 0.000001551 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001114 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 0.000000050 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= 3.18D-11 DEPred=-1.83D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.11117365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 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-0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000041 0.000004 NO Predicted change in Energy=-2.215202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092290 6.695097 2 9 0 -1.721943 11.017715 3.033571 3 9 0 2.311671 9.208261 -0.085589 4 8 0 1.182230 8.320716 4.471591 5 7 0 1.081386 11.279531 4.988726 6 7 0 2.355801 11.068386 5.374961 7 7 0 2.181705 13.006223 4.224076 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565066 4.010549 12.040681 10 6 0 2.971530 12.130615 4.894058 11 6 0 0.999583 12.431907 4.301566 12 6 0 0.044970 10.310224 5.235653 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252584 8.310146 4.388835 15 6 0 -1.247089 7.079955 3.480825 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169446 7.369964 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523582 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192570 6.308578 10.084386 22 6 0 0.700479 5.696679 10.942105 23 6 0 1.887086 5.154652 10.438773 24 6 0 2.164396 5.234403 9.071835 25 6 0 1.261888 5.845976 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217011 9.191700 1.985633 28 6 0 1.306603 9.651800 0.684944 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717791 10.539232 2.255859 32 1 0 4.028152 12.282148 5.038556 33 1 0 0.071187 12.800426 3.897895 34 1 0 1.026351 7.880756 5.322891 35 1 0 -2.084117 8.960753 4.117931 36 1 0 -2.727438 7.222455 8.973523 37 1 0 -1.096432 6.741378 10.489463 38 1 0 0.491410 5.641100 12.000454 39 1 0 3.081926 4.815739 8.684655 40 1 0 1.469431 5.903037 7.163675 41 1 0 1.944182 8.496016 2.372373 42 1 0 0.507742 10.882991 -0.871668 43 1 0 -1.364382 11.708311 0.598527 44 1 0 -0.909874 10.827905 5.198369 45 1 0 0.190826 9.913839 6.237837 46 1 0 -0.389466 6.452577 3.715215 47 1 0 -2.156677 6.498626 3.621137 48 1 0 -1.184063 7.378485 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378425 3.427803 5.617155 3.005360 0.000000 6 N 6.183125 4.702412 5.768849 3.121384 1.348293 7 N 7.488913 4.539816 5.745834 4.797310 2.185601 8 N 2.551584 5.223648 7.403759 2.809680 4.514977 9 N 9.329652 12.576998 13.252684 9.030314 10.427696 10 C 7.350867 5.169975 5.811407 4.230295 2.075077 11 C 6.306640 3.318803 5.600054 4.118757 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063980 5.790596 2.436244 3.824204 15 C 3.753784 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230974 9.481422 5.005266 5.942910 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173508 11.465310 12.342614 8.000892 9.421256 20 C 3.976222 7.543764 9.507657 4.791883 6.230386 21 C 4.690740 8.615622 10.867740 6.119007 7.231811 22 C 6.061744 9.834961 11.684912 6.998943 8.170438 23 C 6.750408 10.111262 11.286018 6.791763 8.238101 24 C 6.282667 9.220139 9.983569 5.626031 7.374840 25 C 4.970315 7.909961 9.023254 4.493827 6.325238 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941827 30 C 6.820824 2.344404 3.601030 4.776969 4.388193 31 C 5.519020 1.357241 4.053578 3.666246 3.354645 32 H 8.264893 6.219514 6.217069 4.910567 3.113062 33 H 6.230825 2.672158 5.813051 4.650951 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444968 7.120257 10.554788 6.062927 6.844386 37 H 4.413351 8.617926 11.381230 6.625813 7.456262 38 H 6.757349 10.686998 12.732260 8.021307 9.016891 39 H 7.105371 9.668321 9.838940 5.800312 7.709907 40 H 4.910265 7.307706 8.011598 3.629735 5.812717 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901740 43 H 7.252871 2.556210 4.497958 5.741225 5.043757 44 H 3.699634 2.319879 6.397016 3.345311 2.052568 45 H 3.617298 3.891600 6.706828 2.576927 2.053897 46 H 4.227860 4.804229 5.416276 2.555832 5.204299 47 H 3.541555 4.577815 6.406877 3.897639 5.934005 48 H 4.647240 3.726991 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783006 11.997298 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833373 0.000000 11 C 2.202429 1.316532 5.757192 11.721556 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210067 4.413988 2.959539 9.974460 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288306 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177225 17 C 6.433842 8.090441 2.300817 7.744265 7.690933 18 C 5.710565 7.604188 1.376174 6.844785 7.016962 19 C 8.855288 11.078846 6.466605 1.158954 9.960668 20 C 6.186061 8.270714 2.455428 5.378700 7.481499 21 C 7.164402 9.210801 3.726579 4.819529 8.417074 22 C 7.911284 10.037698 4.865506 3.500823 9.117679 23 C 7.799624 10.017805 5.071412 2.586639 8.976856 24 C 6.909332 9.159817 4.230094 3.503390 8.103272 25 C 6.047686 8.252073 2.851314 4.822609 7.313903 26 C 3.657758 4.167875 4.416632 11.330323 4.285464 27 C 4.038111 4.526792 5.178828 11.552562 4.491602 28 C 5.010368 4.954130 6.520972 12.879330 5.160731 29 C 5.603948 5.081537 7.184858 13.934196 5.624071 30 C 5.332547 4.753871 6.661157 13.758776 5.454158 31 C 4.410870 4.285674 5.338139 12.518359 4.806629 32 H 2.093596 2.144069 6.857729 10.847283 1.077169 33 H 3.225081 2.145468 6.092310 12.480950 3.138945 34 H 3.454148 5.367742 1.993138 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319847 8.950358 3.339854 7.701909 8.556302 37 H 7.536514 9.447197 4.069769 5.620789 8.769307 38 H 8.765190 10.843164 5.823341 3.479609 9.938092 39 H 7.111746 9.369696 4.865095 3.484920 8.239431 40 H 5.537688 7.720351 2.495059 5.635458 6.796336 41 H 3.975179 4.881310 4.934001 10.780670 4.541436 42 H 6.516907 5.768611 8.253553 14.943442 6.392997 43 H 6.087987 5.234875 7.413553 14.645064 6.118011 44 H 3.279276 3.905404 3.766913 10.645124 4.105479 45 H 2.600895 4.193050 2.688219 8.939090 3.801598 46 H 5.621116 7.058338 2.928425 9.534947 6.702692 47 H 6.657407 7.844355 3.442935 10.479390 7.722573 48 H 5.897782 6.796855 4.135521 11.231571 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059178 4.642832 4.775076 3.904005 4.685362 18 C 6.701583 4.261761 4.243122 3.657464 4.328554 19 C 10.729661 8.843146 8.893758 8.885359 9.193359 20 C 7.539976 5.241863 5.256241 4.914150 5.440378 21 C 8.506315 6.291249 6.504434 6.129372 6.731572 22 C 9.463060 7.367366 7.566678 7.320520 7.834359 23 C 9.560931 7.552865 7.595342 7.511086 7.870380 24 C 8.712997 6.706133 6.560940 6.562502 6.804681 25 C 7.668849 5.507019 5.307283 5.204425 5.504014 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988705 3.631446 2.524607 3.556884 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599149 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885201 34 H 4.664419 2.621647 1.920090 2.500077 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928194 5.585002 5.825542 4.937371 5.690473 37 H 8.664033 6.453060 6.799814 6.301038 7.018429 38 H 10.278433 8.231803 8.528952 8.252398 8.813443 39 H 9.030706 7.162966 6.898035 7.032278 7.137710 40 H 7.144128 5.016937 4.583646 4.572010 4.725252 41 H 4.483893 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091804 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166495 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276216 6.743220 27 C 4.831426 7.193722 6.540889 10.560139 7.378068 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775073 6.558806 11.439566 7.717107 32 H 7.044162 8.467655 7.696361 10.057616 7.993652 33 H 5.482368 7.202635 7.028142 11.452177 8.019013 34 H 2.496698 4.242056 3.231402 7.103539 3.825669 35 H 2.116862 4.256751 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673101 8.597232 13.567629 9.808982 44 H 3.048899 4.665125 4.601962 9.545449 5.747032 45 H 2.623882 3.921982 3.447475 7.860580 4.309540 46 H 2.745581 4.788894 4.146486 8.476582 5.019928 47 H 2.700003 4.528833 4.396395 9.376464 5.559551 48 H 3.427346 5.714992 5.377457 10.154017 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055352 9.014339 7.910047 6.698277 27 C 8.711435 9.628103 9.391609 8.171413 7.077090 28 C 10.088318 11.009982 10.756322 9.517833 8.443337 29 C 10.818273 11.837005 11.712188 10.533774 9.381830 30 C 10.271404 11.383840 11.419648 10.339529 9.106162 31 C 8.914041 10.045530 10.136032 9.105258 7.844603 32 H 8.885856 9.449534 9.194983 8.331364 7.694760 33 H 8.971417 10.023977 10.224404 9.401908 8.275143 34 H 5.160362 6.037544 5.860439 4.727886 3.549544 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731252 7.454488 6.457832 42 H 11.893310 12.903496 12.753138 11.555272 10.422608 43 H 10.977786 12.140551 12.261849 11.232128 9.968852 44 H 6.694177 7.868495 8.214050 7.466066 6.219090 45 H 5.285909 6.338321 6.570770 5.815809 4.650876 46 H 6.373841 7.347605 7.216199 6.058015 4.837759 47 H 6.757768 7.899559 8.039804 7.069657 5.768735 48 H 7.786296 8.873259 8.855656 7.735910 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174629 5.174333 5.768838 6.330434 6.324710 33 H 3.350742 4.241764 4.665100 4.385978 3.517364 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105929 37 H 8.310956 9.147198 10.505890 11.120046 10.450266 38 H 10.030603 10.650348 12.032914 12.827361 12.325756 39 H 8.136462 8.216072 9.514969 10.625614 10.571171 40 H 5.880808 6.139311 7.486901 8.480693 8.301492 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771060 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335158 5.210193 0.000000 35 H 2.797455 7.017054 4.408723 3.506186 0.000000 36 H 7.756720 9.312490 8.044133 5.277443 5.197338 37 H 9.075202 9.309881 9.029074 5.700689 6.818913 38 H 10.973195 10.250858 10.820537 7.063432 8.932392 39 H 9.408806 8.362813 9.784317 4.992111 8.045130 40 H 7.096823 7.194181 7.758504 2.737914 5.590518 41 H 3.357738 5.078017 4.935917 3.150637 4.414765 42 H 3.376615 7.020091 5.159058 6.903256 5.942124 43 H 2.128750 7.008750 3.760240 6.533407 4.522532 44 H 2.962870 5.150191 2.558233 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433067 6.367163 2.574657 3.053682 47 H 4.501207 8.585471 6.689743 3.864960 2.512795 48 H 3.200025 7.614899 5.754163 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843712 10.146972 7.394850 5.468592 42 H 10.990619 12.198428 13.898534 11.608673 9.502186 43 H 9.597989 11.071262 13.048332 11.517929 9.210476 44 H 5.527621 6.688063 8.668040 8.014662 5.811871 45 H 4.821182 5.458742 7.180140 6.351063 4.310283 46 H 5.805914 6.817159 8.371358 6.278944 3.955929 47 H 5.431182 6.953917 8.829535 7.477586 5.104210 48 H 6.719098 8.079155 9.864358 7.988286 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187645 4.649093 4.322118 47 H 4.729273 6.819610 6.074926 4.773346 4.901181 48 H 3.322474 5.107257 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674002573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275716366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000049 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2257 2086. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000176 0.000001466 -0.000000174 2 9 0.000001373 0.000001663 0.000000608 3 9 0.000000419 0.000000327 0.000000139 4 8 -0.000000138 -0.000000207 -0.000000024 5 7 0.000001586 0.000000020 0.000000553 6 7 0.000001549 -0.000001176 0.000000685 7 7 0.000002066 -0.000000683 0.000001082 8 7 -0.000000652 0.000000146 -0.000000094 9 7 -0.000002310 -0.000003386 -0.000001035 10 6 0.000001927 -0.000001450 0.000001020 11 6 0.000002003 0.000000078 0.000000924 12 6 0.000000852 0.000000053 0.000000423 13 6 0.000000447 0.000000495 0.000000112 14 6 -0.000000165 0.000001092 -0.000000039 15 6 -0.000000732 0.000001340 -0.000000348 16 6 -0.000000494 0.000000844 -0.000000354 17 6 -0.000000459 0.000000587 -0.000000354 18 6 -0.000000776 -0.000000014 -0.000000189 19 6 -0.000002222 -0.000002775 -0.000001075 20 6 -0.000001170 -0.000000619 -0.000000570 21 6 -0.000001169 -0.000000859 -0.000000684 22 6 -0.000001421 -0.000001567 -0.000000689 23 6 -0.000001837 -0.000002006 -0.000000920 24 6 -0.000001780 -0.000001901 -0.000000819 25 6 -0.000001461 -0.000001198 -0.000000544 26 6 0.000000598 0.000000779 0.000000227 27 6 0.000000383 0.000000412 0.000000111 28 6 0.000000563 0.000000634 0.000000440 29 6 0.000001092 0.000001312 0.000000463 30 6 0.000001312 0.000001647 0.000000599 31 6 0.000001002 0.000001349 0.000000589 32 1 0.000002032 -0.000001836 0.000000950 33 1 0.000002352 0.000000488 0.000001117 34 1 -0.000000344 -0.000000312 -0.000000137 35 1 0.000000243 0.000001639 0.000000097 36 1 -0.000000678 0.000000742 -0.000000314 37 1 -0.000000947 -0.000000459 -0.000000441 38 1 -0.000001522 -0.000001696 -0.000000719 39 1 -0.000002015 -0.000002263 -0.000000900 40 1 -0.000001401 -0.000001047 -0.000000669 41 1 -0.000000034 -0.000000056 -0.000000038 42 1 0.000001258 0.000001498 0.000000574 43 1 0.000001694 0.000002114 0.000000796 44 1 0.000001196 0.000000713 0.000000555 45 1 0.000000752 -0.000000090 0.000000378 46 1 -0.000001106 0.000000815 -0.000000526 47 1 -0.000001086 0.000001777 -0.000000508 48 1 -0.000000603 0.000001570 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001115 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 0.000000057 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.00D-11 DEPred=-2.22D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.41139362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76821 D16 0.71941 0.00000 0.00000 0.00002 0.00002 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00002 0.00002 -0.45903 D19 -2.50782 0.00000 0.00000 0.00002 0.00002 -2.50781 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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 0.000047 0.000004 NO Predicted change in Energy=-2.878330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092285 6.695087 2 9 0 -1.721946 11.017703 3.033577 3 9 0 2.311688 9.208298 -0.085585 4 8 0 1.182238 8.320709 4.471586 5 7 0 1.081373 11.279529 4.988730 6 7 0 2.355795 11.068388 5.374945 7 7 0 2.181666 13.006242 4.224094 8 7 0 -0.474761 7.323544 6.509804 9 7 0 3.565053 4.010547 12.040692 10 6 0 2.971508 12.130630 4.894051 11 6 0 0.999550 12.431915 4.301591 12 6 0 0.044968 10.310209 5.235656 13 6 0 0.064279 9.133266 4.230942 14 6 0 -1.252577 8.310131 4.388825 15 6 0 -1.247072 7.079942 3.480812 16 6 0 -1.420927 7.886507 5.817130 17 6 0 -2.169440 7.369964 8.065333 18 6 0 -0.874234 7.027262 7.792961 19 6 0 2.814058 4.523579 11.322376 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192532 6.308657 10.084394 22 6 0 0.700514 5.696758 10.942117 23 6 0 1.887079 5.154650 10.438776 24 6 0 2.164354 5.234321 9.071827 25 6 0 1.261850 5.845894 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191713 1.985633 28 6 0 1.306615 9.651824 0.684948 29 6 0 0.400639 10.547870 0.149016 30 6 0 -0.631534 11.001413 0.958254 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028131 12.282170 5.038537 33 1 0 0.071146 12.800433 3.897938 34 1 0 1.026360 7.880747 5.322886 35 1 0 -2.084111 8.960735 4.117918 36 1 0 -2.727431 7.222457 8.973518 37 1 0 -1.096360 6.741526 10.489475 38 1 0 0.491474 5.641242 12.000476 39 1 0 3.081853 4.815593 8.684641 40 1 0 1.469364 5.902895 7.163654 41 1 0 1.944196 8.496031 2.372370 42 1 0 0.507751 10.883022 -0.871657 43 1 0 -1.364382 11.708320 0.598539 44 1 0 -0.909882 10.827881 5.198378 45 1 0 0.190831 9.913821 6.237838 46 1 0 -0.389451 6.452564 3.715208 47 1 0 -2.156661 6.498612 3.621115 48 1 0 -1.184038 7.378475 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832622 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378408 3.427794 5.617148 3.005366 0.000000 6 N 6.183118 4.702398 5.768819 3.121384 1.348293 7 N 7.488889 4.539802 5.745835 4.797325 2.185601 8 N 2.551585 5.223642 7.403767 2.809683 4.514979 9 N 9.329649 12.576991 13.252703 9.030320 10.427700 10 C 7.350854 5.169959 5.811382 4.230302 2.075077 11 C 6.306611 3.318794 5.600065 4.118773 1.344191 12 C 3.965630 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063976 5.790599 2.436244 3.824204 15 C 3.753793 3.991426 5.469357 2.902186 5.033091 16 C 1.732903 4.200377 7.107854 2.962345 4.296551 17 C 1.712921 6.230956 9.481426 5.005265 5.942892 18 C 2.538949 6.268490 8.773740 4.115048 5.456179 19 C 8.173505 11.465302 12.342631 8.000897 9.421259 20 C 3.976221 7.543752 9.507666 4.791885 6.230380 21 C 4.690739 8.615581 10.867728 6.118984 7.231749 22 C 6.061743 9.834926 11.684905 6.998925 8.170386 23 C 6.750405 10.111253 11.286033 6.791767 8.238101 24 C 6.282663 9.220157 9.983607 5.626061 7.374894 25 C 4.970311 7.909981 9.023290 4.493861 6.325297 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660050 28 C 7.500375 4.068643 1.341868 4.015714 4.606810 29 C 7.731748 3.612035 2.345549 4.925012 4.941817 30 C 6.820814 2.344404 3.601030 4.776970 4.388182 31 C 5.519008 1.357241 4.053578 3.666246 3.354636 32 H 8.264884 6.219496 6.217033 4.910572 3.113061 33 H 6.230786 2.672157 5.813082 4.650970 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353311 6.087181 3.347200 4.019379 36 H 2.444970 7.120238 10.554792 6.062925 6.844367 37 H 4.413350 8.617857 11.381198 6.625769 7.456151 38 H 6.757349 10.686947 12.732240 8.021277 9.016808 39 H 7.105368 9.668359 9.838998 5.800363 7.710003 40 H 4.910259 7.307753 8.011658 3.629807 5.812833 41 H 6.505547 4.498513 2.585328 2.240095 3.916333 42 H 8.755657 4.498949 2.583950 5.964111 5.901729 43 H 7.252858 2.556210 4.497958 5.741225 5.043744 44 H 3.699604 2.319880 6.397018 3.345311 2.052568 45 H 3.617288 3.891601 6.706824 2.576925 2.053898 46 H 4.227867 4.804233 5.416294 2.555832 5.204304 47 H 3.541571 4.577812 6.406885 3.897638 5.934004 48 H 4.647249 3.726997 4.682565 3.260513 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676386 0.000000 9 N 9.783027 11.997312 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833398 0.000000 11 C 2.202430 1.316531 5.757192 11.721559 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210061 4.413992 2.959539 9.974461 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886926 3.135379 10.288308 6.730758 16 C 4.958178 6.459731 1.300751 8.866554 6.177227 17 C 6.433839 8.090418 2.300817 7.744261 7.690924 18 C 5.710568 7.604179 1.376174 6.844783 7.016963 19 C 8.855307 11.078858 6.466605 1.158954 9.960691 20 C 6.186069 8.270710 2.455428 5.378699 7.481506 21 C 7.164351 9.210732 3.726572 4.819529 8.417017 22 C 7.911243 10.037640 4.865501 3.500823 9.117633 23 C 7.799640 10.017812 5.071412 2.586639 8.976874 24 C 6.909409 9.159890 4.230100 3.503390 8.103357 25 C 6.047765 8.252146 2.851321 4.822609 7.313988 26 C 3.657739 4.167874 4.416633 11.330327 4.285451 27 C 4.038087 4.526795 5.178833 11.552573 4.491586 28 C 5.010339 4.954128 6.520977 12.879343 5.160706 29 C 5.603919 5.081526 7.184861 13.934205 5.624042 30 C 5.332521 4.753856 6.661157 13.758779 5.454131 31 C 4.410849 4.285663 5.338137 12.518359 4.806609 32 H 2.093596 2.144069 6.857743 10.847320 1.077169 33 H 3.225082 2.145468 6.092304 12.480943 3.138945 34 H 3.454152 5.367754 1.993142 8.157961 4.693507 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319843 8.950332 3.339854 7.701901 8.556291 37 H 7.536414 9.447070 4.069755 5.620791 8.769194 38 H 8.765116 10.843066 5.823334 3.479608 9.938007 39 H 7.111870 9.369821 4.865104 3.484919 8.239570 40 H 5.537830 7.720488 2.495073 5.635459 6.796486 41 H 3.975159 4.881319 4.934009 10.780686 4.541426 42 H 6.516875 5.768599 8.253556 14.943453 6.392966 43 H 6.087962 5.234855 7.413551 14.645064 6.117982 44 H 3.279278 3.905401 3.766901 10.645109 4.105478 45 H 2.600900 4.193049 2.688217 8.939079 3.801601 46 H 5.621115 7.058350 2.928422 9.534949 6.702697 47 H 6.657405 7.844356 3.442938 10.479397 7.722571 48 H 5.897768 6.796856 4.135519 11.231571 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059150 4.642813 4.775069 3.904006 4.685371 18 C 6.701568 4.261747 4.243117 3.657464 4.328558 19 C 10.729662 8.843139 8.893759 8.885360 9.193361 20 C 7.539965 5.241850 5.256237 4.914149 5.440382 21 C 8.506243 6.291191 6.504404 6.129364 6.731584 22 C 9.462999 7.367318 7.566654 7.320513 7.834370 23 C 9.560928 7.552856 7.595341 7.511086 7.870382 24 C 8.713053 6.706165 6.560965 6.562509 6.804674 25 C 7.668907 5.507057 5.307311 5.204434 5.504005 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988717 3.631445 2.524608 3.556886 3.573080 28 C 4.572013 4.768036 3.792937 4.697692 4.577418 29 C 4.599152 5.104595 4.333169 5.071151 5.083536 30 C 3.985559 4.385383 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682262 4.707019 5.885211 34 H 4.664429 2.621646 1.920090 2.500079 3.033647 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928162 5.584982 5.825536 4.937372 5.690483 37 H 8.663907 6.452964 6.799761 6.301021 7.018447 38 H 10.278337 8.231732 8.528915 8.252388 8.813459 39 H 9.030807 7.163028 6.898079 7.032291 7.137696 40 H 7.144245 5.017021 4.583706 4.572026 4.725229 41 H 4.483909 3.885449 2.719273 3.784179 3.663079 42 H 5.422493 6.151549 5.412470 6.114834 6.040432 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166507 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540892 10.560150 7.378072 28 C 6.074135 8.471123 7.884686 11.904879 8.754096 29 C 6.521386 8.909122 8.511749 12.921325 9.526841 30 C 5.825329 8.127924 7.909868 12.698404 9.050875 31 C 4.495994 6.775062 6.558799 11.439565 7.717101 32 H 7.044167 8.467653 7.696369 10.057650 7.993666 33 H 5.482358 7.202596 7.028118 11.452168 8.018993 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596148 2.931924 37 H 4.821528 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158584 5.872344 4.619220 2.667326 3.396753 40 H 3.755213 4.025694 2.674450 4.583196 2.142991 41 H 4.854065 7.113357 6.283601 9.830546 6.939758 42 H 7.578838 9.968888 9.583965 13.944749 10.595664 43 H 6.468628 8.673088 8.597224 13.567628 9.808975 44 H 3.048886 4.665094 4.601938 9.545433 5.747009 45 H 2.623883 3.921967 3.447461 7.860569 4.309525 46 H 2.745581 4.788901 4.146489 8.476583 5.019930 47 H 2.700007 4.528850 4.396407 9.376472 5.559562 48 H 3.427346 5.715000 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012761 9.055330 9.014340 7.910075 6.698306 27 C 8.711417 9.628089 9.391618 8.171446 7.077124 28 C 10.088300 11.009969 10.756332 9.517867 8.443370 29 C 10.818249 11.836986 11.712194 10.533805 9.381861 30 C 10.271374 11.383815 11.419648 10.339556 9.106189 31 C 8.914008 10.045502 10.136030 9.105282 7.844628 32 H 8.885805 9.449494 9.195011 8.331463 7.694856 33 H 8.971339 10.023910 10.224392 9.401952 8.275189 34 H 5.160342 6.037528 5.860442 4.727913 3.549578 35 H 6.797825 8.060855 8.379134 7.515107 6.143219 36 H 2.914582 4.237209 5.264647 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731266 7.454525 6.457870 42 H 11.893287 12.903478 12.753145 11.555303 10.422639 43 H 10.977752 12.140522 12.261846 11.232152 9.968876 44 H 6.694111 7.868439 8.214032 7.466086 6.219115 45 H 5.285845 6.338267 6.570757 5.815841 4.650916 46 H 6.373855 7.347618 7.216200 6.058003 4.837745 47 H 6.757800 7.899587 8.039812 7.069643 5.768718 48 H 7.786305 8.873267 8.855656 7.735904 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174611 5.174309 5.768804 6.330396 6.324677 33 H 3.350763 4.241792 4.665128 4.386002 3.517382 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235578 8.262398 9.532877 9.935544 9.105919 37 H 8.310905 9.147157 10.505849 11.119998 10.450210 38 H 10.030567 10.650321 12.032888 12.827328 12.325715 39 H 8.136510 8.216126 9.515024 10.625667 10.571219 40 H 5.880866 6.139373 7.486961 8.480749 8.301545 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359575 3.615954 4.721692 5.487576 5.324605 47 H 3.997810 4.616204 5.527939 5.915382 5.449042 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771036 0.000000 33 H 2.903766 4.150578 0.000000 34 H 4.417716 5.335167 5.210203 0.000000 35 H 2.797451 7.017049 4.408718 3.506188 0.000000 36 H 7.756709 9.312486 8.044089 5.277443 5.197338 37 H 9.075144 9.309773 9.028942 5.700650 6.818892 38 H 10.973152 10.250778 10.820435 7.063405 8.932379 39 H 9.408851 8.362971 9.784403 4.992156 8.045144 40 H 7.096876 7.194342 7.758605 2.737988 5.590535 41 H 3.357738 5.078000 4.935945 3.150641 4.414765 42 H 3.376615 7.020049 5.159081 6.903258 5.942121 43 H 2.128750 7.008715 3.760250 6.533407 4.522528 44 H 2.962872 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351820 7.433070 6.367180 2.574656 3.053682 47 H 4.501208 8.585469 6.689746 3.864963 2.512793 48 H 3.200030 7.614886 5.754179 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294777 4.942075 4.287950 0.000000 40 H 4.757093 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843679 10.146952 7.394907 5.468658 42 H 10.990615 12.198381 13.898501 11.608727 9.502242 43 H 9.597976 11.071201 13.048287 11.517974 9.210527 44 H 5.527590 6.687958 8.667961 8.014710 5.811937 45 H 4.821165 5.458638 7.180063 6.351124 4.310372 46 H 5.805921 6.817178 8.371376 6.278925 3.955896 47 H 5.431201 6.953964 8.829574 7.477558 5.104167 48 H 6.719108 8.079166 9.864369 7.988275 5.618649 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380071 6.439974 6.187656 4.649091 4.322117 47 H 4.729279 6.819615 6.074926 4.773342 4.901185 48 H 3.322473 5.107266 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678560508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280274226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000056 0.000009 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 206. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000298 0.000001342 -0.000000044 2 9 0.000001272 0.000001730 0.000000634 3 9 0.000000319 0.000000346 0.000000211 4 8 -0.000000072 -0.000000199 -0.000000081 5 7 0.000001306 -0.000000610 0.000000850 6 7 0.000001119 -0.000000907 0.000000578 7 7 0.000002732 -0.000000649 0.000001177 8 7 -0.000000617 0.000000190 -0.000000528 9 7 -0.000002499 -0.000003325 -0.000001215 10 6 0.000001901 -0.000001032 0.000000771 11 6 0.000002157 -0.000000240 0.000001025 12 6 0.000001053 0.000000389 0.000000475 13 6 0.000000187 0.000000404 0.000000197 14 6 -0.000000050 0.000001122 -0.000000076 15 6 -0.000000795 0.000001325 -0.000000383 16 6 -0.000000158 0.000000842 0.000000058 17 6 -0.000000787 0.000000778 -0.000000223 18 6 -0.000000820 0.000000139 -0.000000587 19 6 -0.000002055 -0.000002757 -0.000000936 20 6 -0.000001099 -0.000000732 -0.000000502 21 6 -0.000001190 -0.000000896 -0.000000393 22 6 -0.000001578 -0.000001569 -0.000000731 23 6 -0.000001731 -0.000002140 -0.000000739 24 6 -0.000001719 -0.000001839 -0.000000793 25 6 -0.000001368 -0.000001169 -0.000000803 26 6 0.000000584 0.000000702 0.000000333 27 6 0.000000328 0.000000387 0.000000237 28 6 0.000000646 0.000000731 0.000000106 29 6 0.000001067 0.000001266 0.000000554 30 6 0.000001330 0.000001621 0.000000641 31 6 0.000001159 0.000001364 0.000000405 32 1 0.000001947 -0.000001869 0.000000936 33 1 0.000002176 0.000000576 0.000001010 34 1 -0.000000339 -0.000000354 -0.000000186 35 1 0.000000224 0.000001593 0.000000115 36 1 -0.000000716 0.000000749 -0.000000345 37 1 -0.000000961 -0.000000539 -0.000000453 38 1 -0.000001557 -0.000001736 -0.000000727 39 1 -0.000001926 -0.000002256 -0.000000949 40 1 -0.000001381 -0.000001003 -0.000000636 41 1 0.000000019 -0.000000112 0.000000033 42 1 0.000001261 0.000001479 0.000000607 43 1 0.000001696 0.000002114 0.000000789 44 1 0.000001253 0.000000740 0.000000595 45 1 0.000000716 -0.000000150 0.000000312 46 1 -0.000001082 0.000000825 -0.000000509 47 1 -0.000001052 0.000001781 -0.000000510 48 1 -0.000000602 0.000001548 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001116 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 0.000000064 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= 4.37D-11 DEPred=-2.88D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.95901069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46952 0.53048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.639699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092288 6.695092 2 9 0 -1.721944 11.017709 3.033573 3 9 0 2.311679 9.208278 -0.085587 4 8 0 1.182234 8.320713 4.471589 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355798 11.068388 5.374954 7 7 0 2.181687 13.006232 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565060 4.010547 12.040686 10 6 0 2.971519 12.130622 4.894055 11 6 0 0.999567 12.431911 4.301577 12 6 0 0.044969 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388830 15 6 0 -1.247081 7.079949 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169443 7.369964 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814063 4.523580 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192552 6.308615 10.084390 22 6 0 0.700496 5.696716 10.942110 23 6 0 1.887082 5.154650 10.438774 24 6 0 2.164376 5.234364 9.071831 25 6 0 1.261870 5.845937 8.221757 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306609 9.651811 0.684946 29 6 0 0.400635 10.547857 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028142 12.282159 5.038548 33 1 0 0.071168 12.800429 3.897914 34 1 0 1.026355 7.880752 5.322889 35 1 0 -2.084114 8.960745 4.117925 36 1 0 -2.727434 7.222456 8.973521 37 1 0 -1.096398 6.741448 10.489469 38 1 0 0.491440 5.641167 12.000464 39 1 0 3.081891 4.815670 8.684648 40 1 0 1.469399 5.902970 7.163665 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507746 10.883005 -0.871663 43 1 0 -1.364382 11.708315 0.598532 44 1 0 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6.230966 9.481424 5.005265 5.942901 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465307 12.342622 8.000895 9.421258 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615603 10.867734 6.118996 7.231782 22 C 6.061743 9.834945 11.684909 6.998935 8.170413 23 C 6.750406 10.111258 11.286025 6.791765 8.238102 24 C 6.282665 9.220148 9.983587 5.626045 7.374866 25 C 4.970313 7.909970 9.023271 4.493843 6.325266 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776969 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264888 6.219506 6.217053 4.910569 3.113062 33 H 6.230807 2.672158 5.813064 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120248 10.554790 6.062926 6.844377 37 H 4.413351 8.617894 11.381215 6.625793 7.456210 38 H 6.757349 10.686974 12.732250 8.021293 9.016852 39 H 7.105370 9.668339 9.838967 5.800336 7.709953 40 H 4.910262 7.307728 8.011626 3.629769 5.812772 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699620 2.319879 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706826 2.576926 2.053897 46 H 4.227864 4.804231 5.416284 2.555832 5.204301 47 H 3.541563 4.577814 6.406880 3.897638 5.934004 48 H 4.647244 3.726994 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783016 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833386 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210064 4.413990 2.959539 9.974461 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288306 6.730759 16 C 4.958175 6.459733 1.300751 8.866554 6.177226 17 C 6.433840 8.090430 2.300817 7.744263 7.690928 18 C 5.710566 7.604184 1.376174 6.844784 7.016962 19 C 8.855297 11.078852 6.466605 1.158954 9.960679 20 C 6.186065 8.270713 2.455428 5.378699 7.481502 21 C 7.164378 9.210769 3.726576 4.819529 8.417047 22 C 7.911265 10.037671 4.865503 3.500823 9.117657 23 C 7.799632 10.017809 5.071412 2.586639 8.976864 24 C 6.909369 9.159852 4.230097 3.503390 8.103312 25 C 6.047723 8.252107 2.851317 4.822609 7.313943 26 C 3.657750 4.167875 4.416633 11.330325 4.285459 27 C 4.038100 4.526793 5.178830 11.552567 4.491595 28 C 5.010355 4.954129 6.520974 12.879336 5.160720 29 C 5.603935 5.081532 7.184859 13.934200 5.624058 30 C 5.332536 4.753864 6.661157 13.758777 5.454146 31 C 4.410861 4.285669 5.338138 12.518359 4.806620 32 H 2.093596 2.144069 6.857735 10.847301 1.077169 33 H 3.225082 2.145468 6.092307 12.480947 3.138945 34 H 3.454150 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319845 8.950345 3.339854 7.701905 8.556296 37 H 7.536467 9.447137 4.069763 5.620790 8.769253 38 H 8.765155 10.843118 5.823338 3.479608 9.938052 39 H 7.111805 9.369755 4.865099 3.484919 8.239497 40 H 5.537755 7.720416 2.495065 5.635458 6.796407 41 H 3.975171 4.881314 4.934005 10.780678 4.541432 42 H 6.516893 5.768606 8.253555 14.943447 6.392983 43 H 6.087976 5.234866 7.413552 14.645064 6.117998 44 H 3.279277 3.905402 3.766908 10.645118 4.105479 45 H 2.600897 4.193050 2.688219 8.939085 3.801599 46 H 5.621116 7.058343 2.928423 9.534947 6.702694 47 H 6.657406 7.844355 3.442937 10.479392 7.722572 48 H 5.897776 6.796855 4.135519 11.231571 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059165 4.642823 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328555 19 C 10.729662 8.843143 8.893759 8.885360 9.193360 20 C 7.539971 5.241857 5.256239 4.914149 5.440379 21 C 8.506281 6.291222 6.504420 6.129368 6.731577 22 C 9.463032 7.367344 7.566667 7.320517 7.834364 23 C 9.560931 7.552861 7.595342 7.511086 7.870381 24 C 8.713024 6.706148 6.560952 6.562506 6.804678 25 C 7.668877 5.507037 5.307296 5.204429 5.504009 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928179 5.584992 5.825539 4.937371 5.690477 37 H 8.663974 6.453015 6.799789 6.301030 7.018437 38 H 10.278388 8.231770 8.528934 8.252393 8.813450 39 H 9.030754 7.162996 6.898056 7.032284 7.137703 40 H 7.144184 5.016977 4.583675 4.572018 4.725241 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909124 8.511750 12.921321 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439565 7.717104 32 H 7.044164 8.467654 7.696365 10.057632 7.993659 33 H 5.482363 7.202617 7.028131 11.452174 8.019004 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872348 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939753 42 H 7.578837 9.968890 9.583965 13.944744 10.595664 43 H 6.468630 8.673095 8.597228 13.567629 9.808979 44 H 3.048893 4.665111 4.601951 9.545443 5.747022 45 H 2.623882 3.921975 3.447469 7.860576 4.309534 46 H 2.745581 4.788898 4.146487 8.476582 5.019928 47 H 2.700005 4.528841 4.396400 9.376467 5.559556 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012776 9.055342 9.014340 7.910060 6.698291 27 C 8.711427 9.628096 9.391613 8.171429 7.077106 28 C 10.088309 11.009976 10.756327 9.517849 8.443353 29 C 10.818261 11.836996 11.712191 10.533788 9.381844 30 C 10.271390 11.383828 11.419648 10.339542 9.106175 31 C 8.914025 10.045517 10.136032 9.105270 7.844615 32 H 8.885831 9.449515 9.194996 8.331411 7.694805 33 H 8.971381 10.023946 10.224399 9.401930 8.275165 34 H 5.160353 6.037537 5.860441 4.727899 3.549560 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100731 8.731259 7.454506 6.457850 42 H 11.893299 12.903488 12.753141 11.555287 10.422622 43 H 10.977770 12.140537 12.261847 11.232140 9.968863 44 H 6.694146 7.868469 8.214042 7.466076 6.219103 45 H 5.285879 6.338296 6.570764 5.815825 4.650895 46 H 6.373847 7.347611 7.216199 6.058009 4.837752 47 H 6.757783 7.899572 8.039807 7.069650 5.768727 48 H 7.786300 8.873262 8.855656 7.735907 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330417 6.324695 33 H 3.350751 4.241776 4.665112 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532877 9.935546 9.105924 37 H 8.310932 9.147179 10.505871 11.120023 10.450240 38 H 10.030586 10.650335 12.032902 12.827345 12.325737 39 H 8.136484 8.216098 9.514995 10.625639 10.571194 40 H 5.880836 6.139340 7.486929 8.480719 8.301517 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756715 9.312487 8.044112 5.277443 5.197338 37 H 9.075175 9.309830 9.029012 5.700670 6.818903 38 H 10.973175 10.250820 10.820489 7.063419 8.932386 39 H 9.408828 8.362888 9.784358 4.992132 8.045137 40 H 7.096848 7.194257 7.758552 2.737949 5.590526 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020072 5.159068 6.903257 5.942122 43 H 2.128750 7.008734 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351815 7.433068 6.367170 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614893 5.754170 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757104 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843696 10.146962 7.394877 5.468623 42 H 10.990617 12.198406 13.898518 11.608698 9.502212 43 H 9.597983 11.071234 13.048311 11.517950 9.210500 44 H 5.527607 6.688014 8.668003 8.014685 5.811903 45 H 4.821174 5.458693 7.180104 6.351093 4.310326 46 H 5.805917 6.817168 8.371366 6.278934 3.955913 47 H 5.431191 6.953939 8.829553 7.477572 5.104189 48 H 6.719103 8.079160 9.864363 7.988280 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676067640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277781399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000030 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3451 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2360 573. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000222 0.000001414 -0.000000141 2 9 0.000001338 0.000001691 0.000000610 3 9 0.000000371 0.000000339 0.000000171 4 8 -0.000000102 -0.000000198 -0.000000060 5 7 0.000001459 -0.000000184 0.000000627 6 7 0.000001439 -0.000001094 0.000000669 7 7 0.000002234 -0.000000673 0.000001097 8 7 -0.000000620 0.000000126 -0.000000213 9 7 -0.000002372 -0.000003375 -0.000001093 10 6 0.000001922 -0.000001316 0.000000943 11 6 0.000002086 0.000000004 0.000000959 12 6 0.000000902 0.000000167 0.000000446 13 6 0.000000340 0.000000447 0.000000150 14 6 -0.000000111 0.000001105 -0.000000046 15 6 -0.000000765 0.000001326 -0.000000371 16 6 -0.000000422 0.000000887 -0.000000219 17 6 -0.000000523 0.000000653 -0.000000314 18 6 -0.000000784 0.000000028 -0.000000286 19 6 -0.000002109 -0.000002792 -0.000000972 20 6 -0.000001162 -0.000000648 -0.000000582 21 6 -0.000001175 -0.000000855 -0.000000627 22 6 -0.000001542 -0.000001533 -0.000000681 23 6 -0.000001803 -0.000002053 -0.000000889 24 6 -0.000001761 -0.000001870 -0.000000880 25 6 -0.000001460 -0.000001182 -0.000000614 26 6 0.000000621 0.000000734 0.000000250 27 6 0.000000359 0.000000402 0.000000163 28 6 0.000000612 0.000000656 0.000000321 29 6 0.000001088 0.000001292 0.000000493 30 6 0.000001309 0.000001645 0.000000616 31 6 0.000001039 0.000001369 0.000000531 32 1 0.000002010 -0.000001848 0.000000944 33 1 0.000002311 0.000000509 0.000001092 34 1 -0.000000343 -0.000000334 -0.000000151 35 1 0.000000234 0.000001619 0.000000106 36 1 -0.000000698 0.000000749 -0.000000330 37 1 -0.000000943 -0.000000487 -0.000000437 38 1 -0.000001528 -0.000001707 -0.000000701 39 1 -0.000001976 -0.000002275 -0.000000916 40 1 -0.000001391 -0.000001042 -0.000000654 41 1 -0.000000020 -0.000000073 -0.000000010 42 1 0.000001260 0.000001493 0.000000582 43 1 0.000001694 0.000002115 0.000000792 44 1 0.000001223 0.000000726 0.000000572 45 1 0.000000742 -0.000000120 0.000000360 46 1 -0.000001091 0.000000818 -0.000000516 47 1 -0.000001070 0.000001781 -0.000000507 48 1 -0.000000602 0.000001561 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003375 RMS 0.000001113 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 0.000000026 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= -2.36D-11 DEPred=-2.64D-11 R= 8.96D-01 Trust test= 8.96D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.32645267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 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D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.523858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092292 6.695090 2 9 0 -1.721947 11.017702 3.033574 3 9 0 2.311690 9.208295 -0.085584 4 8 0 1.182238 8.320713 4.471588 5 7 0 1.081371 11.279533 4.988730 6 7 0 2.355792 11.068394 5.374949 7 7 0 2.181664 13.006244 4.224091 8 7 0 -0.474761 7.323545 6.509805 9 7 0 3.565052 4.010538 12.040688 10 6 0 2.971505 12.130635 4.894053 11 6 0 0.999549 12.431917 4.301586 12 6 0 0.044966 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252576 8.310131 4.388826 15 6 0 -1.247070 7.079942 3.480815 16 6 0 -1.420926 7.886509 5.817132 17 6 0 -2.169438 7.369970 8.065335 18 6 0 -0.874233 7.027265 7.792963 19 6 0 2.814057 4.523572 11.322373 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192531 6.308656 10.084394 22 6 0 0.700514 5.696754 10.942116 23 6 0 1.887079 5.154645 10.438774 24 6 0 2.164353 5.234317 9.071825 25 6 0 1.261850 5.845893 8.221750 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217023 9.191713 1.985635 28 6 0 1.306616 9.651822 0.684949 29 6 0 0.400640 10.547866 0.149015 30 6 0 -0.631534 11.001409 0.958251 31 6 0 -0.717789 10.539230 2.255862 32 1 0 4.028128 12.282176 5.038542 33 1 0 0.071145 12.800432 3.897929 34 1 0 1.026360 7.880749 5.322887 35 1 0 -2.084111 8.960735 4.117918 36 1 0 -2.727428 7.222465 8.973522 37 1 0 -1.096358 6.741525 10.489476 38 1 0 0.491475 5.641238 12.000475 39 1 0 3.081851 4.815589 8.684638 40 1 0 1.469363 5.902895 7.163653 41 1 0 1.944197 8.496032 2.372373 42 1 0 0.507752 10.883017 -0.871659 43 1 0 -1.364382 11.708315 0.598535 44 1 0 -0.909884 10.827884 5.198376 45 1 0 0.190828 9.913825 6.237838 46 1 0 -0.389447 6.452565 3.715212 47 1 0 -2.156658 6.498610 3.621119 48 1 0 -1.184036 7.378473 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832622 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778208 0.000000 5 N 5.378404 3.427795 5.617149 3.005366 0.000000 6 N 6.183113 4.702399 5.768824 3.121384 1.348293 7 N 7.488886 4.539803 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403765 2.809683 4.514981 9 N 9.329649 12.576995 13.252700 9.030320 10.427707 10 C 7.350849 5.169960 5.811386 4.230302 2.075077 11 C 6.306608 3.318795 5.600063 4.118771 1.344191 12 C 3.965627 2.910616 5.887940 2.415636 1.440378 13 C 3.993354 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753795 3.991427 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296550 17 C 1.712920 6.230957 9.481425 5.005264 5.942890 18 C 2.538949 6.268492 8.773739 4.115047 5.456179 19 C 8.173506 11.465306 12.342628 8.000898 9.421265 20 C 3.976221 7.543754 9.507664 4.791884 6.230382 21 C 4.690739 8.615585 10.867726 6.118983 7.231752 22 C 6.061743 9.834930 11.684903 6.998925 8.170390 23 C 6.750405 10.111256 11.286030 6.791767 8.238107 24 C 6.282663 9.220159 9.983603 5.626061 7.374899 25 C 4.970311 7.909982 9.023287 4.493861 6.325301 26 C 5.199206 2.365593 3.614185 2.346011 2.877619 27 C 6.351654 3.615239 2.342758 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606811 29 C 7.731748 3.612035 2.345549 4.925012 4.941818 30 C 6.820813 2.344404 3.601030 4.776970 4.388183 31 C 5.519007 1.357241 4.053578 3.666246 3.354637 32 H 8.264879 6.219498 6.217038 4.910572 3.113062 33 H 6.230785 2.672156 5.813077 4.650967 2.126861 34 H 4.165291 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120238 10.554791 6.062924 6.844364 37 H 4.413351 8.617861 11.381197 6.625769 7.456154 38 H 6.757349 10.686951 12.732238 8.021277 9.016813 39 H 7.105368 9.668361 9.838994 5.800363 7.710008 40 H 4.910259 7.307754 8.011655 3.629807 5.812836 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252858 2.556211 4.497958 5.741225 5.043746 44 H 3.699601 2.319881 6.397018 3.345311 2.052568 45 H 3.617283 3.891602 6.706824 2.576925 2.053898 46 H 4.227869 4.804233 5.416293 2.555832 5.204303 47 H 3.541575 4.577813 6.406884 3.897638 5.934004 48 H 4.647251 3.726997 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676388 0.000000 9 N 9.783033 11.997320 7.608336 0.000000 10 C 1.318605 1.356241 6.131518 10.833405 0.000000 11 C 2.202430 1.316531 5.757194 11.721567 2.080961 12 C 2.436013 3.585712 3.288428 9.918940 3.463417 13 C 3.210062 4.413991 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465137 10.012344 5.717898 15 C 5.698781 6.886925 3.135376 10.288303 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433835 8.090416 2.300817 7.744261 7.690920 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855312 11.078865 6.466605 1.158954 9.960697 20 C 6.186070 8.270713 2.455428 5.378699 7.481508 21 C 7.164352 9.210736 3.726572 4.819529 8.417019 22 C 7.911246 10.037645 4.865501 3.500823 9.117636 23 C 7.799644 10.017818 5.071411 2.586639 8.976879 24 C 6.909413 9.159895 4.230099 3.503390 8.103361 25 C 6.047769 8.252149 2.851320 4.822609 7.313991 26 C 3.657742 4.167874 4.416633 11.330328 4.285453 27 C 4.038091 4.526795 5.178832 11.552572 4.491589 28 C 5.010344 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081527 7.184861 13.934204 5.624046 30 C 5.332525 4.753857 6.661157 13.758780 5.454134 31 C 4.410852 4.285664 5.338138 12.518361 4.806611 32 H 2.093596 2.144069 6.857744 10.847327 1.077169 33 H 3.225082 2.145468 6.092306 12.480951 3.138945 34 H 3.454154 5.367754 1.993142 8.157962 4.693508 35 H 5.072977 5.879988 3.315347 10.917316 6.017467 36 H 7.319838 8.950329 3.339854 7.701902 8.556286 37 H 7.536414 9.447074 4.069756 5.620791 8.769195 38 H 8.765119 10.843072 5.823335 3.479608 9.938011 39 H 7.111876 9.369827 4.865103 3.484919 8.239576 40 H 5.537834 7.720490 2.495072 5.635459 6.796489 41 H 3.975163 4.881318 4.934008 10.780684 4.541428 42 H 6.516880 5.768599 8.253556 14.943452 6.392970 43 H 6.087965 5.234856 7.413552 14.645066 6.117985 44 H 3.279278 3.905401 3.766904 10.645116 4.105478 45 H 2.600899 4.193050 2.688220 8.939086 3.801601 46 H 5.621116 7.058349 2.928419 9.534942 6.702697 47 H 6.657405 7.844356 3.442935 10.479390 7.722572 48 H 5.897770 6.796856 4.135517 11.231566 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059149 4.642812 4.775068 3.904006 4.685371 18 C 6.701569 4.261748 4.243117 3.657463 4.328556 19 C 10.729669 8.843144 8.893760 8.885359 9.193357 20 C 7.539968 5.241853 5.256238 4.914149 5.440379 21 C 8.506248 6.291195 6.504405 6.129364 6.731582 22 C 9.463005 7.367322 7.566656 7.320513 7.834367 23 C 9.560935 7.552861 7.595342 7.511085 7.870378 24 C 8.713058 6.706169 6.560966 6.562508 6.804669 25 C 7.668911 5.507061 5.307312 5.204433 5.504000 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083536 30 C 3.985558 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120547 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664429 2.621647 1.920090 2.500078 3.033645 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928160 5.584980 5.825534 4.937372 5.690483 37 H 8.663912 6.452968 6.799762 6.301021 7.018445 38 H 10.278344 8.231736 8.528916 8.252388 8.813456 39 H 9.030812 7.163033 6.898080 7.032289 7.137690 40 H 7.144248 5.017024 4.583707 4.572024 4.725224 41 H 4.483906 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151549 5.412470 6.114834 6.040431 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169161 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018468 2.496352 3.709270 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276220 6.743218 27 C 4.831428 7.193721 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884685 11.904877 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698405 9.050876 31 C 4.495994 6.775062 6.558800 11.439567 7.717102 32 H 7.044166 8.467648 7.696368 10.057656 7.993667 33 H 5.482358 7.202597 7.028121 11.452176 8.018997 34 H 2.496701 4.242056 3.231402 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872344 4.619220 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283599 9.830544 6.939756 42 H 7.578837 9.968887 9.583965 13.944748 10.595664 43 H 6.468628 8.673088 8.597224 13.567630 9.808976 44 H 3.048886 4.665094 4.601940 9.545440 5.747014 45 H 2.623882 3.921964 3.447463 7.860575 4.309529 46 H 2.745581 4.788901 4.146487 8.476577 5.019926 47 H 2.700007 4.528851 4.396405 9.376465 5.559558 48 H 3.427346 5.715000 5.377459 10.154012 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012762 9.055331 9.014341 7.910075 6.698306 27 C 8.711416 9.628088 9.391617 8.171444 7.077122 28 C 10.088299 11.009968 10.756330 9.517864 8.443368 29 C 10.818249 11.836986 11.712193 10.533803 9.381859 30 C 10.271375 11.383816 11.419649 10.339555 9.106188 31 C 8.914009 10.045504 10.136032 9.105283 7.844628 32 H 8.885805 9.449497 9.195015 8.331467 7.694859 33 H 8.971345 10.023917 10.224399 9.401957 8.275193 34 H 5.160341 6.037528 5.860442 4.727913 3.549578 35 H 6.797826 8.060855 8.379135 7.515107 6.143219 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296113 9.100725 8.731263 7.454522 6.457867 42 H 11.893287 12.903478 12.753144 11.555302 10.422637 43 H 10.977754 12.140524 12.261847 11.232153 9.968876 44 H 6.694116 7.868445 8.214038 7.466092 6.219120 45 H 5.285849 6.338272 6.570763 5.815847 4.650921 46 H 6.373851 7.347613 7.216194 6.057997 4.837739 47 H 6.757796 7.899583 8.039806 7.069637 5.768713 48 H 7.786302 8.873263 8.855652 7.735898 6.465818 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324681 33 H 3.350759 4.241787 4.665123 4.385998 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235578 8.262397 9.532876 9.935543 9.105919 37 H 8.310906 9.147157 10.505850 11.119999 10.450212 38 H 10.030568 10.650320 12.032887 12.827328 12.325717 39 H 8.136509 8.216124 9.515021 10.625665 10.571218 40 H 5.880866 6.139371 7.486958 8.480747 8.301544 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335168 5.210203 0.000000 35 H 2.797451 7.017050 4.408718 3.506187 0.000000 36 H 7.756708 9.312480 8.044089 5.277442 5.197339 37 H 9.075146 9.309773 9.028949 5.700650 6.818894 38 H 10.973154 10.250780 10.820443 7.063405 8.932380 39 H 9.408851 8.362977 9.784408 4.992156 8.045144 40 H 7.096876 7.194346 7.758607 2.737988 5.590534 41 H 3.357738 5.078003 4.935941 3.150640 4.414765 42 H 3.376615 7.020054 5.159077 6.903258 5.942121 43 H 2.128750 7.008719 3.760247 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380892 3.252352 46 H 4.351820 7.433071 6.367177 2.574654 3.053682 47 H 4.501208 8.585470 6.689745 3.864961 2.512793 48 H 3.200031 7.614888 5.754176 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843678 10.146950 7.394904 5.468655 42 H 10.990615 12.198382 13.898501 11.608724 9.502239 43 H 9.597976 11.071204 13.048290 11.517974 9.210526 44 H 5.527589 6.687963 8.667967 8.014715 5.811940 45 H 4.821162 5.458641 7.180068 6.351130 4.310377 46 H 5.805921 6.817176 8.371372 6.278917 3.955889 47 H 5.431203 6.953962 8.829570 7.477551 5.104160 48 H 6.719109 8.079165 9.864367 7.988269 5.618644 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439973 6.187655 4.649091 4.322116 47 H 4.729278 6.819615 6.074927 4.773342 4.901184 48 H 3.322472 5.107265 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678091595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279805310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000023 0.000006 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2261 268. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000273 0.000001377 -0.000000072 2 9 0.000001296 0.000001715 0.000000630 3 9 0.000000349 0.000000338 0.000000189 4 8 -0.000000089 -0.000000198 -0.000000051 5 7 0.000001392 -0.000000472 0.000000797 6 7 0.000001201 -0.000000966 0.000000588 7 7 0.000002607 -0.000000654 0.000001169 8 7 -0.000000652 0.000000200 -0.000000442 9 7 -0.000002468 -0.000003326 -0.000001185 10 6 0.000001899 -0.000001130 0.000000825 11 6 0.000002117 -0.000000179 0.000001001 12 6 0.000001023 0.000000310 0.000000464 13 6 0.000000248 0.000000435 0.000000160 14 6 -0.000000084 0.000001118 -0.000000068 15 6 -0.000000778 0.000001330 -0.000000369 16 6 -0.000000209 0.000000806 -0.000000030 17 6 -0.000000727 0.000000724 -0.000000253 18 6 -0.000000814 0.000000116 -0.000000517 19 6 -0.000002088 -0.000002771 -0.000000964 20 6 -0.000001105 -0.000000709 -0.000000493 21 6 -0.000001176 -0.000000901 -0.000000442 22 6 -0.000001526 -0.000001577 -0.000000733 23 6 -0.000001775 -0.000002096 -0.000000788 24 6 -0.000001729 -0.000001859 -0.000000773 25 6 -0.000001379 -0.000001177 -0.000000748 26 6 0.000000576 0.000000733 0.000000315 27 6 0.000000348 0.000000392 0.000000201 28 6 0.000000617 0.000000713 0.000000187 29 6 0.000001070 0.000001281 0.000000534 30 6 0.000001330 0.000001624 0.000000629 31 6 0.000001127 0.000001354 0.000000437 32 1 0.000001963 -0.000001861 0.000000940 33 1 0.000002202 0.000000561 0.000001027 34 1 -0.000000335 -0.000000347 -0.000000169 35 1 0.000000227 0.000001606 0.000000110 36 1 -0.000000705 0.000000750 -0.000000336 37 1 -0.000000963 -0.000000523 -0.000000452 38 1 -0.000001548 -0.000001731 -0.000000733 39 1 -0.000001947 -0.000002251 -0.000000935 40 1 -0.000001384 -0.000001008 -0.000000645 41 1 0.000000007 -0.000000100 0.000000013 42 1 0.000001259 0.000001482 0.000000601 43 1 0.000001697 0.000002113 0.000000791 44 1 0.000001232 0.000000730 0.000000583 45 1 0.000000726 -0.000000131 0.000000324 46 1 -0.000001091 0.000000824 -0.000000514 47 1 -0.000001063 0.000001777 -0.000000510 48 1 -0.000000605 0.000001556 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001114 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 0.000000042 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= -5.28D-11 DEPred=-7.52D-12 R= 7.01D+00 Trust test= 7.01D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.16147431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11575 D5 1.20418 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71942 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 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-0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.779310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092290 6.695095 2 9 0 -1.721944 11.017713 3.033571 3 9 0 2.311674 9.208267 -0.085588 4 8 0 1.182232 8.320716 4.471590 5 7 0 1.081383 11.279532 4.988727 6 7 0 2.355799 11.068388 5.374960 7 7 0 2.181697 13.006227 4.224079 8 7 0 -0.474764 7.323558 6.509812 9 7 0 3.565064 4.010547 12.040682 10 6 0 2.971525 12.130619 4.894058 11 6 0 0.999577 12.431909 4.301570 12 6 0 0.044969 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252583 8.310143 4.388833 15 6 0 -1.247085 7.079953 3.480823 16 6 0 -1.420930 7.886521 5.817139 17 6 0 -2.169444 7.369965 8.065338 18 6 0 -0.874237 7.027267 7.792967 19 6 0 2.814066 4.523580 11.322369 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192562 6.308594 10.084387 22 6 0 0.700487 5.696694 10.942107 23 6 0 1.887084 5.154651 10.438773 24 6 0 2.164387 5.234386 9.071833 25 6 0 1.261880 5.845959 8.221760 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217013 9.191702 1.985633 28 6 0 1.306606 9.651804 0.684945 29 6 0 0.400633 10.547850 0.149009 30 6 0 -0.631536 11.001404 0.958246 31 6 0 -0.717790 10.539231 2.255859 32 1 0 4.028148 12.282153 5.038555 33 1 0 0.071179 12.800427 3.897901 34 1 0 1.026352 7.880755 5.322891 35 1 0 -2.084116 8.960750 4.117928 36 1 0 -2.727436 7.222456 8.973523 37 1 0 -1.096417 6.741407 10.489466 38 1 0 0.491423 5.641127 12.000458 39 1 0 3.081911 4.815709 8.684652 40 1 0 1.469417 5.903009 7.163671 41 1 0 1.944185 8.496019 2.372373 42 1 0 0.507744 10.882996 -0.871667 43 1 0 -1.364382 11.708312 0.598528 44 1 0 -0.909877 10.827901 5.198370 45 1 0 0.190826 9.913837 6.237838 46 1 0 -0.389462 6.452575 3.715214 47 1 0 -2.156673 6.498623 3.621133 48 1 0 -1.184058 7.378483 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832638 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378421 3.427802 5.617154 3.005361 0.000000 6 N 6.183122 4.702410 5.768845 3.121384 1.348293 7 N 7.488908 4.539814 5.745835 4.797313 2.185601 8 N 2.551584 5.223647 7.403760 2.809681 4.514978 9 N 9.329651 12.576998 13.252687 9.030315 10.427698 10 C 7.350863 5.169973 5.811404 4.230297 2.075077 11 C 6.306634 3.318802 5.600055 4.118760 1.344191 12 C 3.965643 2.910617 5.887942 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753786 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107850 2.962344 4.296552 17 C 1.712920 6.230971 9.481423 5.005266 5.942906 18 C 2.538949 6.268501 8.773735 4.115048 5.456186 19 C 8.173508 11.465309 12.342616 8.000893 9.421258 20 C 3.976222 7.543762 9.507658 4.791884 6.230385 21 C 4.690740 8.615615 10.867737 6.119002 7.231799 22 C 6.061744 9.834955 11.684910 6.998939 8.170428 23 C 6.750407 10.111261 11.286020 6.791763 8.238102 24 C 6.282666 9.220143 9.983575 5.626037 7.374852 25 C 4.970314 7.909965 9.023260 4.493833 6.325251 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606817 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388192 31 C 5.519018 1.357241 4.053578 3.666246 3.354644 32 H 8.264890 6.219511 6.217065 4.910568 3.113062 33 H 6.230818 2.672158 5.813055 4.650954 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120254 10.554789 6.062926 6.844382 37 H 4.413351 8.617914 11.381224 6.625804 7.456240 38 H 6.757349 10.686989 12.732255 8.021301 9.016875 39 H 7.105371 9.668329 9.838950 5.800322 7.709927 40 H 4.910264 7.307715 8.011609 3.629749 5.812740 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901738 43 H 7.252869 2.556210 4.497958 5.741225 5.043755 44 H 3.699628 2.319879 6.397016 3.345311 2.052568 45 H 3.617295 3.891601 6.706828 2.576926 2.053897 46 H 4.227862 4.804230 5.416278 2.555832 5.204299 47 H 3.541558 4.577815 6.406878 3.897639 5.934005 48 H 4.647242 3.726992 4.682561 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676383 0.000000 9 N 9.783011 11.997302 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833379 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210066 4.413988 2.959539 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886923 3.135379 10.288305 6.730760 16 C 4.958174 6.459734 1.300751 8.866554 6.177225 17 C 6.433840 8.090436 2.300817 7.744264 7.690930 18 C 5.710565 7.604186 1.376174 6.844785 7.016962 19 C 8.855292 11.078849 6.466605 1.158954 9.960673 20 C 6.186062 8.270714 2.455428 5.378699 7.481500 21 C 7.164391 9.210788 3.726578 4.819529 8.417063 22 C 7.911276 10.037687 4.865505 3.500823 9.117669 23 C 7.799627 10.017807 5.071412 2.586639 8.976859 24 C 6.909348 9.159832 4.230095 3.503390 8.103289 25 C 6.047702 8.252088 2.851315 4.822609 7.313920 26 C 3.657755 4.167875 4.416632 11.330324 4.285463 27 C 4.038108 4.526793 5.178829 11.552563 4.491601 28 C 5.010365 4.954131 6.520973 12.879332 5.160728 29 C 5.603944 5.081536 7.184859 13.934197 5.624067 30 C 5.332544 4.753869 6.661157 13.758777 5.454154 31 C 4.410867 4.285672 5.338139 12.518359 4.806626 32 H 2.093596 2.144069 6.857731 10.847290 1.077169 33 H 3.225081 2.145468 6.092309 12.480950 3.138945 34 H 3.454149 5.367744 1.993138 8.157958 4.693500 35 H 5.072979 5.879993 3.315346 10.917315 6.017471 36 H 7.319845 8.950352 3.339854 7.701908 8.556299 37 H 7.536494 9.447173 4.069766 5.620790 8.769284 38 H 8.765175 10.843145 5.823340 3.479609 9.938075 39 H 7.111772 9.369721 4.865097 3.484919 8.239459 40 H 5.537717 7.720379 2.495061 5.635458 6.796366 41 H 3.975177 4.881312 4.934002 10.780673 4.541436 42 H 6.516903 5.768610 8.253554 14.943444 6.392993 43 H 6.087984 5.234872 7.413553 14.645064 6.118007 44 H 3.279277 3.905403 3.766912 10.645123 4.105479 45 H 2.600895 4.193050 2.688220 8.939089 3.801599 46 H 5.621116 7.058340 2.928424 9.534946 6.702693 47 H 6.657407 7.844355 3.442935 10.479389 7.722573 48 H 5.897780 6.796856 4.135520 11.231570 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059173 4.642829 4.775074 3.904005 4.685364 18 C 6.701580 4.261759 4.243121 3.657464 4.328554 19 C 10.729662 8.843146 8.893758 8.885359 9.193359 20 C 7.539975 5.241861 5.256240 4.914149 5.440378 21 C 8.506301 6.291238 6.504428 6.129370 6.731574 22 C 9.463049 7.367358 7.566674 7.320518 7.834360 23 C 9.560932 7.552864 7.595342 7.511086 7.870380 24 C 8.713009 6.706140 6.560945 6.562503 6.804679 25 C 7.668861 5.507027 5.307289 5.204427 5.504011 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826905 3.682252 4.707017 5.885202 34 H 4.664421 2.621647 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928188 5.584998 5.825541 4.937371 5.690475 37 H 8.664009 6.453042 6.799803 6.301035 7.018432 38 H 10.278415 8.231789 8.528945 8.252396 8.813445 39 H 9.030727 7.162980 6.898044 7.032280 7.137706 40 H 7.144152 5.016955 4.583658 4.572013 4.725246 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040424 43 H 4.452461 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276217 6.743219 27 C 4.831427 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904869 8.754092 29 C 6.521385 8.909125 8.511750 12.921318 9.526840 30 C 5.825332 8.127932 7.909872 12.698403 9.050878 31 C 4.495998 6.775071 6.558805 11.439566 7.717106 32 H 7.044163 8.467654 7.696362 10.057622 7.993654 33 H 5.482367 7.202628 7.028138 11.452177 8.019010 34 H 2.496699 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724494 2.720696 4.572129 2.154556 38 H 6.850717 5.055123 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583965 13.944741 10.595663 43 H 6.468631 8.673098 8.597230 13.567629 9.808981 44 H 3.048897 4.665119 4.601958 9.545448 5.747029 45 H 2.623882 3.921979 3.447473 7.860580 4.309538 46 H 2.745581 4.788896 4.146487 8.476581 5.019927 47 H 2.700004 4.528836 4.396397 9.376464 5.559552 48 H 3.427346 5.714993 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012783 9.055347 9.014339 7.910053 6.698283 27 C 8.711431 9.628099 9.391610 8.171419 7.077096 28 C 10.088314 11.009979 10.756324 9.517839 8.443343 29 C 10.818268 11.837001 11.712189 10.533779 9.381836 30 C 10.271399 11.383836 11.419648 10.339535 9.106167 31 C 8.914035 10.045525 10.136032 9.105263 7.844608 32 H 8.885845 9.449525 9.194988 8.331384 7.694779 33 H 8.971403 10.023966 10.224403 9.401918 8.275153 34 H 5.160358 6.037541 5.860440 4.727891 3.549551 35 H 6.797834 8.060861 8.379135 7.515101 6.143212 36 H 2.914576 4.237208 5.264654 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296124 9.100733 8.731254 7.454495 6.457839 42 H 11.893305 12.903492 12.753139 11.555277 10.422614 43 H 10.977780 12.140546 12.261848 11.232133 9.968857 44 H 6.694165 7.868486 8.214048 7.466071 6.219097 45 H 5.285897 6.338312 6.570769 5.815817 4.650885 46 H 6.373843 7.347607 7.216198 6.058011 4.837756 47 H 6.757773 7.899563 8.039804 7.069652 5.768730 48 H 7.786298 8.873260 8.855655 7.735908 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768834 6.330429 6.324705 33 H 3.350745 4.241768 4.665103 4.385981 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936683 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105927 37 H 8.310946 9.147189 10.505882 11.120036 10.450256 38 H 10.030596 10.650342 12.032909 12.827354 12.325748 39 H 8.136471 8.216082 9.514979 10.625624 10.571181 40 H 5.880819 6.139323 7.486912 8.480703 8.301502 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615941 4.721678 5.487563 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771057 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335160 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756718 9.312487 8.044125 5.277443 5.197338 37 H 9.075191 9.309858 9.029049 5.700681 6.818909 38 H 10.973187 10.250841 10.820518 7.063426 8.932389 39 H 9.408815 8.362845 9.784335 4.992120 8.045133 40 H 7.096834 7.194213 7.758525 2.737929 5.590521 41 H 3.357738 5.078015 4.935921 3.150638 4.414765 42 H 3.376615 7.020086 5.159061 6.903256 5.942123 43 H 2.128750 7.008745 3.760241 6.533407 4.522532 44 H 2.962870 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351813 7.433067 6.367165 2.574656 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512795 48 H 3.200026 7.614898 5.754165 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278094 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843705 10.146967 7.394860 5.468604 42 H 10.990619 12.198419 13.898527 11.608683 9.502196 43 H 9.597987 11.071251 13.048324 11.517938 9.210486 44 H 5.527615 6.688043 8.668025 8.014673 5.811885 45 H 4.821178 5.458722 7.180125 6.351077 4.310302 46 H 5.805916 6.817162 8.371361 6.278939 3.955921 47 H 5.431186 6.953925 8.829541 7.477578 5.104200 48 H 6.719100 8.079157 9.864360 7.988283 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649093 4.322117 47 H 4.729273 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674599708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276313494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000040 -0.000009 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2529 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3234 2944. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000179 0.000001450 -0.000000155 2 9 0.000001359 0.000001672 0.000000612 3 9 0.000000407 0.000000331 0.000000150 4 8 -0.000000134 -0.000000212 -0.000000029 5 7 0.000001576 -0.000000053 0.000000551 6 7 0.000001506 -0.000001137 0.000000699 7 7 0.000002134 -0.000000695 0.000001059 8 7 -0.000000657 0.000000162 -0.000000163 9 7 -0.000002331 -0.000003377 -0.000001056 10 6 0.000001924 -0.000001416 0.000001005 11 6 0.000001996 0.000000070 0.000000970 12 6 0.000000869 0.000000080 0.000000421 13 6 0.000000427 0.000000484 0.000000131 14 6 -0.000000163 0.000001092 -0.000000041 15 6 -0.000000732 0.000001340 -0.000000347 16 6 -0.000000440 0.000000841 -0.000000313 17 6 -0.000000511 0.000000615 -0.000000329 18 6 -0.000000783 -0.000000002 -0.000000236 19 6 -0.000002197 -0.000002782 -0.000001053 20 6 -0.000001157 -0.000000638 -0.000000550 21 6 -0.000001183 -0.000000858 -0.000000661 22 6 -0.000001445 -0.000001564 -0.000000685 23 6 -0.000001821 -0.000002023 -0.000000887 24 6 -0.000001765 -0.000001895 -0.000000830 25 6 -0.000001461 -0.000001185 -0.000000584 26 6 0.000000594 0.000000769 0.000000247 27 6 0.000000380 0.000000410 0.000000120 28 6 0.000000575 0.000000641 0.000000402 29 6 0.000001090 0.000001307 0.000000470 30 6 0.000001313 0.000001646 0.000000598 31 6 0.000001019 0.000001349 0.000000571 32 1 0.000002025 -0.000001840 0.000000948 33 1 0.000002336 0.000000497 0.000001107 34 1 -0.000000345 -0.000000309 -0.000000150 35 1 0.000000242 0.000001634 0.000000099 36 1 -0.000000678 0.000000742 -0.000000318 37 1 -0.000000945 -0.000000468 -0.000000446 38 1 -0.000001526 -0.000001702 -0.000000716 39 1 -0.000002000 -0.000002264 -0.000000905 40 1 -0.000001401 -0.000001042 -0.000000662 41 1 -0.000000028 -0.000000062 -0.000000030 42 1 0.000001258 0.000001496 0.000000578 43 1 0.000001693 0.000002114 0.000000796 44 1 0.000001203 0.000000715 0.000000559 45 1 0.000000748 -0.000000092 0.000000367 46 1 -0.000001108 0.000000816 -0.000000527 47 1 -0.000001084 0.000001778 -0.000000510 48 1 -0.000000602 0.000001567 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001114 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 0.000000044 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= 1.36D-11 DEPred=-1.78D-11 R=-7.67D-01 Trust test=-7.67D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.14733100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-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 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.636370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092289 6.695089 2 9 0 -1.721946 11.017703 3.033575 3 9 0 2.311688 9.208295 -0.085585 4 8 0 1.182238 8.320712 4.471587 5 7 0 1.081373 11.279531 4.988730 6 7 0 2.355794 11.068391 5.374948 7 7 0 2.181667 13.006242 4.224092 8 7 0 -0.474761 7.323545 6.509805 9 7 0 3.565053 4.010542 12.040690 10 6 0 2.971507 12.130632 4.894053 11 6 0 0.999551 12.431916 4.301587 12 6 0 0.044967 10.310212 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247072 7.079943 3.480814 16 6 0 -1.420926 7.886509 5.817131 17 6 0 -2.169439 7.369967 8.065334 18 6 0 -0.874234 7.027264 7.792962 19 6 0 2.814058 4.523576 11.322374 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192533 6.308653 10.084394 22 6 0 0.700513 5.696752 10.942116 23 6 0 1.887079 5.154647 10.438775 24 6 0 2.164355 5.234323 9.071826 25 6 0 1.261852 5.845897 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985634 28 6 0 1.306615 9.651822 0.684948 29 6 0 0.400639 10.547867 0.149015 30 6 0 -0.631534 11.001410 0.958252 31 6 0 -0.717789 10.539230 2.255863 32 1 0 4.028130 12.282172 5.038541 33 1 0 0.071147 12.800432 3.897931 34 1 0 1.026359 7.880749 5.322887 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727429 7.222461 8.973520 37 1 0 -1.096362 6.741519 10.489475 38 1 0 0.491472 5.641234 12.000474 39 1 0 3.081855 4.815598 8.684641 40 1 0 1.469366 5.902901 7.163655 41 1 0 1.944196 8.496031 2.372372 42 1 0 0.507751 10.883018 -0.871659 43 1 0 -1.364382 11.708317 0.598536 44 1 0 -0.909883 10.827884 5.198377 45 1 0 0.190829 9.913824 6.237838 46 1 0 -0.389450 6.452565 3.715210 47 1 0 -2.156660 6.498612 3.621118 48 1 0 -1.184038 7.378474 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778209 0.000000 5 N 5.378406 3.427795 5.617149 3.005366 0.000000 6 N 6.183115 4.702399 5.768823 3.121384 1.348293 7 N 7.488888 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403766 2.809683 4.514980 9 N 9.329649 12.576994 13.252701 9.030320 10.427704 10 C 7.350852 5.169961 5.811386 4.230302 2.075077 11 C 6.306611 3.318795 5.600064 4.118771 1.344191 12 C 3.965629 2.910616 5.887940 2.415636 1.440378 13 C 3.993355 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753794 3.991426 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296551 17 C 1.712920 6.230957 9.481425 5.005264 5.942892 18 C 2.538949 6.268492 8.773739 4.115047 5.456179 19 C 8.173506 11.465305 12.342629 8.000897 9.421262 20 C 3.976221 7.543754 9.507665 4.791884 6.230381 21 C 4.690739 8.615585 10.867728 6.118985 7.231753 22 C 6.061743 9.834930 11.684905 6.998926 8.170390 23 C 6.750405 10.111255 11.286031 6.791767 8.238104 24 C 6.282664 9.220157 9.983603 5.626060 7.374895 25 C 4.970311 7.909981 9.023287 4.493860 6.325297 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731748 3.612035 2.345549 4.925012 4.941818 30 C 6.820814 2.344404 3.601030 4.776970 4.388184 31 C 5.519008 1.357241 4.053578 3.666246 3.354637 32 H 8.264882 6.219498 6.217038 4.910571 3.113061 33 H 6.230787 2.672156 5.813078 4.650967 2.126861 34 H 4.165292 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120239 10.554792 6.062925 6.844366 37 H 4.413350 8.617863 11.381199 6.625771 7.456158 38 H 6.757349 10.686951 12.732240 8.021278 9.016814 39 H 7.105368 9.668359 9.838994 5.800361 7.710001 40 H 4.910260 7.307751 8.011654 3.629804 5.812829 41 H 6.505546 4.498513 2.585328 2.240095 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252858 2.556210 4.497958 5.741225 5.043746 44 H 3.699604 2.319880 6.397018 3.345311 2.052568 45 H 3.617286 3.891601 6.706824 2.576925 2.053898 46 H 4.227868 4.804233 5.416293 2.555832 5.204303 47 H 3.541572 4.577812 6.406884 3.897638 5.934004 48 H 4.647249 3.726996 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676387 0.000000 9 N 9.783029 11.997316 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833401 0.000000 11 C 2.202430 1.316531 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288427 9.918938 3.463417 13 C 3.210062 4.413991 2.959540 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135378 10.288306 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433836 8.090418 2.300817 7.744261 7.690922 18 C 5.710567 7.604180 1.376174 6.844784 7.016963 19 C 8.855309 11.078861 6.466605 1.158954 9.960693 20 C 6.186069 8.270712 2.455428 5.378699 7.481506 21 C 7.164353 9.210737 3.726573 4.819529 8.417020 22 C 7.911246 10.037645 4.865501 3.500823 9.117636 23 C 7.799642 10.017815 5.071412 2.586639 8.976875 24 C 6.909408 9.159889 4.230099 3.503390 8.103355 25 C 6.047763 8.252144 2.851320 4.822609 7.313986 26 C 3.657742 4.167874 4.416633 11.330328 4.285453 27 C 4.038091 4.526795 5.178832 11.552572 4.491588 28 C 5.010343 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081527 7.184861 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758779 5.454134 31 C 4.410852 4.285664 5.338138 12.518360 4.806611 32 H 2.093596 2.144069 6.857742 10.847322 1.077169 33 H 3.225082 2.145468 6.092306 12.480948 3.138945 34 H 3.454153 5.367753 1.993142 8.157962 4.693507 35 H 5.072977 5.879988 3.315347 10.917316 6.017466 36 H 7.319840 8.950331 3.339854 7.701902 8.556288 37 H 7.536418 9.447077 4.069756 5.620791 8.769199 38 H 8.765120 10.843074 5.823335 3.479608 9.938012 39 H 7.111867 9.369818 4.865103 3.484919 8.239567 40 H 5.537826 7.720483 2.495071 5.635459 6.796481 41 H 3.975162 4.881318 4.934008 10.780684 4.541428 42 H 6.516880 5.768600 8.253556 14.943452 6.392970 43 H 6.087965 5.234857 7.413551 14.645065 6.117986 44 H 3.279278 3.905401 3.766904 10.645114 4.105478 45 H 2.600899 4.193049 2.688219 8.939083 3.801600 46 H 5.621116 7.058349 2.928421 9.534945 6.702697 47 H 6.657405 7.844356 3.442937 10.479393 7.722572 48 H 5.897770 6.796856 4.135518 11.231569 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642813 4.775069 3.904006 4.685371 18 C 6.701569 4.261748 4.243117 3.657464 4.328557 19 C 10.729666 8.843142 8.893759 8.885360 9.193359 20 C 7.539967 5.241852 5.256238 4.914149 5.440380 21 C 8.506248 6.291196 6.504406 6.129364 6.731583 22 C 9.463005 7.367322 7.566656 7.320514 7.834368 23 C 9.560932 7.552859 7.595342 7.511086 7.870380 24 C 8.713053 6.706166 6.560964 6.562509 6.804672 25 C 7.668906 5.507057 5.307310 5.204433 5.504003 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697692 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646697 2.757425 2.158268 1.090012 2.154976 36 H 7.928162 5.584982 5.825535 4.937372 5.690483 37 H 8.663915 6.452970 6.799764 6.301022 7.018445 38 H 10.278345 8.231737 8.528917 8.252389 8.813457 39 H 9.030805 7.163028 6.898078 7.032289 7.137694 40 H 7.144241 5.017019 4.583704 4.572025 4.725228 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378071 28 C 6.074135 8.471122 7.884686 11.904878 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698405 9.050876 31 C 4.495995 6.775063 6.558800 11.439566 7.717102 32 H 7.044166 8.467650 7.696367 10.057651 7.993666 33 H 5.482358 7.202598 7.028121 11.452173 8.018996 34 H 2.496701 4.242056 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283600 9.830544 6.939757 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567629 9.808976 44 H 3.048886 4.665095 4.601940 9.545438 5.747013 45 H 2.623882 3.921966 3.447463 7.860573 4.309528 46 H 2.745581 4.788901 4.146488 8.476580 5.019928 47 H 2.700007 4.528850 4.396405 9.376468 5.559559 48 H 3.427346 5.715000 5.377459 10.154015 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012763 9.055331 9.014341 7.910074 6.698305 27 C 8.711417 9.628089 9.391617 8.171444 7.077122 28 C 10.088300 11.009969 10.756331 9.517864 8.443368 29 C 10.818250 11.836987 11.712194 10.533803 9.381859 30 C 10.271376 11.383817 11.419649 10.339555 9.106187 31 C 8.914010 10.045505 10.136031 9.105282 7.844627 32 H 8.885807 9.449497 9.195012 8.331460 7.694853 33 H 8.971346 10.023916 10.224396 9.401953 8.275189 34 H 5.160342 6.037529 5.860442 4.727912 3.549576 35 H 6.797826 8.060855 8.379135 7.515107 6.143219 36 H 2.914582 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731264 7.454522 6.457867 42 H 11.893288 12.903479 12.753144 11.555301 10.422637 43 H 10.977754 12.140525 12.261847 11.232152 9.968875 44 H 6.694117 7.868445 8.214036 7.466088 6.219117 45 H 5.285850 6.338272 6.570761 5.815843 4.650917 46 H 6.373852 7.347615 7.216198 6.058001 4.837743 47 H 6.757797 7.899584 8.039808 7.069641 5.768716 48 H 7.786303 8.873265 8.855654 7.735902 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324681 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235578 8.262397 9.532877 9.935544 9.105919 37 H 8.310908 9.147159 10.505851 11.120001 10.450214 38 H 10.030570 10.650322 12.032889 12.827330 12.325718 39 H 8.136507 8.216123 9.515021 10.625664 10.571217 40 H 5.880864 6.139369 7.486957 8.480746 8.301542 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615952 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042318 3.799660 4.217375 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335167 5.210203 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756709 9.312482 8.044091 5.277442 5.197338 37 H 9.075148 9.309777 9.028951 5.700652 6.818894 38 H 10.973155 10.250782 10.820444 7.063406 8.932380 39 H 9.408849 8.362967 9.784402 4.992154 8.045143 40 H 7.096874 7.194337 7.758601 2.737985 5.590534 41 H 3.357738 5.078002 4.935941 3.150641 4.414765 42 H 3.376615 7.020054 5.159078 6.903258 5.942121 43 H 2.128750 7.008719 3.760248 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252352 46 H 4.351819 7.433070 6.367177 2.574655 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512793 48 H 3.200030 7.614888 5.754177 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843680 10.146952 7.394903 5.468654 42 H 10.990615 12.198384 13.898503 11.608723 9.502238 43 H 9.597977 11.071206 13.048290 11.517972 9.210524 44 H 5.527590 6.687965 8.667968 8.014711 5.811936 45 H 4.821164 5.458644 7.180069 6.351125 4.310371 46 H 5.805921 6.817176 8.371373 6.278922 3.955894 47 H 5.431201 6.953961 8.829570 7.477556 5.104165 48 H 6.719108 8.079165 9.864368 7.988273 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187655 4.649091 4.322116 47 H 4.729278 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677959466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279673190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000040 0.000007 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3147 2648. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 1662. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000288 0.000001363 -0.000000056 2 9 0.000001287 0.000001718 0.000000631 3 9 0.000000337 0.000000341 0.000000197 4 8 -0.000000081 -0.000000198 -0.000000070 5 7 0.000001344 -0.000000541 0.000000858 6 7 0.000001152 -0.000000944 0.000000555 7 7 0.000002680 -0.000000633 0.000001200 8 7 -0.000000622 0.000000184 -0.000000468 9 7 -0.000002482 -0.000003325 -0.000001200 10 6 0.000001900 -0.000001074 0.000000790 11 6 0.000002144 -0.000000237 0.000000983 12 6 0.000001036 0.000000357 0.000000471 13 6 0.000000225 0.000000420 0.000000179 14 6 -0.000000065 0.000001121 -0.000000076 15 6 -0.000000788 0.000001331 -0.000000374 16 6 -0.000000195 0.000000827 0.000000012 17 6 -0.000000756 0.000000748 -0.000000243 18 6 -0.000000807 0.000000130 -0.000000551 19 6 -0.000002058 -0.000002775 -0.000000936 20 6 -0.000001108 -0.000000718 -0.000000503 21 6 -0.000001189 -0.000000895 -0.000000426 22 6 -0.000001559 -0.000001570 -0.000000729 23 6 -0.000001758 -0.000002114 -0.000000771 24 6 -0.000001725 -0.000001846 -0.000000795 25 6 -0.000001378 -0.000001172 -0.000000774 26 6 0.000000578 0.000000719 0.000000319 27 6 0.000000336 0.000000389 0.000000219 28 6 0.000000630 0.000000720 0.000000155 29 6 0.000001069 0.000001275 0.000000542 30 6 0.000001330 0.000001622 0.000000638 31 6 0.000001140 0.000001363 0.000000428 32 1 0.000001952 -0.000001864 0.000000938 33 1 0.000002187 0.000000569 0.000001016 34 1 -0.000000338 -0.000000354 -0.000000175 35 1 0.000000225 0.000001601 0.000000111 36 1 -0.000000710 0.000000747 -0.000000340 37 1 -0.000000961 -0.000000529 -0.000000452 38 1 -0.000001552 -0.000001733 -0.000000725 39 1 -0.000001935 -0.000002255 -0.000000941 40 1 -0.000001383 -0.000001006 -0.000000642 41 1 0.000000012 -0.000000106 0.000000022 42 1 0.000001261 0.000001481 0.000000602 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001239 0.000000737 0.000000588 45 1 0.000000720 -0.000000144 0.000000323 46 1 -0.000001084 0.000000823 -0.000000510 47 1 -0.000001057 0.000001781 -0.000000509 48 1 -0.000000603 0.000001552 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000053 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= 1.05D-11 DEPred=-1.64D-11 R=-6.39D-01 Trust test=-6.39D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.67288424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000043 0.000004 NO Predicted change in Energy=-2.463239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092290 6.695097 2 9 0 -1.721943 11.017715 3.033570 3 9 0 2.311671 9.208262 -0.085589 4 8 0 1.182231 8.320717 4.471591 5 7 0 1.081386 11.279532 4.988726 6 7 0 2.355800 11.068387 5.374962 7 7 0 2.181705 13.006223 4.224077 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565066 4.010547 12.040681 10 6 0 2.971529 12.130616 4.894060 11 6 0 0.999583 12.431907 4.301566 12 6 0 0.044970 10.310224 5.235652 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252584 8.310146 4.388835 15 6 0 -1.247088 7.079955 3.480825 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169445 7.369964 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523581 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192569 6.308580 10.084386 22 6 0 0.700481 5.696680 10.942105 23 6 0 1.887086 5.154651 10.438772 24 6 0 2.164395 5.234401 9.071834 25 6 0 1.261887 5.845973 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191700 1.985633 28 6 0 1.306603 9.651800 0.684944 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631537 11.001402 0.958244 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028152 12.282149 5.038559 33 1 0 0.071187 12.800426 3.897893 34 1 0 1.026351 7.880756 5.322892 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727438 7.222455 8.973523 37 1 0 -1.096430 6.741382 10.489464 38 1 0 0.491412 5.641103 12.000455 39 1 0 3.081924 4.815734 8.684654 40 1 0 1.469429 5.903033 7.163674 41 1 0 1.944182 8.496017 2.372374 42 1 0 0.507742 10.882990 -0.871669 43 1 0 -1.364382 11.708310 0.598526 44 1 0 -0.909875 10.827905 5.198369 45 1 0 0.190825 9.913840 6.237837 46 1 0 -0.389465 6.452577 3.715215 47 1 0 -2.156676 6.498626 3.621137 48 1 0 -1.184063 7.378485 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832641 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378425 3.427804 5.617155 3.005359 0.000000 6 N 6.183123 4.702412 5.768850 3.121384 1.348293 7 N 7.488913 4.539817 5.745835 4.797310 2.185601 8 N 2.551584 5.223648 7.403759 2.809680 4.514977 9 N 9.329652 12.576999 13.252684 9.030314 10.427697 10 C 7.350866 5.169976 5.811408 4.230295 2.075077 11 C 6.306639 3.318804 5.600053 4.118757 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790595 2.436244 3.824204 15 C 3.753784 3.991425 5.469347 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230974 9.481422 5.005266 5.942909 18 C 2.538949 6.268503 8.773734 4.115048 5.456188 19 C 8.173508 11.465310 12.342614 8.000892 9.421257 20 C 3.976222 7.543764 9.507657 4.791883 6.230386 21 C 4.690740 8.615622 10.867739 6.119006 7.231810 22 C 6.061744 9.834961 11.684912 6.998943 8.170437 23 C 6.750408 10.111262 11.286018 6.791763 8.238102 24 C 6.282667 9.220140 9.983569 5.626032 7.374842 25 C 4.970314 7.909962 9.023254 4.493828 6.325240 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820824 2.344404 3.601030 4.776969 4.388194 31 C 5.519019 1.357241 4.053578 3.666246 3.354646 32 H 8.264891 6.219515 6.217071 4.910567 3.113062 33 H 6.230825 2.672158 5.813049 4.650951 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444968 7.120257 10.554788 6.062927 6.844386 37 H 4.413351 8.617925 11.381229 6.625812 7.456259 38 H 6.757349 10.686997 12.732259 8.021306 9.016889 39 H 7.105371 9.668322 9.838940 5.800314 7.709910 40 H 4.910264 7.307707 8.011599 3.629737 5.812720 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901740 43 H 7.252871 2.556210 4.497958 5.741225 5.043757 44 H 3.699633 2.319878 6.397016 3.345311 2.052568 45 H 3.617297 3.891600 6.706828 2.576927 2.053897 46 H 4.227861 4.804229 5.416275 2.555832 5.204299 47 H 3.541555 4.577815 6.406876 3.897639 5.934005 48 H 4.647240 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783007 11.997298 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833374 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288430 9.918942 3.463417 13 C 3.210067 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820192 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288305 6.730760 16 C 4.958173 6.459734 1.300751 8.866554 6.177224 17 C 6.433841 8.090440 2.300817 7.744265 7.690932 18 C 5.710564 7.604188 1.376174 6.844785 7.016961 19 C 8.855288 11.078847 6.466605 1.158954 9.960668 20 C 6.186061 8.270714 2.455428 5.378700 7.481499 21 C 7.164400 9.210799 3.726579 4.819529 8.417072 22 C 7.911282 10.037696 4.865505 3.500823 9.117677 23 C 7.799624 10.017805 5.071412 2.586639 8.976855 24 C 6.909334 9.159819 4.230095 3.503390 8.103274 25 C 6.047687 8.252075 2.851314 4.822609 7.313905 26 C 3.657758 4.167875 4.416632 11.330323 4.285465 27 C 4.038112 4.526792 5.178828 11.552562 4.491603 28 C 5.010370 4.954131 6.520972 12.879330 5.160732 29 C 5.603950 5.081538 7.184858 13.934196 5.624073 30 C 5.332548 4.753872 6.661157 13.758776 5.454159 31 C 4.410871 4.285675 5.338139 12.518359 4.806630 32 H 2.093596 2.144069 6.857728 10.847283 1.077169 33 H 3.225081 2.145468 6.092310 12.480951 3.138945 34 H 3.454148 5.367742 1.993138 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917315 6.017472 36 H 7.319846 8.950357 3.339854 7.701909 8.556301 37 H 7.536511 9.447194 4.069769 5.620789 8.769303 38 H 8.765187 10.843161 5.823341 3.479609 9.938089 39 H 7.111750 9.369699 4.865096 3.484920 8.239435 40 H 5.537691 7.720355 2.495059 5.635458 6.796340 41 H 3.975180 4.881310 4.934001 10.780670 4.541437 42 H 6.516908 5.768612 8.253553 14.943442 6.392999 43 H 6.087989 5.234876 7.413553 14.645064 6.118013 44 H 3.279276 3.905404 3.766914 10.645126 4.105479 45 H 2.600894 4.193050 2.688220 8.939091 3.801598 46 H 5.621116 7.058338 2.928425 9.534947 6.702692 47 H 6.657407 7.844355 3.442935 10.479388 7.722573 48 H 5.897782 6.796855 4.135520 11.231570 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059178 4.642832 4.775075 3.904005 4.685362 18 C 6.701583 4.261761 4.243122 3.657464 4.328553 19 C 10.729662 8.843147 8.893758 8.885359 9.193358 20 C 7.539977 5.241863 5.256241 4.914149 5.440377 21 C 8.506314 6.291248 6.504433 6.129372 6.731571 22 C 9.463060 7.367366 7.566678 7.320520 7.834358 23 C 9.560932 7.552866 7.595342 7.511086 7.870380 24 C 8.712999 6.706135 6.560941 6.562502 6.804680 25 C 7.668851 5.507021 5.307284 5.204425 5.504013 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556883 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885200 34 H 4.664418 2.621647 1.920090 2.500076 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928194 5.585001 5.825542 4.937371 5.690473 37 H 8.664031 6.453058 6.799812 6.301038 7.018429 38 H 10.278431 8.231802 8.528951 8.252398 8.813443 39 H 9.030709 7.162969 6.898036 7.032278 7.137709 40 H 7.144132 5.016940 4.583648 4.572010 4.725250 41 H 4.483892 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560139 7.378067 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775073 6.558806 11.439566 7.717107 32 H 7.044162 8.467654 7.696360 10.057616 7.993651 33 H 5.482369 7.202635 7.028142 11.452178 8.019014 34 H 2.496698 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256751 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968891 9.583965 13.944739 10.595663 43 H 6.468632 8.673100 8.597232 13.567629 9.808982 44 H 3.048899 4.665125 4.601963 9.545451 5.747033 45 H 2.623881 3.921982 3.447475 7.860581 4.309541 46 H 2.745582 4.788895 4.146486 8.476581 5.019927 47 H 2.700003 4.528833 4.396395 9.376463 5.559550 48 H 3.427346 5.714992 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014339 7.910048 6.698278 27 C 8.711435 9.628102 9.391609 8.171414 7.077091 28 C 10.088317 11.009982 10.756322 9.517833 8.443337 29 C 10.818272 11.837004 11.712188 10.533774 9.381831 30 C 10.271404 11.383840 11.419648 10.339530 9.106163 31 C 8.914040 10.045529 10.136033 9.105259 7.844603 32 H 8.885853 9.449531 9.194982 8.331366 7.694762 33 H 8.971417 10.023977 10.224405 9.401910 8.275145 34 H 5.160362 6.037544 5.860439 4.727887 3.549545 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914575 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100734 8.731252 7.454489 6.457833 42 H 11.893309 12.903496 12.753138 11.555272 10.422608 43 H 10.977785 12.140551 12.261849 11.232129 9.968852 44 H 6.694176 7.868495 8.214051 7.466068 6.219092 45 H 5.285908 6.338321 6.570771 5.815812 4.650878 46 H 6.373841 7.347605 7.216199 6.058014 4.837758 47 H 6.757768 7.899559 8.039803 7.069655 5.768733 48 H 7.786296 8.873259 8.855656 7.735909 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174630 5.174334 5.768840 6.330436 6.324712 33 H 3.350741 4.241763 4.665098 4.385976 3.517363 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105929 37 H 8.310954 9.147196 10.505889 11.120045 10.450265 38 H 10.030602 10.650347 12.032913 12.827360 12.325755 39 H 8.136463 8.216073 9.514970 10.625616 10.571173 40 H 5.880809 6.139312 7.486903 8.480694 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669943 6.125343 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799656 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771062 0.000000 33 H 2.903750 4.150578 0.000000 34 H 4.417716 5.335158 5.210193 0.000000 35 H 2.797455 7.017055 4.408723 3.506186 0.000000 36 H 7.756720 9.312488 8.044133 5.277443 5.197338 37 H 9.075201 9.309876 9.029072 5.700688 6.818913 38 H 10.973194 10.250854 10.820536 7.063431 8.932391 39 H 9.408808 8.362817 9.784320 4.992113 8.045131 40 H 7.096824 7.194185 7.758507 2.737917 5.590518 41 H 3.357738 5.078018 4.935915 3.150637 4.414765 42 H 3.376615 7.020094 5.159056 6.903256 5.942123 43 H 2.128750 7.008752 3.760239 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433067 6.367162 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200025 7.614900 5.754163 3.670513 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452539 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843711 10.146971 7.394851 5.468594 42 H 10.990619 12.198427 13.898533 11.608674 9.502187 43 H 9.597989 11.071261 13.048331 11.517930 9.210478 44 H 5.527621 6.688061 8.668039 8.014665 5.811874 45 H 4.821181 5.458740 7.180139 6.351066 4.310286 46 H 5.805914 6.817159 8.371358 6.278943 3.955927 47 H 5.431182 6.953918 8.829535 7.477584 5.104208 48 H 6.719099 8.079155 9.864358 7.988285 5.618665 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187644 4.649093 4.322117 47 H 4.729273 6.819610 6.074925 4.773347 4.901181 48 H 3.322474 5.107257 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673902171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275615968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000050 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1102 589. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 0.000001457 -0.000000173 2 9 0.000001369 0.000001672 0.000000606 3 9 0.000000414 0.000000330 0.000000144 4 8 -0.000000141 -0.000000207 -0.000000019 5 7 0.000001628 0.000000007 0.000000492 6 7 0.000001552 -0.000001161 0.000000735 7 7 0.000002056 -0.000000716 0.000001021 8 7 -0.000000666 0.000000159 -0.000000121 9 7 -0.000002308 -0.000003385 -0.000001033 10 6 0.000001923 -0.000001464 0.000001035 11 6 0.000001968 0.000000134 0.000000995 12 6 0.000000852 0.000000040 0.000000409 13 6 0.000000448 0.000000488 0.000000118 14 6 -0.000000173 0.000001096 -0.000000032 15 6 -0.000000732 0.000001337 -0.000000344 16 6 -0.000000484 0.000000839 -0.000000356 17 6 -0.000000476 0.000000597 -0.000000344 18 6 -0.000000781 -0.000000020 -0.000000194 19 6 -0.000002235 -0.000002768 -0.000001089 20 6 -0.000001164 -0.000000624 -0.000000553 21 6 -0.000001174 -0.000000859 -0.000000683 22 6 -0.000001416 -0.000001569 -0.000000690 23 6 -0.000001830 -0.000002012 -0.000000903 24 6 -0.000001777 -0.000001904 -0.000000814 25 6 -0.000001460 -0.000001194 -0.000000553 26 6 0.000000602 0.000000775 0.000000233 27 6 0.000000389 0.000000412 0.000000106 28 6 0.000000570 0.000000629 0.000000437 29 6 0.000001093 0.000001312 0.000000461 30 6 0.000001311 0.000001651 0.000000591 31 6 0.000000998 0.000001349 0.000000586 32 1 0.000002037 -0.000001838 0.000000949 33 1 0.000002356 0.000000489 0.000001122 34 1 -0.000000342 -0.000000307 -0.000000142 35 1 0.000000244 0.000001635 0.000000099 36 1 -0.000000673 0.000000742 -0.000000314 37 1 -0.000000943 -0.000000460 -0.000000445 38 1 -0.000001522 -0.000001696 -0.000000719 39 1 -0.000002013 -0.000002263 -0.000000900 40 1 -0.000001403 -0.000001047 -0.000000666 41 1 -0.000000035 -0.000000055 -0.000000037 42 1 0.000001258 0.000001498 0.000000575 43 1 0.000001693 0.000002114 0.000000796 44 1 0.000001198 0.000000709 0.000000556 45 1 0.000000754 -0.000000084 0.000000373 46 1 -0.000001109 0.000000815 -0.000000528 47 1 -0.000001087 0.000001777 -0.000000510 48 1 -0.000000602 0.000001569 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000058 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= 2.46D-11 DEPred=-2.46D-11 R=-9.97D-01 Trust test=-9.97D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.61168484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.76122. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 -0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 -0.00000 0.00000 -0.00000 1.89574 A38 1.89502 0.00000 -0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 0.00000 2.14717 A41 2.15067 0.00000 -0.00000 0.00000 -0.00000 2.15067 A42 1.92920 0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 -0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 -0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 -0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A57 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A63 2.10764 0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 A69 2.08965 0.00000 -0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 -0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A80 2.08286 0.00000 -0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 -0.00000 0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 -0.00000 0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00001 -0.00000 0.00000 3.13446 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 -0.00000 -0.00000 -0.00001 1.20417 D6 -0.89368 0.00000 -0.00000 -0.00000 -0.00001 -0.89368 D7 -2.97416 -0.00000 -0.00000 -0.00000 -0.00001 -2.97417 D8 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 -0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 -0.00000 0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00001 0.00000 0.00001 -1.37706 D15 2.76819 0.00000 0.00001 0.00000 0.00001 2.76820 D16 0.71941 0.00000 0.00001 0.00000 0.00001 0.71942 D17 1.67888 0.00000 0.00001 0.00000 0.00001 1.67889 D18 -0.45904 0.00000 0.00001 0.00000 0.00001 -0.45903 D19 -2.50782 0.00000 0.00001 0.00000 0.00001 -2.50781 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 -0.00000 0.00000 3.13088 D22 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 -0.00001 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D82 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00252 D83 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D95 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 -0.00000 0.00000 -0.00000 0.00062 D98 -3.13372 0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.537411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092276 6.695087 2 9 0 -1.721944 11.017708 3.033576 3 9 0 2.311681 9.208285 -0.085586 4 8 0 1.182235 8.320712 4.471588 5 7 0 1.081378 11.279530 4.988729 6 7 0 2.355798 11.068387 5.374950 7 7 0 2.181681 13.006236 4.224088 8 7 0 -0.474761 7.323553 6.509808 9 7 0 3.565058 4.010551 12.040690 10 6 0 2.971516 12.130624 4.894053 11 6 0 0.999562 12.431913 4.301583 12 6 0 0.044969 10.310215 5.235655 13 6 0 0.064277 9.133270 4.230943 14 6 0 -1.252580 8.310137 4.388829 15 6 0 -1.247078 7.079948 3.480816 16 6 0 -1.420928 7.886512 5.817134 17 6 0 -2.169445 7.369953 8.065331 18 6 0 -0.874236 7.027262 7.792963 19 6 0 2.814062 4.523583 11.322375 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192541 6.308637 10.084392 22 6 0 0.700506 5.696739 10.942114 23 6 0 1.887082 5.154652 10.438776 24 6 0 2.164365 5.234343 9.071829 25 6 0 1.261860 5.845915 8.221754 26 6 0 0.183831 9.635117 2.804466 27 6 0 1.217018 9.191709 1.985634 28 6 0 1.306611 9.651817 0.684947 29 6 0 0.400636 10.547863 0.149014 30 6 0 -0.631535 11.001410 0.958251 31 6 0 -0.717789 10.539232 2.255863 32 1 0 4.028140 12.282161 5.038543 33 1 0 0.071161 12.800432 3.897924 34 1 0 1.026357 7.880751 5.322889 35 1 0 -2.084113 8.960743 4.117923 36 1 0 -2.727438 7.222439 8.973514 37 1 0 -1.096378 6.741489 10.489472 38 1 0 0.491458 5.641208 12.000470 39 1 0 3.081873 4.815633 8.684645 40 1 0 1.469381 5.902931 7.163659 41 1 0 1.944191 8.496026 2.372372 42 1 0 0.507748 10.883012 -0.871661 43 1 0 -1.364382 11.708318 0.598536 44 1 0 -0.909879 10.827891 5.198376 45 1 0 0.190830 9.913828 6.237839 46 1 0 -0.389456 6.452570 3.715209 47 1 0 -2.156666 6.498618 3.621121 48 1 0 -1.184046 7.378481 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832634 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216151 4.778208 0.000000 5 N 5.378422 3.427797 5.617150 3.005364 0.000000 6 N 6.183128 4.702402 5.768829 3.121383 1.348293 7 N 7.488906 4.539807 5.745835 4.797320 2.185601 8 N 2.551585 5.223643 7.403763 2.809681 4.514976 9 N 9.329649 12.576993 13.252697 9.030318 10.427698 10 C 7.350867 5.169964 5.811390 4.230299 2.075077 11 C 6.306630 3.318798 5.600061 4.118767 1.344191 12 C 3.965644 2.910616 5.887941 2.415636 1.440378 13 C 3.993361 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790597 2.436244 3.824204 15 C 3.753786 3.991425 5.469352 2.902186 5.033090 16 C 1.732903 4.200381 7.107852 2.962344 4.296553 17 C 1.712920 6.230966 9.481425 5.005267 5.942906 18 C 2.538949 6.268496 8.773737 4.115048 5.456184 19 C 8.173506 11.465305 12.342625 8.000896 9.421257 20 C 3.976222 7.543756 9.507662 4.791884 6.230383 21 C 4.690739 8.615592 10.867730 6.118989 7.231765 22 C 6.061743 9.834936 11.684905 6.998929 8.170399 23 C 6.750405 10.111256 11.286028 6.791766 8.238101 24 C 6.282664 9.220153 9.983595 5.626053 7.374880 25 C 4.970312 7.909977 9.023279 4.493852 6.325283 26 C 5.199211 2.365593 3.614185 2.346011 2.877620 27 C 6.351657 3.615239 2.342758 2.634352 3.660051 28 C 7.500377 4.068644 1.341868 4.015713 4.606812 29 C 7.731752 3.612035 2.345549 4.925012 4.941821 30 C 6.820820 2.344404 3.601030 4.776969 4.388186 31 C 5.519015 1.357241 4.053578 3.666246 3.354639 32 H 8.264895 6.219502 6.217044 4.910569 3.113062 33 H 6.230809 2.672158 5.813071 4.650964 2.126861 34 H 4.165294 4.757585 5.715418 0.970864 3.415609 35 H 2.839519 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120250 10.554791 6.062928 6.844384 37 H 4.413351 8.617875 11.381204 6.625779 7.456180 38 H 6.757349 10.686960 12.732243 8.021284 9.016829 39 H 7.105368 9.668350 9.838982 5.800350 7.709977 40 H 4.910260 7.307742 8.011641 3.629789 5.812804 41 H 6.505546 4.498513 2.585328 2.240094 3.916333 42 H 8.755660 4.498949 2.583950 5.964111 5.901733 43 H 7.252865 2.556210 4.497958 5.741225 5.043749 44 H 3.699623 2.319880 6.397017 3.345311 2.052568 45 H 3.617300 3.891601 6.706825 2.576926 2.053897 46 H 4.227860 4.804231 5.416286 2.555832 5.204301 47 H 3.541559 4.577813 6.406880 3.897638 5.934004 48 H 4.647242 3.726994 4.682561 3.260516 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676383 0.000000 9 N 9.783019 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833388 0.000000 11 C 2.202429 1.316532 5.757190 11.721557 2.080961 12 C 2.436013 3.585712 3.288425 9.918936 3.463417 13 C 3.210062 4.413990 2.959538 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886924 3.135380 10.288309 6.730758 16 C 4.958177 6.459734 1.300751 8.866554 6.177227 17 C 6.433847 8.090434 2.300817 7.744262 7.690935 18 C 5.710569 7.604185 1.376174 6.844784 7.016965 19 C 8.855300 11.078853 6.466605 1.158954 9.960682 20 C 6.186067 8.270712 2.455428 5.378699 7.481504 21 C 7.164363 9.210750 3.726573 4.819529 8.417031 22 C 7.911252 10.037654 4.865502 3.500823 9.117643 23 C 7.799634 10.017809 5.071412 2.586639 8.976867 24 C 6.909387 9.159869 4.230099 3.503390 8.103332 25 C 6.047744 8.252127 2.851320 4.822609 7.313965 26 C 3.657745 4.167874 4.416632 11.330326 4.285455 27 C 4.038094 4.526794 5.178830 11.552569 4.491590 28 C 5.010348 4.954129 6.520974 12.879338 5.160714 29 C 5.603928 5.081530 7.184859 13.934201 5.624051 30 C 5.332530 4.753861 6.661156 13.758778 5.454140 31 C 4.410856 4.285667 5.338137 12.518359 4.806615 32 H 2.093596 2.144069 6.857736 10.847306 1.077169 33 H 3.225081 2.145468 6.092305 12.480944 3.138945 34 H 3.454149 5.367748 1.993140 8.157960 4.693502 35 H 5.072977 5.879990 3.315346 10.917315 6.017468 36 H 7.319855 8.950352 3.339854 7.701902 8.556306 37 H 7.536438 9.447103 4.069758 5.620791 8.769222 38 H 8.765133 10.843091 5.823336 3.479608 9.938027 39 H 7.111836 9.369786 4.865103 3.484919 8.239531 40 H 5.537793 7.720453 2.495070 5.635459 6.796447 41 H 3.975165 4.881315 4.934005 10.780681 4.541429 42 H 6.516886 5.768603 8.253554 14.943449 6.392976 43 H 6.087970 5.234862 7.413551 14.645064 6.117992 44 H 3.279278 3.905402 3.766904 10.645114 4.105479 45 H 2.600898 4.193050 2.688216 8.939082 3.801600 46 H 5.621114 7.058345 2.928425 9.534950 6.702694 47 H 6.657405 7.844355 3.442940 10.479396 7.722571 48 H 5.897771 6.796854 4.135520 11.231573 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059168 4.642826 4.775074 3.904006 4.685365 18 C 6.701575 4.261753 4.243119 3.657464 4.328556 19 C 10.729660 8.843141 8.893758 8.885360 9.193362 20 C 7.539969 5.241855 5.256238 4.914149 5.440381 21 C 8.506262 6.291207 6.504411 6.129365 6.731581 22 C 9.463015 7.367331 7.566660 7.320515 7.834368 23 C 9.560929 7.552858 7.595341 7.511086 7.870383 24 C 8.713038 6.706157 6.560959 6.562508 6.804677 25 C 7.668893 5.507049 5.307304 5.204432 5.504008 26 C 3.275492 2.526999 1.516899 2.515761 3.005634 27 C 3.988713 3.631445 2.524607 3.556885 3.573076 28 C 4.572009 4.768036 3.792937 4.697690 4.577413 29 C 4.599151 5.104596 4.333169 5.071150 5.083532 30 C 3.985560 4.385384 3.832051 4.404260 4.703200 31 C 3.273608 3.084382 2.547410 3.131199 3.707735 32 H 3.120547 4.448941 5.126397 6.639661 7.570829 33 H 1.077347 2.826905 3.682258 4.707019 5.885207 34 H 4.664425 2.621646 1.920090 2.500079 3.033649 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928184 5.584997 5.825541 4.937372 5.690475 37 H 8.663940 6.452989 6.799773 6.301024 7.018442 38 H 10.278362 8.231750 8.528924 8.252390 8.813455 39 H 9.030780 7.163013 6.898068 7.032288 7.137701 40 H 7.144216 5.017001 4.583692 4.572023 4.725236 41 H 4.483903 3.885450 2.719273 3.784177 3.663076 42 H 5.422493 6.151550 5.412470 6.114833 6.040427 43 H 4.452458 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166502 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935158 3.752753 2.447905 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835237 6.192381 5.727610 10.276218 6.743218 27 C 4.831428 7.193723 6.540890 10.560146 7.378070 28 C 6.074134 8.471123 7.884685 11.904875 8.754094 29 C 6.521385 8.909125 8.511749 12.921322 9.526841 30 C 5.825330 8.127929 7.909870 12.698403 9.050876 31 C 4.495996 6.775069 6.558802 11.439565 7.717103 32 H 7.044166 8.467662 7.696368 10.057637 7.993662 33 H 5.482363 7.202617 7.028129 11.452170 8.019000 34 H 2.496701 4.242059 3.231403 7.103542 3.825670 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854062 7.113356 6.283598 9.830541 6.939754 42 H 7.578837 9.968890 9.583965 13.944745 10.595663 43 H 6.468629 8.673095 8.597227 13.567628 9.808977 44 H 3.048892 4.665112 4.601949 9.545438 5.747018 45 H 2.623884 3.921980 3.447469 7.860572 4.309531 46 H 2.745580 4.788895 4.146487 8.476584 5.019929 47 H 2.700006 4.528840 4.396402 9.376471 5.559559 48 H 3.427346 5.714995 5.377459 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012768 9.055335 9.014339 7.910068 6.698299 27 C 8.711420 9.628091 9.391615 8.171437 7.077114 28 C 10.088303 11.009971 10.756328 9.517857 8.443361 29 C 10.818254 11.836990 11.712192 10.533796 9.381852 30 C 10.271381 11.383821 11.419648 10.339549 9.106182 31 C 8.914016 10.045509 10.136031 9.105276 7.844622 32 H 8.885816 9.449502 9.195000 8.331434 7.694829 33 H 8.971361 10.023928 10.224395 9.401941 8.275178 34 H 5.160346 6.037531 5.860441 4.727906 3.549569 35 H 6.797827 8.060856 8.379135 7.515106 6.143217 36 H 2.914581 4.237209 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100728 8.731261 7.454514 6.457859 42 H 11.893292 12.903482 12.753142 11.555294 10.422630 43 H 10.977761 12.140529 12.261846 11.232146 9.968870 44 H 6.694130 7.868455 8.214038 7.466083 6.219111 45 H 5.285863 6.338282 6.570761 5.815834 4.650908 46 H 6.373851 7.347615 7.216201 6.058008 4.837750 47 H 6.757792 7.899581 8.039811 7.069648 5.768723 48 H 7.786303 8.873265 8.855657 7.735907 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174316 5.768815 6.330408 6.324687 33 H 3.350756 4.241782 4.665119 4.385994 3.517376 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235583 8.262399 9.532878 9.935547 9.105925 37 H 8.310917 9.147166 10.505858 11.120009 10.450224 38 H 10.030576 10.650326 12.032893 12.827335 12.325725 39 H 8.136497 8.216111 9.515009 10.625653 10.571207 40 H 5.880852 6.139357 7.486945 8.480734 8.301532 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359570 3.615947 4.721684 5.487569 5.324600 47 H 3.997809 4.616201 5.527935 5.915379 5.449040 48 H 2.664453 3.042315 3.799657 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417716 5.335162 5.210199 0.000000 35 H 2.797452 7.017051 4.408721 3.506188 0.000000 36 H 7.756716 9.312498 8.044115 5.277445 5.197339 37 H 9.075158 9.309799 9.028978 5.700659 6.818896 38 H 10.973163 10.250796 10.820462 7.063411 8.932381 39 H 9.408840 8.362926 9.784381 4.992145 8.045142 40 H 7.096863 7.194299 7.758580 2.737970 5.590532 41 H 3.357738 5.078004 4.935935 3.150640 4.414765 42 H 3.376615 7.020063 5.159074 6.903257 5.942122 43 H 2.128750 7.008727 3.760247 6.533407 4.522529 44 H 2.962871 5.150192 2.558228 3.528476 2.456104 45 H 4.131931 4.666076 3.717796 2.380891 3.252350 46 H 4.351816 7.433067 6.367174 2.574658 3.053682 47 H 4.501207 8.585469 6.689745 3.864964 2.512794 48 H 3.200027 7.614888 5.754173 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468956 0.000000 41 H 8.186649 8.843686 10.146956 7.394891 5.468640 42 H 10.990618 12.198392 13.898508 11.608712 9.502227 43 H 9.597984 11.071217 13.048298 11.517963 9.210515 44 H 5.527610 6.687986 8.667982 8.014699 5.811923 45 H 4.821181 5.458665 7.180083 6.351109 4.310352 46 H 5.805914 6.817173 8.371372 6.278932 3.955905 47 H 5.431189 6.953951 8.829565 7.477567 5.104178 48 H 6.719102 8.079163 9.864367 7.988280 5.618655 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380064 6.439966 6.187651 4.649092 4.322117 47 H 4.729276 6.819611 6.074925 4.773344 4.901184 48 H 3.322472 5.107260 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675773473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277487254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000033 0.000013 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000046 0.000005 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2789 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2372 1185. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000101 0.000001320 -0.000000087 2 9 0.000001326 0.000001699 0.000000615 3 9 0.000000351 0.000000344 0.000000191 4 8 -0.000000079 -0.000000174 -0.000000043 5 7 0.000001494 -0.000000308 0.000000726 6 7 0.000001341 -0.000001047 0.000000667 7 7 0.000002408 -0.000000719 0.000001129 8 7 -0.000000549 0.000000138 -0.000000493 9 7 -0.000002423 -0.000003337 -0.000001142 10 6 0.000001887 -0.000001208 0.000000883 11 6 0.000002047 -0.000000038 0.000000947 12 6 0.000000982 0.000000258 0.000000425 13 6 0.000000291 0.000000398 0.000000157 14 6 -0.000000089 0.000001136 -0.000000014 15 6 -0.000000804 0.000001311 -0.000000362 16 6 -0.000000527 0.000000920 -0.000000225 17 6 -0.000000694 0.000000777 -0.000000316 18 6 -0.000000938 0.000000018 -0.000000186 19 6 -0.000002047 -0.000002828 -0.000000925 20 6 -0.000001112 -0.000000670 -0.000000469 21 6 -0.000001231 -0.000000934 -0.000000514 22 6 -0.000001593 -0.000001515 -0.000000706 23 6 -0.000001789 -0.000002075 -0.000000818 24 6 -0.000001715 -0.000001880 -0.000000865 25 6 -0.000001347 -0.000001128 -0.000000706 26 6 0.000000598 0.000000753 0.000000269 27 6 0.000000363 0.000000391 0.000000167 28 6 0.000000642 0.000000670 0.000000232 29 6 0.000001065 0.000001297 0.000000525 30 6 0.000001312 0.000001639 0.000000627 31 6 0.000001060 0.000001378 0.000000473 32 1 0.000001990 -0.000001864 0.000000949 33 1 0.000002256 0.000000538 0.000001067 34 1 -0.000000339 -0.000000335 -0.000000163 35 1 0.000000263 0.000001606 0.000000123 36 1 -0.000000655 0.000000761 -0.000000348 37 1 -0.000000946 -0.000000523 -0.000000461 38 1 -0.000001538 -0.000001729 -0.000000709 39 1 -0.000001943 -0.000002262 -0.000000930 40 1 -0.000001385 -0.000001023 -0.000000683 41 1 -0.000000008 -0.000000086 0.000000006 42 1 0.000001264 0.000001489 0.000000585 43 1 0.000001700 0.000002112 0.000000794 44 1 0.000001231 0.000000720 0.000000580 45 1 0.000000724 -0.000000140 0.000000353 46 1 -0.000001084 0.000000813 -0.000000526 47 1 -0.000001057 0.000001782 -0.000000508 48 1 -0.000000603 0.000001556 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001113 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 0.000000030 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.36D-11 DEPred=-2.54D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.83646362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -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 0.000033 0.000004 NO Predicted change in Energy=-1.482053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092288 6.695095 2 9 0 -1.721941 11.017716 3.033573 3 9 0 2.311671 9.208264 -0.085590 4 8 0 1.182230 8.320712 4.471589 5 7 0 1.081387 11.279529 4.988726 6 7 0 2.355804 11.068382 5.374954 7 7 0 2.181701 13.006224 4.224078 8 7 0 -0.474765 7.323559 6.509812 9 7 0 3.565067 4.010555 12.040684 10 6 0 2.971530 12.130613 4.894053 11 6 0 0.999580 12.431907 4.301572 12 6 0 0.044972 10.310220 5.235653 13 6 0 0.064274 9.133272 4.230944 14 6 0 -1.252585 8.310144 4.388834 15 6 0 -1.247090 7.079954 3.480822 16 6 0 -1.420932 7.886521 5.817140 17 6 0 -2.169447 7.369962 8.065338 18 6 0 -0.874239 7.027267 7.792967 19 6 0 2.814069 4.523587 11.322371 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192570 6.308581 10.084386 22 6 0 0.700480 5.696683 10.942105 23 6 0 1.887086 5.154655 10.438774 24 6 0 2.164395 5.234404 9.071836 25 6 0 1.261887 5.845974 8.221763 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217011 9.191700 1.985632 28 6 0 1.306604 9.651803 0.684944 29 6 0 0.400632 10.547851 0.149010 30 6 0 -0.631535 11.001406 0.958247 31 6 0 -0.717789 10.539233 2.255861 32 1 0 4.028153 12.282145 5.038546 33 1 0 0.071182 12.800428 3.897907 34 1 0 1.026351 7.880751 5.322889 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727439 7.222454 8.973522 37 1 0 -1.096432 6.741382 10.489463 38 1 0 0.491411 5.641106 12.000455 39 1 0 3.081925 4.815738 8.684657 40 1 0 1.469429 5.903034 7.163675 41 1 0 1.944182 8.496015 2.372371 42 1 0 0.507744 10.882997 -0.871666 43 1 0 -1.364379 11.708316 0.598531 44 1 0 -0.909873 10.827900 5.198373 45 1 0 0.190830 9.913834 6.237838 46 1 0 -0.389469 6.452574 3.715213 47 1 0 -2.156680 6.498627 3.621133 48 1 0 -1.184063 7.378485 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378426 3.427800 5.617154 3.005361 0.000000 6 N 6.183128 4.702407 5.768841 3.121384 1.348293 7 N 7.488912 4.539812 5.745835 4.797314 2.185601 8 N 2.551584 5.223646 7.403761 2.809681 4.514977 9 N 9.329652 12.576994 13.252687 9.030314 10.427691 10 C 7.350868 5.169970 5.811400 4.230297 2.075077 11 C 6.306637 3.318800 5.600058 4.118762 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753784 3.991426 5.469349 2.902188 5.033091 16 C 1.732902 4.200384 7.107851 2.962344 4.296553 17 C 1.712920 6.230972 9.481423 5.005267 5.942909 18 C 2.538949 6.268502 8.773736 4.115048 5.456187 19 C 8.173509 11.465306 12.342616 8.000892 9.421252 20 C 3.976223 7.543761 9.507659 4.791884 6.230384 21 C 4.690740 8.615619 10.867741 6.119007 7.231808 22 C 6.061744 9.834957 11.684914 6.998943 8.170433 23 C 6.750408 10.111258 11.286020 6.791762 8.238097 24 C 6.282667 9.220137 9.983572 5.626031 7.374838 25 C 4.970315 7.909959 9.023257 4.493827 6.325237 26 C 5.199213 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941825 30 C 6.820824 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264895 6.219508 6.217059 4.910568 3.113062 33 H 6.230819 2.672157 5.813061 4.650957 2.126861 34 H 4.165293 4.757586 5.715417 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444968 7.120255 10.554789 6.062928 6.844385 37 H 4.413351 8.617922 11.381231 6.625813 7.456258 38 H 6.757349 10.686993 12.732260 8.021306 9.016886 39 H 7.105372 9.668319 9.838943 5.800312 7.709905 40 H 4.910265 7.307705 8.011602 3.629735 5.812717 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901737 43 H 7.252870 2.556210 4.497958 5.741225 5.043753 44 H 3.699631 2.319879 6.397017 3.345311 2.052568 45 H 3.617301 3.891601 6.706827 2.576926 2.053897 46 H 4.227859 4.804231 5.416280 2.555833 5.204300 47 H 3.541555 4.577815 6.406878 3.897639 5.934005 48 H 4.647240 3.726993 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676382 0.000000 9 N 9.783005 11.997294 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833372 0.000000 11 C 2.202429 1.316532 5.757191 11.721551 2.080961 12 C 2.436013 3.585712 3.288427 9.918935 3.463417 13 C 3.210065 4.413989 2.959539 9.974458 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135380 10.288309 6.730760 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433845 8.090439 2.300817 7.744265 7.690935 18 C 5.710567 7.604187 1.376174 6.844785 7.016964 19 C 8.855287 11.078843 6.466606 1.158954 9.960668 20 C 6.186063 8.270713 2.455429 5.378700 7.481501 21 C 7.164403 9.210798 3.726579 4.819529 8.417075 22 C 7.911285 10.037693 4.865506 3.500823 9.117679 23 C 7.799624 10.017803 5.071412 2.586639 8.976856 24 C 6.909333 9.159817 4.230095 3.503391 8.103273 25 C 6.047687 8.252073 2.851314 4.822609 7.313906 26 C 3.657752 4.167875 4.416632 11.330322 4.285461 27 C 4.038104 4.526793 5.178829 11.552562 4.491598 28 C 5.010360 4.954130 6.520973 12.879331 5.160724 29 C 5.603940 5.081534 7.184859 13.934195 5.624063 30 C 5.332540 4.753866 6.661157 13.758774 5.454150 31 C 4.410864 4.285670 5.338139 12.518357 4.806623 32 H 2.093596 2.144069 6.857732 10.847285 1.077169 33 H 3.225081 2.145468 6.092307 12.480942 3.138945 34 H 3.454149 5.367745 1.993138 8.157957 4.693500 35 H 5.072978 5.879992 3.315346 10.917315 6.017470 36 H 7.319851 8.950356 3.339854 7.701910 8.556304 37 H 7.536516 9.447192 4.069769 5.620789 8.769307 38 H 8.765190 10.843158 5.823341 3.479609 9.938091 39 H 7.111747 9.369697 4.865096 3.484920 8.239433 40 H 5.537690 7.720354 2.495059 5.635458 6.796340 41 H 3.975174 4.881313 4.934002 10.780672 4.541434 42 H 6.516898 5.768608 8.253554 14.943442 6.392988 43 H 6.087980 5.234868 7.413553 14.645062 6.118002 44 H 3.279277 3.905403 3.766909 10.645116 4.105479 45 H 2.600896 4.193050 2.688217 8.939082 3.801599 46 H 5.621116 7.058341 2.928426 9.534951 6.702693 47 H 6.657407 7.844355 3.442937 10.479395 7.722572 48 H 5.897778 6.796855 4.135521 11.231573 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477730 17 C 7.059175 4.642831 4.775075 3.904005 4.685363 18 C 6.701581 4.261759 4.243121 3.657464 4.328555 19 C 10.729656 8.843141 8.893756 8.885360 9.193362 20 C 7.539973 5.241859 5.256240 4.914150 5.440380 21 C 8.506309 6.291244 6.504432 6.129372 6.731573 22 C 9.463054 7.367361 7.566676 7.320520 7.834361 23 C 9.560927 7.552860 7.595340 7.511086 7.870383 24 C 8.712995 6.706129 6.560939 6.562503 6.804684 25 C 7.668847 5.507016 5.307282 5.204426 5.504016 26 C 3.275490 2.527000 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573075 28 C 4.572007 4.768038 3.792937 4.697690 4.577411 29 C 4.599150 5.104597 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682254 4.707018 5.885204 34 H 4.664421 2.621647 1.920090 2.500077 3.033648 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928190 5.585000 5.825542 4.937371 5.690473 37 H 8.664026 6.453055 6.799812 6.301038 7.018431 38 H 10.278425 8.231797 8.528950 8.252398 8.813445 39 H 9.030705 7.162963 6.898034 7.032278 7.137712 40 H 7.144129 5.016935 4.583646 4.572011 4.725254 41 H 4.483898 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166498 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963309 4.394558 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276215 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378068 28 C 6.074134 8.471123 7.884685 11.904868 8.754092 29 C 6.521386 8.909126 8.511751 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698401 9.050878 31 C 4.495998 6.775072 6.558806 11.439564 7.717106 32 H 7.044164 8.467659 7.696365 10.057618 7.993656 33 H 5.482366 7.202628 7.028137 11.452170 8.019007 34 H 2.496700 4.242058 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872353 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830533 6.939751 42 H 7.578838 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673099 8.597231 13.567627 9.808980 44 H 3.048896 4.665121 4.601957 9.545442 5.747026 45 H 2.623883 3.921982 3.447473 7.860573 4.309536 46 H 2.745581 4.788895 4.146487 8.476585 5.019929 47 H 2.700004 4.528835 4.396398 9.376470 5.559555 48 H 3.427346 5.714993 5.377458 10.154019 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014338 7.910047 6.698277 27 C 8.711436 9.628103 9.391610 8.171414 7.077092 28 C 10.088318 11.009982 10.756323 9.517835 8.443339 29 C 10.818272 11.837004 11.712188 10.533775 9.381831 30 C 10.271402 11.383838 11.419647 10.339529 9.106162 31 C 8.914038 10.045527 10.136031 9.105258 7.844602 32 H 8.885859 9.449536 9.194985 8.331367 7.694764 33 H 8.971409 10.023968 10.224397 9.401905 8.275140 34 H 5.160362 6.037544 5.860439 4.727886 3.549544 35 H 6.797835 8.060862 8.379135 7.515099 6.143211 36 H 2.914575 4.237208 5.264656 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392033 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296129 9.100736 8.731254 7.454491 6.457835 42 H 11.893309 12.903496 12.753138 11.555273 10.422609 43 H 10.977783 12.140548 12.261847 11.232128 9.968851 44 H 6.694169 7.868487 8.214043 7.466060 6.219085 45 H 5.285904 6.338315 6.570763 5.815804 4.650871 46 H 6.373843 7.347608 7.216202 6.058017 4.837762 47 H 6.757772 7.899564 8.039809 7.069661 5.768739 48 H 7.786298 8.873261 8.855658 7.735912 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174326 5.768829 6.330423 6.324700 33 H 3.350748 4.241773 4.665108 4.385985 3.517369 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310954 9.147197 10.505890 11.120044 10.450263 38 H 10.030601 10.650347 12.032914 12.827360 12.325753 39 H 8.136462 8.216074 9.514972 10.625616 10.571172 40 H 5.880809 6.139313 7.486904 8.480695 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359568 3.615942 4.721679 5.487564 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335160 5.210196 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756719 9.312494 8.044125 5.277444 5.197338 37 H 9.075200 9.309883 9.029063 5.700689 6.818912 38 H 10.973192 10.250860 10.820526 7.063431 8.932391 39 H 9.408806 8.362817 9.784315 4.992111 8.045131 40 H 7.096824 7.194186 7.758504 2.737915 5.590519 41 H 3.357738 5.078012 4.935925 3.150638 4.414765 42 H 3.376615 7.020079 5.159065 6.903256 5.942123 43 H 2.128750 7.008739 3.760243 6.533407 4.522532 44 H 2.962870 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666074 3.717798 2.380892 3.252347 46 H 4.351813 7.433068 6.367168 2.574657 3.053682 47 H 4.501208 8.585471 6.689744 3.864962 2.512795 48 H 3.200026 7.614895 5.754168 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843712 10.146973 7.394852 5.468595 42 H 10.990619 12.198426 13.898532 11.608675 9.502188 43 H 9.597988 11.071259 13.048329 11.517929 9.210477 44 H 5.527616 6.688055 8.668031 8.014657 5.811867 45 H 4.821181 5.458737 7.180133 6.351057 4.310279 46 H 5.805914 6.817160 8.371360 6.278947 3.955931 47 H 5.431184 6.953921 8.829539 7.477591 5.104214 48 H 6.719099 8.079156 9.864360 7.988288 5.618668 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380059 6.439961 6.187647 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773345 4.901182 48 H 3.322474 5.107259 4.707020 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674990348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276704121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000041 -0.000006 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3448 3306. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000280 0.000001482 -0.000000156 2 9 0.000001350 0.000001665 0.000000626 3 9 0.000000415 0.000000326 0.000000143 4 8 -0.000000141 -0.000000231 -0.000000058 5 7 0.000001489 -0.000000081 0.000000608 6 7 0.000001463 -0.000001127 0.000000665 7 7 0.000002187 -0.000000645 0.000001098 8 7 -0.000000653 0.000000146 -0.000000058 9 7 -0.000002347 -0.000003371 -0.000001072 10 6 0.000001943 -0.000001385 0.000000971 11 6 0.000002051 -0.000000025 0.000000941 12 6 0.000000863 0.000000090 0.000000430 13 6 0.000000418 0.000000518 0.000000129 14 6 -0.000000133 0.000001048 -0.000000085 15 6 -0.000000716 0.000001362 -0.000000358 16 6 -0.000000328 0.000000813 -0.000000191 17 6 -0.000000457 0.000000601 -0.000000335 18 6 -0.000000720 0.000000031 -0.000000396 19 6 -0.000002208 -0.000002772 -0.000001061 20 6 -0.000001166 -0.000000635 -0.000000622 21 6 -0.000001152 -0.000000860 -0.000000657 22 6 -0.000001365 -0.000001609 -0.000000692 23 6 -0.000001870 -0.000001993 -0.000000918 24 6 -0.000001793 -0.000001877 -0.000000780 25 6 -0.000001472 -0.000001196 -0.000000567 26 6 0.000000582 0.000000753 0.000000261 27 6 0.000000361 0.000000414 0.000000135 28 6 0.000000546 0.000000666 0.000000401 29 6 0.000001097 0.000001296 0.000000473 30 6 0.000001327 0.000001637 0.000000597 31 6 0.000001055 0.000001329 0.000000575 32 1 0.000002016 -0.000001836 0.000000949 33 1 0.000002326 0.000000503 0.000001100 34 1 -0.000000361 -0.000000313 -0.000000145 35 1 0.000000226 0.000001655 0.000000085 36 1 -0.000000713 0.000000728 -0.000000292 37 1 -0.000000970 -0.000000461 -0.000000438 38 1 -0.000001525 -0.000001700 -0.000000731 39 1 -0.000002014 -0.000002260 -0.000000901 40 1 -0.000001407 -0.000001041 -0.000000639 41 1 -0.000000023 -0.000000066 -0.000000029 42 1 0.000001255 0.000001494 0.000000587 43 1 0.000001690 0.000002117 0.000000793 44 1 0.000001203 0.000000738 0.000000566 45 1 0.000000747 -0.000000095 0.000000355 46 1 -0.000001107 0.000000824 -0.000000522 47 1 -0.000001088 0.000001777 -0.000000503 48 1 -0.000000604 0.000001568 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001114 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 0.000000042 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= 1.09D-11 DEPred=-1.48D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.74110469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 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0.00000 0.00000 -1.01545 D48 0.07626 -0.00000 0.00000 -0.00000 -0.00000 0.07626 D49 -3.07017 -0.00000 0.00000 -0.00000 -0.00000 -3.07017 D50 2.16686 0.00000 0.00000 -0.00000 -0.00000 2.16685 D51 -0.97957 0.00000 0.00000 -0.00000 -0.00000 -0.97957 D52 -2.01347 -0.00000 0.00000 -0.00000 -0.00000 -2.01347 D53 1.12329 -0.00000 0.00000 -0.00000 -0.00000 1.12329 D54 1.01697 -0.00000 0.00000 0.00000 0.00000 1.01697 D55 3.11249 0.00000 0.00000 0.00000 0.00000 3.11250 D56 -1.07344 -0.00000 0.00000 0.00000 0.00000 -1.07344 D57 -1.10901 0.00000 0.00000 0.00000 0.00000 -1.10901 D58 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D59 3.08376 0.00000 0.00000 0.00000 0.00000 3.08377 D60 3.09249 -0.00000 0.00000 0.00000 0.00000 3.09249 D61 -1.09517 -0.00000 0.00000 0.00000 0.00000 -1.09517 D62 1.00208 -0.00000 0.00000 0.00000 0.00000 1.00208 D63 2.29721 -0.00000 0.00000 -0.00001 -0.00001 2.29720 D64 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D65 -1.84660 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.540813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092284 6.695088 2 9 0 -1.721945 11.017706 3.033576 3 9 0 2.311683 9.208290 -0.085587 4 8 0 1.182236 8.320711 4.471587 5 7 0 1.081377 11.279529 4.988729 6 7 0 2.355797 11.068387 5.374949 7 7 0 2.181676 13.006237 4.224090 8 7 0 -0.474762 7.323549 6.509807 9 7 0 3.565056 4.010549 12.040690 10 6 0 2.971514 12.130625 4.894053 11 6 0 0.999559 12.431913 4.301585 12 6 0 0.044969 10.310213 5.235655 13 6 0 0.064277 9.133268 4.230942 14 6 0 -1.252579 8.310134 4.388827 15 6 0 -1.247076 7.079946 3.480815 16 6 0 -1.420928 7.886511 5.817133 17 6 0 -2.169442 7.369961 8.065333 18 6 0 -0.874235 7.027263 7.792963 19 6 0 2.814061 4.523581 11.322375 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192541 6.308639 10.084392 22 6 0 0.700506 5.696741 10.942114 23 6 0 1.887081 5.154651 10.438776 24 6 0 2.164364 5.234340 9.071829 25 6 0 1.261859 5.845913 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191710 1.985633 28 6 0 1.306612 9.651819 0.684947 29 6 0 0.400636 10.547865 0.149014 30 6 0 -0.631535 11.001411 0.958252 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028137 12.282163 5.038542 33 1 0 0.071157 12.800431 3.897927 34 1 0 1.026358 7.880749 5.322887 35 1 0 -2.084113 8.960740 4.117921 36 1 0 -2.727434 7.222452 8.973518 37 1 0 -1.096377 6.741493 10.489472 38 1 0 0.491459 5.641211 12.000471 39 1 0 3.081870 4.815627 8.684645 40 1 0 1.469379 5.902927 7.163659 41 1 0 1.944193 8.496028 2.372370 42 1 0 0.507748 10.883016 -0.871660 43 1 0 -1.364383 11.708318 0.598537 44 1 0 -0.909880 10.827887 5.198376 45 1 0 0.190830 9.913825 6.237838 46 1 0 -0.389455 6.452567 3.715209 47 1 0 -2.156665 6.498616 3.621120 48 1 0 -1.184044 7.378478 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778208 0.000000 5 N 5.378414 3.427797 5.617150 3.005365 0.000000 6 N 6.183121 4.702401 5.768826 3.121384 1.348293 7 N 7.488897 4.539806 5.745835 4.797321 2.185601 8 N 2.551585 5.223642 7.403765 2.809682 4.514978 9 N 9.329649 12.576992 13.252700 9.030319 10.427698 10 C 7.350859 5.169963 5.811388 4.230301 2.075077 11 C 6.306620 3.318797 5.600062 4.118769 1.344191 12 C 3.965636 2.910616 5.887940 2.415636 1.440378 13 C 3.993358 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753790 3.991426 5.469354 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296552 17 C 1.712920 6.230961 9.481425 5.005266 5.942898 18 C 2.538949 6.268493 8.773739 4.115048 5.456181 19 C 8.173506 11.465304 12.342628 8.000896 9.421258 20 C 3.976222 7.543754 9.507664 4.791885 6.230381 21 C 4.690739 8.615590 10.867731 6.118989 7.231763 22 C 6.061743 9.834933 11.684907 6.998929 8.170397 23 C 6.750405 10.111254 11.286030 6.791766 8.238101 24 C 6.282664 9.220153 9.983599 5.626054 7.374881 25 C 4.970312 7.909976 9.023282 4.493854 6.325283 26 C 5.199209 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068644 1.341868 4.015714 4.606812 29 C 7.731750 3.612035 2.345549 4.925012 4.941820 30 C 6.820816 2.344404 3.601030 4.776970 4.388185 31 C 5.519011 1.357241 4.053578 3.666246 3.354638 32 H 8.264888 6.219500 6.217042 4.910570 3.113062 33 H 6.230798 2.672158 5.813073 4.650965 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415610 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120243 10.554792 6.062926 6.844374 37 H 4.413350 8.617872 11.381205 6.625779 7.456176 38 H 6.757349 10.686958 12.732245 8.021284 9.016826 39 H 7.105369 9.668350 9.838986 5.800352 7.709980 40 H 4.910260 7.307742 8.011645 3.629791 5.812806 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901731 43 H 7.252861 2.556211 4.497958 5.741225 5.043748 44 H 3.699614 2.319880 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706825 2.576925 2.053898 46 H 4.227864 4.804232 5.416290 2.555832 5.204302 47 H 3.541566 4.577812 6.406882 3.897638 5.934004 48 H 4.647246 3.726995 4.682563 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676384 0.000000 9 N 9.783021 11.997307 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833391 0.000000 11 C 2.202429 1.316532 5.757191 11.721557 2.080961 12 C 2.436013 3.585712 3.288425 9.918936 3.463417 13 C 3.210062 4.413991 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288308 6.730758 16 C 4.958176 6.459732 1.300751 8.866554 6.177226 17 C 6.433841 8.090426 2.300817 7.744262 7.690928 18 C 5.710568 7.604182 1.376174 6.844784 7.016963 19 C 8.855301 11.078854 6.466605 1.158954 9.960684 20 C 6.186066 8.270711 2.455428 5.378699 7.481504 21 C 7.164362 9.210747 3.726574 4.819529 8.417029 22 C 7.911252 10.037652 4.865502 3.500823 9.117642 23 C 7.799635 10.017810 5.071412 2.586639 8.976868 24 C 6.909390 9.159872 4.230099 3.503390 8.103336 25 C 6.047746 8.252128 2.851320 4.822609 7.313968 26 C 3.657744 4.167874 4.416633 11.330326 4.285454 27 C 4.038093 4.526794 5.178832 11.552571 4.491590 28 C 5.010347 4.954128 6.520976 12.879340 5.160712 29 C 5.603926 5.081529 7.184860 13.934203 5.624049 30 C 5.332528 4.753860 6.661157 13.758778 5.454138 31 C 4.410854 4.285666 5.338137 12.518359 4.806614 32 H 2.093596 2.144069 6.857738 10.847310 1.077169 33 H 3.225082 2.145468 6.092305 12.480944 3.138945 34 H 3.454150 5.367750 1.993141 8.157961 4.693504 35 H 5.072977 5.879989 3.315346 10.917315 6.017467 36 H 7.319846 8.950341 3.339854 7.701902 8.556296 37 H 7.536436 9.447098 4.069758 5.620791 8.769219 38 H 8.765132 10.843087 5.823336 3.479608 9.938025 39 H 7.111841 9.369791 4.865102 3.484919 8.239537 40 H 5.537797 7.720456 2.495070 5.635459 6.796451 41 H 3.975164 4.881317 4.934007 10.780683 4.541428 42 H 6.516883 5.768602 8.253555 14.943451 6.392974 43 H 6.087969 5.234860 7.413551 14.645064 6.117990 44 H 3.279278 3.905402 3.766904 10.645112 4.105479 45 H 2.600899 4.193049 2.688217 8.939081 3.801600 46 H 5.621115 7.058347 2.928423 9.534949 6.702695 47 H 6.657405 7.844356 3.442939 10.479396 7.722571 48 H 5.897771 6.796855 4.135519 11.231572 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642819 4.775071 3.904006 4.685368 18 C 6.701572 4.261750 4.243118 3.657464 4.328557 19 C 10.729661 8.843140 8.893758 8.885360 9.193361 20 C 7.539967 5.241853 5.256238 4.914149 5.440381 21 C 8.506259 6.291204 6.504411 6.129366 6.731582 22 C 9.463013 7.367328 7.566660 7.320515 7.834368 23 C 9.560928 7.552858 7.595341 7.511086 7.870382 24 C 8.713039 6.706157 6.560959 6.562508 6.804676 25 C 7.668893 5.507048 5.307305 5.204432 5.504007 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988714 3.631445 2.524608 3.556885 3.573078 28 C 4.572010 4.768036 3.792937 4.697691 4.577415 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404260 4.703201 31 C 3.273608 3.084382 2.547410 3.131199 3.707736 32 H 3.120548 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885208 34 H 4.664426 2.621646 1.920090 2.500078 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928172 5.584989 5.825538 4.937372 5.690479 37 H 8.663935 6.452986 6.799772 6.301024 7.018443 38 H 10.278358 8.231747 8.528923 8.252390 8.813456 39 H 9.030783 7.163014 6.898069 7.032288 7.137700 40 H 7.144218 5.017002 4.583693 4.572023 4.725235 41 H 4.483904 3.885450 2.719273 3.784178 3.663077 42 H 5.422492 6.151550 5.412470 6.114834 6.040429 43 H 4.452457 5.044188 4.676144 5.091803 5.453725 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935158 3.752753 2.447905 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727609 10.276219 6.743218 27 C 4.831428 7.193723 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904877 8.754095 29 C 6.521385 8.909123 8.511750 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698404 9.050876 31 C 4.495995 6.775065 6.558801 11.439565 7.717102 32 H 7.044166 8.467655 7.696367 10.057641 7.993662 33 H 5.482361 7.202608 7.028124 11.452170 8.018997 34 H 2.496701 4.242058 3.231403 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830543 6.939756 42 H 7.578837 9.968889 9.583965 13.944747 10.595664 43 H 6.468628 8.673091 8.597225 13.567628 9.808976 44 H 3.048889 4.665103 4.601944 9.545437 5.747015 45 H 2.623883 3.921972 3.447465 7.860571 4.309529 46 H 2.745581 4.788898 4.146488 8.476583 5.019929 47 H 2.700006 4.528845 4.396404 9.376471 5.559560 48 H 3.427346 5.714997 5.377459 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012767 9.055335 9.014340 7.910069 6.698300 27 C 8.711421 9.628092 9.391616 8.171439 7.077116 28 C 10.088304 11.009972 10.756330 9.517859 8.443363 29 C 10.818254 11.836990 11.712193 10.533798 9.381854 30 C 10.271380 11.383820 11.419648 10.339550 9.106183 31 C 8.914015 10.045508 10.136030 9.105277 7.844622 32 H 8.885815 9.449502 9.195003 8.331438 7.694833 33 H 8.971357 10.023925 10.224394 9.401942 8.275178 34 H 5.160346 6.037532 5.860442 4.727907 3.549570 35 H 6.797827 8.060856 8.379134 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296118 9.100729 8.731263 7.454517 6.457862 42 H 11.893292 12.903482 12.753144 11.555297 10.422632 43 H 10.977759 12.140528 12.261846 11.232147 9.968871 44 H 6.694126 7.868452 8.214036 7.466082 6.219110 45 H 5.285860 6.338279 6.570760 5.815833 4.650907 46 H 6.373851 7.347615 7.216200 6.058006 4.837749 47 H 6.757793 7.899582 8.039811 7.069647 5.768723 48 H 7.786303 8.873265 8.855657 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174315 5.768813 6.330405 6.324685 33 H 3.350758 4.241785 4.665120 4.385996 3.517377 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235580 8.262398 9.532877 9.935545 9.105922 37 H 8.310916 9.147166 10.505859 11.120008 10.450222 38 H 10.030575 10.650327 12.032894 12.827335 12.325724 39 H 8.136499 8.216114 9.515012 10.625655 10.571208 40 H 5.880853 6.139359 7.486948 8.480737 8.301533 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615950 4.721688 5.487573 5.324603 47 H 3.997810 4.616202 5.527937 5.915380 5.449041 48 H 2.664453 3.042317 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335164 5.210200 0.000000 35 H 2.797451 7.017050 4.408720 3.506187 0.000000 36 H 7.756712 9.312489 8.044102 5.277444 5.197339 37 H 9.075156 9.309797 9.028972 5.700659 6.818896 38 H 10.973161 10.250795 10.820458 7.063411 8.932382 39 H 9.408841 8.362933 9.784383 4.992146 8.045142 40 H 7.096864 7.194305 7.758582 2.737972 5.590531 41 H 3.357738 5.078004 4.935937 3.150641 4.414765 42 H 3.376615 7.020060 5.159075 6.903258 5.942121 43 H 2.128750 7.008724 3.760248 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528476 2.456104 45 H 4.131930 4.666076 3.717795 2.380891 3.252350 46 H 4.351818 7.433069 6.367176 2.574657 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512794 48 H 3.200029 7.614888 5.754175 3.670509 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942074 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468956 0.000000 41 H 8.186650 8.843687 10.146957 7.394895 5.468644 42 H 10.990616 12.198391 13.898508 11.608715 9.502229 43 H 9.597979 11.071214 13.048297 11.517964 9.210516 44 H 5.527600 6.687982 8.667979 8.014699 5.811922 45 H 4.821171 5.458661 7.180080 6.351110 4.310352 46 H 5.805918 6.817174 8.371372 6.278930 3.955904 47 H 5.431195 6.953953 8.829566 7.477566 5.104177 48 H 6.719105 8.079163 9.864367 7.988278 5.618653 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649092 4.322117 47 H 4.729277 6.819613 6.074925 4.773343 4.901184 48 H 3.322472 5.107263 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677378362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279092102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000039 0.000007 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2926 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2246 2093. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000292 0.000001372 -0.000000086 2 9 0.000001292 0.000001728 0.000000619 3 9 0.000000331 0.000000346 0.000000201 4 8 -0.000000079 -0.000000187 -0.000000038 5 7 0.000001407 -0.000000495 0.000000772 6 7 0.000001214 -0.000000949 0.000000610 7 7 0.000002584 -0.000000667 0.000001132 8 7 -0.000000701 0.000000176 -0.000000431 9 7 -0.000002442 -0.000003351 -0.000001161 10 6 0.000001892 -0.000001138 0.000000841 11 6 0.000002119 -0.000000136 0.000001031 12 6 0.000001015 0.000000315 0.000000464 13 6 0.000000240 0.000000402 0.000000176 14 6 -0.000000097 0.000001135 -0.000000062 15 6 -0.000000788 0.000001319 -0.000000370 16 6 -0.000000180 0.000000816 -0.000000032 17 6 -0.000000718 0.000000729 -0.000000206 18 6 -0.000000755 0.000000110 -0.000000546 19 6 -0.000002091 -0.000002752 -0.000000966 20 6 -0.000001111 -0.000000718 -0.000000480 21 6 -0.000001202 -0.000000873 -0.000000506 22 6 -0.000001616 -0.000001541 -0.000000704 23 6 -0.000001706 -0.000002144 -0.000000755 24 6 -0.000001722 -0.000001848 -0.000000860 25 6 -0.000001432 -0.000001147 -0.000000756 26 6 0.000000599 0.000000721 0.000000307 27 6 0.000000353 0.000000388 0.000000204 28 6 0.000000649 0.000000695 0.000000180 29 6 0.000001074 0.000001279 0.000000530 30 6 0.000001316 0.000001635 0.000000629 31 6 0.000001105 0.000001374 0.000000440 32 1 0.000001964 -0.000001863 0.000000935 33 1 0.000002207 0.000000560 0.000001032 34 1 -0.000000322 -0.000000352 -0.000000182 35 1 0.000000223 0.000001597 0.000000115 36 1 -0.000000705 0.000000757 -0.000000349 37 1 -0.000000937 -0.000000535 -0.000000449 38 1 -0.000001548 -0.000001730 -0.000000706 39 1 -0.000001931 -0.000002263 -0.000000936 40 1 -0.000001381 -0.000001015 -0.000000624 41 1 0.000000002 -0.000000096 0.000000017 42 1 0.000001261 0.000001485 0.000000596 43 1 0.000001696 0.000002114 0.000000791 44 1 0.000001239 0.000000725 0.000000586 45 1 0.000000726 -0.000000135 0.000000320 46 1 -0.000001089 0.000000825 -0.000000514 47 1 -0.000001059 0.000001777 -0.000000511 48 1 -0.000000605 0.000001553 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003351 RMS 0.000001114 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 0.000000039 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= -5.59D-11 DEPred=-1.54D-11 R= 3.63D+00 Trust test= 3.63D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.56915650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97417 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71942 -0.00000 0.00000 -0.00001 -0.00001 0.71942 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.477981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092289 6.695096 2 9 0 -1.721942 11.017715 3.033572 3 9 0 2.311671 9.208264 -0.085589 4 8 0 1.182231 8.320714 4.471590 5 7 0 1.081386 11.279530 4.988726 6 7 0 2.355802 11.068385 5.374958 7 7 0 2.181702 13.006224 4.224077 8 7 0 -0.474764 7.323559 6.509813 9 7 0 3.565066 4.010551 12.040683 10 6 0 2.971529 12.130615 4.894056 11 6 0 0.999581 12.431908 4.301569 12 6 0 0.044971 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252584 8.310145 4.388834 15 6 0 -1.247089 7.079954 3.480823 16 6 0 -1.420931 7.886522 5.817140 17 6 0 -2.169446 7.369963 8.065338 18 6 0 -0.874238 7.027267 7.792968 19 6 0 2.814068 4.523584 11.322370 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192568 6.308582 10.084386 22 6 0 0.700481 5.696683 10.942105 23 6 0 1.887085 5.154653 10.438773 24 6 0 2.164394 5.234400 9.071835 25 6 0 1.261886 5.845972 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217012 9.191701 1.985633 28 6 0 1.306604 9.651802 0.684944 29 6 0 0.400632 10.547849 0.149009 30 6 0 -0.631536 11.001404 0.958246 31 6 0 -0.717790 10.539232 2.255860 32 1 0 4.028152 12.282148 5.038552 33 1 0 0.071184 12.800427 3.897900 34 1 0 1.026351 7.880754 5.322891 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727438 7.222454 8.973523 37 1 0 -1.096429 6.741386 10.489464 38 1 0 0.491413 5.641108 12.000456 39 1 0 3.081923 4.815732 8.684655 40 1 0 1.469427 5.903030 7.163674 41 1 0 1.944183 8.496016 2.372373 42 1 0 0.507743 10.882994 -0.871667 43 1 0 -1.364381 11.708313 0.598528 44 1 0 -0.909874 10.827903 5.198371 45 1 0 0.190828 9.913837 6.237838 46 1 0 -0.389466 6.452576 3.715214 47 1 0 -2.156677 6.498626 3.621135 48 1 0 -1.184062 7.378485 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378425 3.427802 5.617154 3.005361 0.000000 6 N 6.183125 4.702410 5.768845 3.121384 1.348293 7 N 7.488912 4.539814 5.745835 4.797312 2.185601 8 N 2.551584 5.223647 7.403760 2.809681 4.514977 9 N 9.329652 12.576997 13.252686 9.030314 10.427695 10 C 7.350867 5.169973 5.811403 4.230296 2.075077 11 C 6.306638 3.318802 5.600055 4.118759 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753784 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230973 9.481423 5.005266 5.942909 18 C 2.538949 6.268502 8.773735 4.115048 5.456187 19 C 8.173508 11.465309 12.342615 8.000892 9.421255 20 C 3.976222 7.543763 9.507658 4.791884 6.230385 21 C 4.690740 8.615619 10.867740 6.119006 7.231807 22 C 6.061744 9.834959 11.684912 6.998942 8.170434 23 C 6.750408 10.111260 11.286020 6.791763 8.238100 24 C 6.282667 9.220139 9.983572 5.626032 7.374841 25 C 4.970314 7.909961 9.023256 4.493828 6.325240 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015712 4.606817 29 C 7.731754 3.612035 2.345548 4.925011 4.941826 30 C 6.820824 2.344404 3.601030 4.776969 4.388192 31 C 5.519019 1.357241 4.053578 3.666246 3.354644 32 H 8.264893 6.219511 6.217064 4.910567 3.113062 33 H 6.230822 2.672158 5.813055 4.650954 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120256 10.554789 6.062927 6.844385 37 H 4.413351 8.617922 11.381229 6.625811 7.456256 38 H 6.757349 10.686994 12.732259 8.021305 9.016886 39 H 7.105371 9.668322 9.838943 5.800314 7.709911 40 H 4.910264 7.307708 8.011602 3.629738 5.812722 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901738 43 H 7.252870 2.556210 4.497958 5.741225 5.043755 44 H 3.699632 2.319879 6.397016 3.345311 2.052568 45 H 3.617299 3.891601 6.706828 2.576927 2.053897 46 H 4.227860 4.804230 5.416278 2.555832 5.204299 47 H 3.541555 4.577815 6.406878 3.897639 5.934005 48 H 4.647240 3.726992 4.682561 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676382 0.000000 9 N 9.783007 11.997297 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833374 0.000000 11 C 2.202429 1.316532 5.757192 11.721555 2.080961 12 C 2.436013 3.585712 3.288429 9.918939 3.463417 13 C 3.210066 4.413988 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135380 10.288307 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433843 8.090439 2.300817 7.744265 7.690933 18 C 5.710566 7.604188 1.376174 6.844785 7.016963 19 C 8.855289 11.078846 6.466605 1.158954 9.960669 20 C 6.186062 8.270714 2.455428 5.378700 7.481500 21 C 7.164400 9.210797 3.726578 4.819529 8.417072 22 C 7.911283 10.037694 4.865505 3.500823 9.117677 23 C 7.799625 10.017805 5.071412 2.586639 8.976856 24 C 6.909336 9.159820 4.230095 3.503390 8.103276 25 C 6.047689 8.252076 2.851314 4.822609 7.313908 26 C 3.657755 4.167875 4.416632 11.330323 4.285463 27 C 4.038108 4.526792 5.178828 11.552562 4.491600 28 C 5.010365 4.954130 6.520972 12.879331 5.160727 29 C 5.603944 5.081535 7.184859 13.934196 5.624067 30 C 5.332544 4.753869 6.661157 13.758776 5.454154 31 C 4.410867 4.285672 5.338139 12.518358 4.806626 32 H 2.093596 2.144069 6.857730 10.847285 1.077169 33 H 3.225081 2.145468 6.092309 12.480947 3.138945 34 H 3.454148 5.367743 1.993138 8.157958 4.693499 35 H 5.072979 5.879993 3.315346 10.917315 6.017470 36 H 7.319848 8.950356 3.339854 7.701909 8.556302 37 H 7.536510 9.447190 4.069768 5.620790 8.769302 38 H 8.765187 10.843158 5.823341 3.479609 9.938088 39 H 7.111752 9.369701 4.865096 3.484920 8.239438 40 H 5.537694 7.720358 2.495059 5.635458 6.796344 41 H 3.975177 4.881311 4.934002 10.780672 4.541435 42 H 6.516903 5.768609 8.253554 14.943443 6.392993 43 H 6.087984 5.234872 7.413553 14.645063 6.118007 44 H 3.279277 3.905403 3.766912 10.645121 4.105479 45 H 2.600895 4.193050 2.688219 8.939087 3.801599 46 H 5.621116 7.058339 2.928425 9.534949 6.702692 47 H 6.657407 7.844355 3.442936 10.479392 7.722572 48 H 5.897780 6.796855 4.135521 11.231572 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642831 4.775075 3.904005 4.685363 18 C 6.701582 4.261760 4.243121 3.657464 4.328554 19 C 10.729659 8.843144 8.893758 8.885360 9.193360 20 C 7.539975 5.241861 5.256240 4.914150 5.440379 21 C 8.506310 6.291245 6.504432 6.129372 6.731573 22 C 9.463056 7.367363 7.566677 7.320519 7.834360 23 C 9.560930 7.552863 7.595341 7.511086 7.870381 24 C 8.712999 6.706133 6.560941 6.562503 6.804682 25 C 7.668851 5.507020 5.307284 5.204426 5.504014 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682252 4.707017 5.885202 34 H 4.664420 2.621647 1.920090 2.500077 3.033648 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585000 5.825542 4.937371 5.690473 37 H 8.664025 6.453055 6.799811 6.301037 7.018430 38 H 10.278426 8.231798 8.528949 8.252397 8.813444 39 H 9.030710 7.162968 6.898037 7.032279 7.137710 40 H 7.144134 5.016940 4.583649 4.572011 4.725252 41 H 4.483895 3.885450 2.719273 3.784175 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040424 43 H 4.452462 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207092 46 H 6.166496 4.169162 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276216 6.743219 27 C 4.831427 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754092 29 C 6.521386 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050878 31 C 4.495998 6.775073 6.558806 11.439565 7.717106 32 H 7.044163 8.467657 7.696363 10.057618 7.993654 33 H 5.482367 7.202631 7.028139 11.452174 8.019010 34 H 2.496699 4.242057 3.231402 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830532 6.939750 42 H 7.578837 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673100 8.597231 13.567628 9.808981 44 H 3.048898 4.665123 4.601960 9.545446 5.747029 45 H 2.623882 3.921982 3.447474 7.860578 4.309538 46 H 2.745581 4.788895 4.146487 8.476583 5.019928 47 H 2.700004 4.528834 4.396397 9.376466 5.559553 48 H 3.427346 5.714992 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014338 7.910049 6.698279 27 C 8.711435 9.628102 9.391610 8.171415 7.077092 28 C 10.088317 11.009982 10.756323 9.517835 8.443339 29 C 10.818271 11.837003 11.712189 10.533776 9.381832 30 C 10.271402 11.383839 11.419648 10.339531 9.106163 31 C 8.914038 10.045528 10.136032 9.105259 7.844604 32 H 8.885854 9.449533 9.194984 8.331369 7.694766 33 H 8.971411 10.023972 10.224401 9.401909 8.275144 34 H 5.160361 6.037543 5.860439 4.727887 3.549546 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731254 7.454491 6.457835 42 H 11.893309 12.903495 12.753139 11.555274 10.422610 43 H 10.977784 12.140549 12.261848 11.232129 9.968853 44 H 6.694171 7.868490 8.214047 7.466065 6.219090 45 H 5.285905 6.338317 6.570767 5.815809 4.650876 46 H 6.373842 7.347607 7.216200 6.058015 4.837760 47 H 6.757770 7.899562 8.039806 7.069658 5.768736 48 H 7.786297 8.873260 8.855657 7.735911 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768834 6.330428 6.324705 33 H 3.350745 4.241768 4.665103 4.385981 3.517367 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310953 9.147196 10.505888 11.120043 10.450263 38 H 10.030601 10.650346 12.032913 12.827359 12.325753 39 H 8.136464 8.216075 9.514972 10.625617 10.571174 40 H 5.880811 6.139314 7.486905 8.480696 8.301494 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615941 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771057 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335159 5.210194 0.000000 35 H 2.797454 7.017054 4.408723 3.506186 0.000000 36 H 7.756719 9.312491 8.044128 5.277443 5.197338 37 H 9.075199 9.309877 9.029065 5.700687 6.818912 38 H 10.973192 10.250856 10.820529 7.063430 8.932391 39 H 9.408808 8.362821 9.784320 4.992113 8.045131 40 H 7.096826 7.194189 7.758508 2.737918 5.590519 41 H 3.357738 5.078014 4.935921 3.150638 4.414765 42 H 3.376615 7.020085 5.159061 6.903256 5.942123 43 H 2.128750 7.008745 3.760241 6.533407 4.522532 44 H 2.962870 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717798 2.380893 3.252345 46 H 4.351812 7.433067 6.367165 2.574657 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512795 48 H 3.200025 7.614897 5.754165 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843710 10.146971 7.394853 5.468596 42 H 10.990619 12.198425 13.898532 11.608676 9.502189 43 H 9.597988 11.071258 13.048329 11.517931 9.210479 44 H 5.527619 6.688056 8.668034 8.014662 5.811873 45 H 4.821181 5.458736 7.180134 6.351064 4.310286 46 H 5.805914 6.817160 8.371360 6.278945 3.955928 47 H 5.431183 6.953920 8.829538 7.477587 5.104210 48 H 6.719099 8.079156 9.864359 7.988287 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649093 4.322118 47 H 4.729273 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107258 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674543666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276257449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000040 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2242 1342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3099 1488. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000203 0.000001462 -0.000000162 2 9 0.000001363 0.000001666 0.000000614 3 9 0.000000415 0.000000327 0.000000142 4 8 -0.000000137 -0.000000208 -0.000000041 5 7 0.000001543 -0.000000033 0.000000591 6 7 0.000001504 -0.000001153 0.000000668 7 7 0.000002131 -0.000000669 0.000001102 8 7 -0.000000651 0.000000151 -0.000000104 9 7 -0.000002338 -0.000003374 -0.000001061 10 6 0.000001933 -0.000001409 0.000000991 11 6 0.000002022 0.000000028 0.000000921 12 6 0.000000868 0.000000084 0.000000428 13 6 0.000000424 0.000000497 0.000000119 14 6 -0.000000148 0.000001086 -0.000000053 15 6 -0.000000734 0.000001344 -0.000000354 16 6 -0.000000443 0.000000846 -0.000000322 17 6 -0.000000480 0.000000599 -0.000000335 18 6 -0.000000775 0.000000005 -0.000000254 19 6 -0.000002206 -0.000002774 -0.000001062 20 6 -0.000001176 -0.000000622 -0.000000581 21 6 -0.000001156 -0.000000874 -0.000000634 22 6 -0.000001398 -0.000001582 -0.000000700 23 6 -0.000001852 -0.000002003 -0.000000921 24 6 -0.000001779 -0.000001898 -0.000000783 25 6 -0.000001436 -0.000001207 -0.000000554 26 6 0.000000592 0.000000768 0.000000240 27 6 0.000000371 0.000000413 0.000000124 28 6 0.000000559 0.000000651 0.000000412 29 6 0.000001091 0.000001305 0.000000473 30 6 0.000001320 0.000001640 0.000000603 31 6 0.000001027 0.000001344 0.000000574 32 1 0.000002024 -0.000001838 0.000000950 33 1 0.000002338 0.000000495 0.000001107 34 1 -0.000000351 -0.000000316 -0.000000141 35 1 0.000000241 0.000001639 0.000000098 36 1 -0.000000688 0.000000741 -0.000000315 37 1 -0.000000959 -0.000000460 -0.000000438 38 1 -0.000001525 -0.000001698 -0.000000731 39 1 -0.000002014 -0.000002260 -0.000000903 40 1 -0.000001398 -0.000001043 -0.000000677 41 1 -0.000000027 -0.000000063 -0.000000031 42 1 0.000001257 0.000001496 0.000000580 43 1 0.000001693 0.000002114 0.000000795 44 1 0.000001202 0.000000721 0.000000558 45 1 0.000000748 -0.000000098 0.000000376 46 1 -0.000001102 0.000000815 -0.000000523 47 1 -0.000001083 0.000001777 -0.000000507 48 1 -0.000000604 0.000001568 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001115 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 0.000000046 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 5.32D-11 DEPred=-1.48D-11 R=-3.60D+00 Trust test=-3.60D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.61046759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.981382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092285 6.695088 2 9 0 -1.721945 11.017704 3.033576 3 9 0 2.311686 9.208294 -0.085586 4 8 0 1.182237 8.320710 4.471586 5 7 0 1.081375 11.279529 4.988730 6 7 0 2.355796 11.068388 5.374947 7 7 0 2.181671 13.006240 4.224092 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565055 4.010548 12.040691 10 6 0 2.971510 12.130628 4.894052 11 6 0 0.999554 12.431914 4.301588 12 6 0 0.044968 10.310211 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252578 8.310132 4.388826 15 6 0 -1.247074 7.079944 3.480814 16 6 0 -1.420927 7.886509 5.817131 17 6 0 -2.169441 7.369963 8.065333 18 6 0 -0.874235 7.027263 7.792962 19 6 0 2.814059 4.523580 11.322375 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192536 6.308648 10.084393 22 6 0 0.700510 5.696749 10.942116 23 6 0 1.887080 5.154650 10.438776 24 6 0 2.164359 5.234330 9.071828 25 6 0 1.261855 5.845903 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306614 9.651822 0.684948 29 6 0 0.400638 10.547867 0.149015 30 6 0 -0.631535 11.001412 0.958253 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028134 12.282167 5.038540 33 1 0 0.071151 12.800432 3.897932 34 1 0 1.026359 7.880748 5.322886 35 1 0 -2.084112 8.960738 4.117919 36 1 0 -2.727432 7.222456 8.973518 37 1 0 -1.096368 6.741509 10.489474 38 1 0 0.491467 5.641227 12.000473 39 1 0 3.081861 4.815610 8.684643 40 1 0 1.469371 5.902911 7.163656 41 1 0 1.944195 8.496029 2.372370 42 1 0 0.507750 10.883019 -0.871658 43 1 0 -1.364382 11.708319 0.598538 44 1 0 -0.909881 10.827884 5.198377 45 1 0 0.190830 9.913823 6.237838 46 1 0 -0.389453 6.452565 3.715208 47 1 0 -2.156663 6.498614 3.621118 48 1 0 -1.184041 7.378476 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378410 3.427795 5.617149 3.005366 0.000000 6 N 6.183119 4.702399 5.768823 3.121384 1.348293 7 N 7.488893 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329649 12.576992 13.252702 9.030320 10.427700 10 C 7.350856 5.169961 5.811385 4.230302 2.075077 11 C 6.306615 3.318795 5.600064 4.118771 1.344191 12 C 3.965633 2.910616 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753792 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230958 9.481426 5.005265 5.942895 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465303 12.342630 8.000897 9.421258 20 C 3.976221 7.543753 9.507665 4.791885 6.230380 21 C 4.690739 8.615586 10.867730 6.118986 7.231756 22 C 6.061743 9.834930 11.684906 6.998927 8.170391 23 C 6.750405 10.111254 11.286032 6.791767 8.238101 24 C 6.282664 9.220155 9.983603 5.626058 7.374888 25 C 4.970312 7.909978 9.023286 4.493857 6.325290 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820815 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264886 6.219498 6.217037 4.910571 3.113061 33 H 6.230792 2.672157 5.813078 4.650968 2.126861 34 H 4.165293 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120241 10.554792 6.062926 6.844370 37 H 4.413350 8.617865 11.381201 6.625774 7.456163 38 H 6.757349 10.686952 12.732242 8.021280 9.016817 39 H 7.105368 9.668355 9.838992 5.800358 7.709992 40 H 4.910260 7.307748 8.011652 3.629799 5.812820 41 H 6.505547 4.498513 2.585328 2.240095 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556210 4.497958 5.741225 5.043746 44 H 3.699608 2.319880 6.397017 3.345311 2.052568 45 H 3.617290 3.891601 6.706824 2.576925 2.053898 46 H 4.227866 4.804232 5.416292 2.555832 5.204303 47 H 3.541569 4.577812 6.406884 3.897638 5.934004 48 H 4.647248 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676385 0.000000 9 N 9.783024 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833395 0.000000 11 C 2.202430 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288425 9.918935 3.463417 13 C 3.210062 4.413991 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288308 6.730758 16 C 4.958177 6.459732 1.300751 8.866554 6.177227 17 C 6.433839 8.090422 2.300817 7.744261 7.690925 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855305 11.078856 6.466605 1.158954 9.960688 20 C 6.186068 8.270711 2.455428 5.378699 7.481505 21 C 7.164356 9.210739 3.726573 4.819529 8.417023 22 C 7.911248 10.037646 4.865501 3.500823 9.117637 23 C 7.799638 10.017811 5.071412 2.586639 8.976871 24 C 6.909400 9.159881 4.230099 3.503390 8.103347 25 C 6.047756 8.252137 2.851320 4.822609 7.313978 26 C 3.657742 4.167874 4.416633 11.330327 4.285453 27 C 4.038090 4.526795 5.178832 11.552572 4.491588 28 C 5.010343 4.954128 6.520976 12.879341 5.160709 29 C 5.603922 5.081527 7.184861 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758778 5.454134 31 C 4.410852 4.285665 5.338138 12.518359 4.806611 32 H 2.093596 2.144069 6.857741 10.847315 1.077169 33 H 3.225082 2.145468 6.092305 12.480943 3.138945 34 H 3.454151 5.367752 1.993141 8.157961 4.693505 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319844 8.950335 3.339854 7.701902 8.556293 37 H 7.536425 9.447084 4.069757 5.620791 8.769206 38 H 8.765124 10.843077 5.823335 3.479608 9.938016 39 H 7.111856 9.369807 4.865103 3.484919 8.239554 40 H 5.537814 7.720472 2.495071 5.635459 6.796469 41 H 3.975162 4.881318 4.934008 10.780685 4.541427 42 H 6.516879 5.768600 8.253556 14.943452 6.392970 43 H 6.087965 5.234858 7.413551 14.645064 6.117986 44 H 3.279278 3.905401 3.766903 10.645111 4.105479 45 H 2.600899 4.193049 2.688217 8.939080 3.801601 46 H 5.621115 7.058349 2.928423 9.534949 6.702696 47 H 6.657405 7.844356 3.442938 10.479396 7.722571 48 H 5.897770 6.796856 4.135519 11.231571 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059154 4.642816 4.775070 3.904006 4.685370 18 C 6.701570 4.261748 4.243118 3.657464 4.328557 19 C 10.729661 8.843140 8.893759 8.885360 9.193361 20 C 7.539966 5.241851 5.256238 4.914149 5.440381 21 C 8.506251 6.291198 6.504407 6.129365 6.731583 22 C 9.463006 7.367323 7.566657 7.320514 7.834369 23 C 9.560929 7.552857 7.595341 7.511086 7.870382 24 C 8.713046 6.706161 6.560962 6.562509 6.804675 25 C 7.668900 5.507053 5.307308 5.204433 5.504006 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084381 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928166 5.584985 5.825537 4.937372 5.690481 37 H 8.663921 6.452975 6.799767 6.301022 7.018445 38 H 10.278348 8.231740 8.528919 8.252389 8.813458 39 H 9.030796 7.163021 6.898074 7.032289 7.137698 40 H 7.144232 5.017012 4.583700 4.572024 4.725232 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825329 8.127925 7.909868 12.698404 9.050875 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044167 8.467653 7.696368 10.057646 7.993664 33 H 5.482359 7.202601 7.028121 11.452169 8.018995 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830545 6.939757 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597225 13.567628 9.808976 44 H 3.048887 4.665098 4.601941 9.545435 5.747012 45 H 2.623883 3.921969 3.447463 7.860570 4.309527 46 H 2.745581 4.788900 4.146489 8.476583 5.019930 47 H 2.700007 4.528848 4.396405 9.376471 5.559561 48 H 3.427346 5.714999 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910072 6.698303 27 C 8.711419 9.628090 9.391617 8.171443 7.077120 28 C 10.088302 11.009970 10.756331 9.517863 8.443367 29 C 10.818251 11.836988 11.712194 10.533801 9.381857 30 C 10.271377 11.383818 11.419648 10.339553 9.106186 31 C 8.914011 10.045505 10.136030 9.105280 7.844625 32 H 8.885810 9.449498 9.195007 8.331451 7.694845 33 H 8.971348 10.023917 10.224393 9.401947 8.275183 34 H 5.160344 6.037530 5.860442 4.727910 3.549574 35 H 6.797826 8.060856 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296117 9.100728 8.731264 7.454521 6.457866 42 H 11.893289 12.903480 12.753144 11.555300 10.422636 43 H 10.977755 12.140525 12.261846 11.232150 9.968873 44 H 6.694119 7.868445 8.214034 7.466084 6.219113 45 H 5.285853 6.338273 6.570758 5.815837 4.650911 46 H 6.373853 7.347616 7.216200 6.058005 4.837747 47 H 6.757796 7.899585 8.039811 7.069645 5.768720 48 H 7.786304 8.873266 8.855657 7.735904 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174312 5.768809 6.330400 6.324681 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310910 9.147162 10.505854 11.120003 10.450216 38 H 10.030571 10.650324 12.032891 12.827331 12.325719 39 H 8.136504 8.216120 9.515018 10.625661 10.571214 40 H 5.880860 6.139366 7.486955 8.480743 8.301539 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017049 4.408719 3.506187 0.000000 36 H 7.756710 9.312487 8.044095 5.277443 5.197338 37 H 9.075150 9.309785 9.028957 5.700654 6.818894 38 H 10.973157 10.250786 10.820446 7.063408 8.932380 39 H 9.408846 8.362953 9.784394 4.992151 8.045143 40 H 7.096870 7.194324 7.758593 2.737980 5.590533 41 H 3.357738 5.078002 4.935941 3.150641 4.414765 42 H 3.376615 7.020054 5.159078 6.903258 5.942121 43 H 2.128750 7.008719 3.760249 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717794 2.380890 3.252351 46 H 4.351819 7.433070 6.367178 2.574656 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512793 48 H 3.200030 7.614887 5.754177 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843683 10.146955 7.394901 5.468651 42 H 10.990616 12.198386 13.898505 11.608721 9.502235 43 H 9.597978 11.071208 13.048292 11.517969 9.210521 44 H 5.527594 6.687970 8.667970 8.014705 5.811930 45 H 4.821168 5.458650 7.180071 6.351117 4.310362 46 H 5.805920 6.817176 8.371374 6.278927 3.955900 47 H 5.431199 6.953959 8.829570 7.477562 5.104172 48 H 6.719107 8.079165 9.864368 7.988276 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677997847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279711574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000046 0.000008 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3464 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000282 0.000001351 -0.000000057 2 9 0.000001282 0.000001728 0.000000628 3 9 0.000000326 0.000000346 0.000000206 4 8 -0.000000075 -0.000000195 -0.000000067 5 7 0.000001354 -0.000000551 0.000000801 6 7 0.000001167 -0.000000930 0.000000602 7 7 0.000002656 -0.000000662 0.000001149 8 7 -0.000000637 0.000000187 -0.000000499 9 7 -0.000002474 -0.000003335 -0.000001192 10 6 0.000001899 -0.000001083 0.000000805 11 6 0.000002136 -0.000000183 0.000001036 12 6 0.000001030 0.000000350 0.000000468 13 6 0.000000214 0.000000406 0.000000188 14 6 -0.000000072 0.000001122 -0.000000064 15 6 -0.000000791 0.000001324 -0.000000377 16 6 -0.000000184 0.000000837 0.000000018 17 6 -0.000000761 0.000000760 -0.000000231 18 6 -0.000000808 0.000000124 -0.000000546 19 6 -0.000002065 -0.000002763 -0.000000942 20 6 -0.000001098 -0.000000726 -0.000000491 21 6 -0.000001196 -0.000000885 -0.000000443 22 6 -0.000001593 -0.000001555 -0.000000721 23 6 -0.000001728 -0.000002136 -0.000000748 24 6 -0.000001721 -0.000001844 -0.000000824 25 6 -0.000001395 -0.000001162 -0.000000783 26 6 0.000000590 0.000000711 0.000000321 27 6 0.000000339 0.000000388 0.000000221 28 6 0.000000646 0.000000714 0.000000143 29 6 0.000001070 0.000001273 0.000000542 30 6 0.000001323 0.000001628 0.000000635 31 6 0.000001135 0.000001366 0.000000423 32 1 0.000001957 -0.000001866 0.000000936 33 1 0.000002194 0.000000566 0.000001022 34 1 -0.000000334 -0.000000352 -0.000000180 35 1 0.000000226 0.000001594 0.000000115 36 1 -0.000000709 0.000000751 -0.000000346 37 1 -0.000000951 -0.000000536 -0.000000454 38 1 -0.000001553 -0.000001733 -0.000000717 39 1 -0.000001929 -0.000002259 -0.000000944 40 1 -0.000001383 -0.000001008 -0.000000633 41 1 0.000000011 -0.000000105 0.000000025 42 1 0.000001261 0.000001481 0.000000602 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001247 0.000000734 0.000000591 45 1 0.000000722 -0.000000142 0.000000316 46 1 -0.000001085 0.000000825 -0.000000512 47 1 -0.000001055 0.000001780 -0.000000510 48 1 -0.000000603 0.000001550 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001115 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 0.000000051 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.41D-11 DEPred=-1.98D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.43301606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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-0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.389363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092290 6.695097 2 9 0 -1.721943 11.017715 3.033570 3 9 0 2.311670 9.208260 -0.085589 4 8 0 1.182230 8.320716 4.471591 5 7 0 1.081387 11.279532 4.988726 6 7 0 2.355801 11.068387 5.374962 7 7 0 2.181706 13.006223 4.224075 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565066 4.010548 12.040681 10 6 0 2.971530 12.130615 4.894058 11 6 0 0.999583 12.431907 4.301566 12 6 0 0.044970 10.310224 5.235652 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252585 8.310146 4.388835 15 6 0 -1.247089 7.079956 3.480825 16 6 0 -1.420931 7.886524 5.817142 17 6 0 -2.169446 7.369964 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523582 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192571 6.308576 10.084386 22 6 0 0.700479 5.696677 10.942104 23 6 0 1.887086 5.154652 10.438772 24 6 0 2.164397 5.234405 9.071835 25 6 0 1.261889 5.845977 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191700 1.985633 28 6 0 1.306603 9.651800 0.684944 29 6 0 0.400631 10.547846 0.149008 30 6 0 -0.631537 11.001402 0.958244 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028153 12.282148 5.038557 33 1 0 0.071188 12.800426 3.897894 34 1 0 1.026351 7.880756 5.322892 35 1 0 -2.084117 8.960754 4.117931 36 1 0 -2.727438 7.222455 8.973524 37 1 0 -1.096434 6.741375 10.489463 38 1 0 0.491408 5.641096 12.000454 39 1 0 3.081927 4.815742 8.684655 40 1 0 1.469432 5.903040 7.163676 41 1 0 1.944182 8.496016 2.372374 42 1 0 0.507742 10.882990 -0.871669 43 1 0 -1.364382 11.708311 0.598526 44 1 0 -0.909874 10.827906 5.198369 45 1 0 0.190826 9.913840 6.237837 46 1 0 -0.389466 6.452577 3.715215 47 1 0 -2.156677 6.498626 3.621137 48 1 0 -1.184064 7.378485 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378426 3.427804 5.617155 3.005360 0.000000 6 N 6.183124 4.702412 5.768850 3.121384 1.348293 7 N 7.488914 4.539817 5.745834 4.797310 2.185601 8 N 2.551584 5.223648 7.403759 2.809680 4.514977 9 N 9.329652 12.576999 13.252684 9.030314 10.427696 10 C 7.350867 5.169976 5.811407 4.230295 2.075077 11 C 6.306640 3.318804 5.600053 4.118757 1.344191 12 C 3.965648 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063980 5.790595 2.436244 3.824204 15 C 3.753784 3.991425 5.469347 2.902188 5.033091 16 C 1.732903 4.200386 7.107850 2.962343 4.296553 17 C 1.712920 6.230975 9.481422 5.005266 5.942910 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173508 11.465310 12.342613 8.000892 9.421256 20 C 3.976223 7.543764 9.507657 4.791883 6.230387 21 C 4.690740 8.615623 10.867740 6.119007 7.231813 22 C 6.061744 9.834962 11.684912 6.998944 8.170439 23 C 6.750408 10.111262 11.286018 6.791763 8.238101 24 C 6.282667 9.220139 9.983568 5.626030 7.374839 25 C 4.970315 7.909960 9.023253 4.493826 6.325237 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820825 2.344404 3.601030 4.776969 4.388194 31 C 5.519020 1.357241 4.053578 3.666246 3.354645 32 H 8.264892 6.219514 6.217070 4.910566 3.113062 33 H 6.230825 2.672158 5.813050 4.650951 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353317 6.087182 3.347201 4.019382 36 H 2.444968 7.120257 10.554788 6.062927 6.844387 37 H 4.413351 8.617928 11.381231 6.625814 7.456264 38 H 6.757349 10.686999 12.732260 8.021308 9.016893 39 H 7.105371 9.668320 9.838938 5.800311 7.709905 40 H 4.910265 7.307705 8.011597 3.629733 5.812714 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901740 43 H 7.252872 2.556210 4.497958 5.741225 5.043757 44 H 3.699634 2.319879 6.397016 3.345311 2.052568 45 H 3.617298 3.891600 6.706828 2.576927 2.053897 46 H 4.227860 4.804229 5.416275 2.555832 5.204299 47 H 3.541554 4.577815 6.406876 3.897639 5.934005 48 H 4.647240 3.726991 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783006 11.997298 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833373 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288430 9.918942 3.463417 13 C 3.210067 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288306 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177224 17 C 6.433842 8.090441 2.300817 7.744265 7.690933 18 C 5.710565 7.604188 1.376174 6.844785 7.016962 19 C 8.855288 11.078846 6.466605 1.158954 9.960668 20 C 6.186061 8.270715 2.455428 5.378700 7.481499 21 C 7.164403 9.210803 3.726579 4.819529 8.417076 22 C 7.911285 10.037699 4.865506 3.500823 9.117680 23 C 7.799624 10.017805 5.071412 2.586639 8.976856 24 C 6.909331 9.159816 4.230094 3.503390 8.103271 25 C 6.047684 8.252071 2.851314 4.822609 7.313902 26 C 3.657758 4.167875 4.416632 11.330323 4.285465 27 C 4.038111 4.526792 5.178828 11.552561 4.491603 28 C 5.010369 4.954130 6.520972 12.879329 5.160731 29 C 5.603949 5.081537 7.184858 13.934195 5.624072 30 C 5.332548 4.753871 6.661157 13.758776 5.454158 31 C 4.410870 4.285674 5.338139 12.518359 4.806629 32 H 2.093596 2.144069 6.857728 10.847283 1.077169 33 H 3.225081 2.145468 6.092310 12.480950 3.138945 34 H 3.454148 5.367742 1.993137 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319847 8.950358 3.339854 7.701910 8.556302 37 H 7.536517 9.447200 4.069769 5.620789 8.769309 38 H 8.765192 10.843166 5.823341 3.479609 9.938094 39 H 7.111744 9.369693 4.865095 3.484920 8.239429 40 H 5.537685 7.720349 2.495058 5.635458 6.796333 41 H 3.975180 4.881309 4.934001 10.780670 4.541437 42 H 6.516908 5.768611 8.253553 14.943442 6.392998 43 H 6.087988 5.234875 7.413553 14.645064 6.118012 44 H 3.279276 3.905404 3.766914 10.645125 4.105479 45 H 2.600894 4.193050 2.688220 8.939090 3.801598 46 H 5.621116 7.058338 2.928425 9.534947 6.702692 47 H 6.657407 7.844355 3.442935 10.479389 7.722573 48 H 5.897782 6.796855 4.135520 11.231571 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059179 4.642833 4.775076 3.904005 4.685362 18 C 6.701583 4.261761 4.243122 3.657464 4.328553 19 C 10.729661 8.843147 8.893758 8.885359 9.193359 20 C 7.539977 5.241863 5.256241 4.914149 5.440378 21 C 8.506317 6.291250 6.504434 6.129372 6.731571 22 C 9.463062 7.367368 7.566679 7.320520 7.834358 23 C 9.560932 7.552866 7.595342 7.511086 7.870380 24 C 8.712996 6.706132 6.560940 6.562502 6.804681 25 C 7.668848 5.507018 5.307282 5.204425 5.504014 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556883 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885200 34 H 4.664418 2.621647 1.920090 2.500076 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928195 5.585002 5.825542 4.937371 5.690472 37 H 8.664036 6.453063 6.799815 6.301038 7.018429 38 H 10.278435 8.231804 8.528953 8.252398 8.813442 39 H 9.030704 7.162965 6.898034 7.032278 7.137710 40 H 7.144126 5.016935 4.583645 4.572010 4.725252 41 H 4.483892 3.885450 2.719272 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044191 4.676144 5.091804 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560139 7.378067 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127934 7.909873 12.698402 9.050879 31 C 4.495998 6.775074 6.558807 11.439566 7.717107 32 H 7.044162 8.467655 7.696361 10.057616 7.993652 33 H 5.482369 7.202635 7.028142 11.452177 8.019014 34 H 2.496698 4.242056 3.231402 7.103539 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673101 8.597232 13.567629 9.808982 44 H 3.048899 4.665126 4.601963 9.545450 5.747033 45 H 2.623882 3.921983 3.447476 7.860581 4.309541 46 H 2.745581 4.788894 4.146486 8.476582 5.019927 47 H 2.700003 4.528833 4.396395 9.376464 5.559550 48 H 3.427346 5.714992 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055352 9.014339 7.910047 6.698277 27 C 8.711436 9.628103 9.391609 8.171412 7.077089 28 C 10.088318 11.009983 10.756322 9.517832 8.443336 29 C 10.818273 11.837005 11.712188 10.533773 9.381829 30 C 10.271405 11.383841 11.419648 10.339529 9.106161 31 C 8.914041 10.045531 10.136033 9.105258 7.844602 32 H 8.885857 9.449535 9.194982 8.331362 7.694758 33 H 8.971419 10.023979 10.224404 9.401908 8.275142 34 H 5.160363 6.037545 5.860439 4.727885 3.549544 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100735 8.731252 7.454488 6.457831 42 H 11.893310 12.903497 12.753138 11.555271 10.422607 43 H 10.977787 12.140552 12.261849 11.232128 9.968851 44 H 6.694178 7.868497 8.214051 7.466066 6.219090 45 H 5.285911 6.338323 6.570770 5.815809 4.650875 46 H 6.373840 7.347605 7.216199 6.058015 4.837759 47 H 6.757767 7.899558 8.039803 7.069657 5.768735 48 H 7.786296 8.873259 8.855656 7.735910 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174629 5.174334 5.768839 6.330435 6.324711 33 H 3.350741 4.241763 4.665099 4.385977 3.517364 34 H 3.182781 3.590574 4.972494 5.854397 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105929 37 H 8.310957 9.147199 10.505891 11.120047 10.450268 38 H 10.030604 10.650348 12.032915 12.827362 12.325757 39 H 8.136461 8.216071 9.514968 10.625613 10.571170 40 H 5.880807 6.139310 7.486900 8.480691 8.301491 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669943 6.125343 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799656 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771061 0.000000 33 H 2.903750 4.150578 0.000000 34 H 4.417716 5.335158 5.210193 0.000000 35 H 2.797455 7.017055 4.408723 3.506185 0.000000 36 H 7.756720 9.312490 8.044134 5.277443 5.197338 37 H 9.075204 9.309883 9.029077 5.700690 6.818914 38 H 10.973196 10.250860 10.820539 7.063432 8.932392 39 H 9.408806 8.362810 9.784315 4.992110 8.045130 40 H 7.096822 7.194178 7.758502 2.737913 5.590518 41 H 3.357738 5.078017 4.935916 3.150637 4.414765 42 H 3.376615 7.020092 5.159057 6.903256 5.942124 43 H 2.128750 7.008751 3.760240 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433067 6.367162 2.574656 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512795 48 H 3.200025 7.614899 5.754163 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843712 10.146972 7.394849 5.468591 42 H 10.990620 12.198429 13.898534 11.608672 9.502184 43 H 9.597990 11.071264 13.048333 11.517928 9.210475 44 H 5.527622 6.688065 8.668042 8.014661 5.811870 45 H 4.821182 5.458744 7.180142 6.351062 4.310281 46 H 5.805914 6.817158 8.371357 6.278944 3.955929 47 H 5.431182 6.953916 8.829534 7.477586 5.104211 48 H 6.719098 8.079155 9.864358 7.988286 5.618667 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187644 4.649093 4.322118 47 H 4.729273 6.819610 6.074925 4.773346 4.901181 48 H 3.322474 5.107257 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673854563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275568357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000052 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3426 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3174 2644. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000177 0.000001469 -0.000000177 2 9 0.000001374 0.000001663 0.000000608 3 9 0.000000421 0.000000327 0.000000137 4 8 -0.000000139 -0.000000206 -0.000000023 5 7 0.000001599 0.000000027 0.000000549 6 7 0.000001552 -0.000001179 0.000000684 7 7 0.000002059 -0.000000680 0.000001079 8 7 -0.000000658 0.000000146 -0.000000085 9 7 -0.000002313 -0.000003382 -0.000001037 10 6 0.000001925 -0.000001461 0.000001025 11 6 0.000001998 0.000000083 0.000000926 12 6 0.000000850 0.000000047 0.000000421 13 6 0.000000452 0.000000497 0.000000108 14 6 -0.000000168 0.000001093 -0.000000039 15 6 -0.000000731 0.000001342 -0.000000346 16 6 -0.000000493 0.000000838 -0.000000363 17 6 -0.000000456 0.000000581 -0.000000355 18 6 -0.000000774 -0.000000012 -0.000000191 19 6 -0.000002231 -0.000002771 -0.000001084 20 6 -0.000001177 -0.000000614 -0.000000572 21 6 -0.000001164 -0.000000864 -0.000000675 22 6 -0.000001395 -0.000001578 -0.000000695 23 6 -0.000001846 -0.000002000 -0.000000926 24 6 -0.000001782 -0.000001906 -0.000000793 25 6 -0.000001452 -0.000001203 -0.000000539 26 6 0.000000599 0.000000779 0.000000228 27 6 0.000000386 0.000000412 0.000000106 28 6 0.000000561 0.000000632 0.000000448 29 6 0.000001093 0.000001314 0.000000461 30 6 0.000001313 0.000001648 0.000000595 31 6 0.000000998 0.000001350 0.000000592 32 1 0.000002034 -0.000001835 0.000000950 33 1 0.000002353 0.000000488 0.000001118 34 1 -0.000000343 -0.000000313 -0.000000135 35 1 0.000000242 0.000001641 0.000000096 36 1 -0.000000678 0.000000742 -0.000000311 37 1 -0.000000950 -0.000000455 -0.000000441 38 1 -0.000001522 -0.000001694 -0.000000724 39 1 -0.000002020 -0.000002260 -0.000000899 40 1 -0.000001402 -0.000001047 -0.000000674 41 1 -0.000000036 -0.000000055 -0.000000040 42 1 0.000001257 0.000001498 0.000000574 43 1 0.000001694 0.000002114 0.000000796 44 1 0.000001192 0.000000713 0.000000553 45 1 0.000000753 -0.000000089 0.000000379 46 1 -0.000001106 0.000000815 -0.000000526 47 1 -0.000001088 0.000001777 -0.000000508 48 1 -0.000000603 0.000001571 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001116 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 0.000000059 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= 6.18D-11 DEPred=-2.39D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.81922348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.88428. Iteration 1 RMS(Cart)= 0.00003784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 -0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 -0.00000 0.00000 -0.00000 1.89574 A38 1.89502 0.00000 -0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 0.00000 0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 -0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 -0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 -0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 -0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 -0.00000 0.00000 2.09090 A57 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A58 2.09660 0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A63 2.10764 0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 A69 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 -0.00000 0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A80 2.08286 0.00000 -0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 -0.00000 0.00000 2.05660 A83 2.15132 -0.00000 -0.00000 0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 -0.00000 0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00001 -0.00001 0.00000 3.13446 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00001 -3.11575 D5 1.20418 -0.00000 -0.00000 -0.00000 -0.00001 1.20417 D6 -0.89368 0.00000 -0.00000 -0.00000 -0.00001 -0.89369 D7 -2.97416 -0.00000 -0.00000 -0.00000 -0.00001 -2.97417 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 -0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 -0.00000 0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 -0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00001 0.00000 0.00001 -1.37706 D15 2.76819 0.00000 0.00001 0.00000 0.00001 2.76820 D16 0.71941 0.00000 0.00001 0.00000 0.00001 0.71943 D17 1.67888 0.00000 0.00001 0.00000 0.00001 1.67889 D18 -0.45904 0.00000 0.00001 0.00000 0.00001 -0.45903 D19 -2.50782 0.00000 0.00001 0.00000 0.00001 -2.50781 D20 -0.00252 -0.00000 -0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 -0.00000 0.00000 -0.00000 3.13089 D22 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 -0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 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-3.13692 D82 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00252 D83 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00000 0.00001 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D95 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 -0.00000 0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 -0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.682289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900732 8.092267 6.695083 2 9 0 -1.721943 11.017710 3.033578 3 9 0 2.311680 9.208287 -0.085587 4 8 0 1.182235 8.320711 4.471587 5 7 0 1.081380 11.279529 4.988730 6 7 0 2.355800 11.068384 5.374948 7 7 0 2.181682 13.006235 4.224089 8 7 0 -0.474761 7.323554 6.509808 9 7 0 3.565059 4.010557 12.040693 10 6 0 2.971518 12.130622 4.894051 11 6 0 0.999563 12.431913 4.301586 12 6 0 0.044970 10.310214 5.235656 13 6 0 0.064277 9.133269 4.230943 14 6 0 -1.252580 8.310137 4.388828 15 6 0 -1.247079 7.079949 3.480814 16 6 0 -1.420929 7.886510 5.817133 17 6 0 -2.169448 7.369944 8.065328 18 6 0 -0.874237 7.027259 7.792961 19 6 0 2.814063 4.523588 11.322377 20 6 0 0.071304 6.388392 8.713536 21 6 0 -0.192540 6.308642 10.084392 22 6 0 0.700507 5.696745 10.942115 23 6 0 1.887082 5.154655 10.438777 24 6 0 2.164364 5.234342 9.071830 25 6 0 1.261859 5.845912 8.221754 26 6 0 0.183831 9.635117 2.804466 27 6 0 1.217018 9.191710 1.985634 28 6 0 1.306610 9.651818 0.684948 29 6 0 0.400636 10.547865 0.149015 30 6 0 -0.631535 11.001413 0.958253 31 6 0 -0.717789 10.539234 2.255864 32 1 0 4.028142 12.282157 5.038538 33 1 0 0.071161 12.800433 3.897929 34 1 0 1.026358 7.880751 5.322888 35 1 0 -2.084114 8.960743 4.117924 36 1 0 -2.727442 7.222425 8.973510 37 1 0 -1.096375 6.741497 10.489471 38 1 0 0.491461 5.641218 12.000472 39 1 0 3.081871 4.815629 8.684647 40 1 0 1.469378 5.902924 7.163659 41 1 0 1.944191 8.496026 2.372371 42 1 0 0.507747 10.883015 -0.871659 43 1 0 -1.364381 11.708321 0.598538 44 1 0 -0.909878 10.827890 5.198378 45 1 0 0.190831 9.913826 6.237839 46 1 0 -0.389457 6.452570 3.715207 47 1 0 -2.156668 6.498620 3.621119 48 1 0 -1.184048 7.378483 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832637 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654755 4.216151 4.778208 0.000000 5 N 5.378429 3.427797 5.617150 3.005364 0.000000 6 N 6.183135 4.702401 5.768825 3.121382 1.348293 7 N 7.488913 4.539806 5.745834 4.797321 2.185601 8 N 2.551585 5.223642 7.403763 2.809680 4.514974 9 N 9.329649 12.576991 13.252698 9.030318 10.427694 10 C 7.350874 5.169963 5.811387 4.230299 2.075077 11 C 6.306636 3.318797 5.600062 4.118769 1.344191 12 C 3.965650 2.910616 5.887941 2.415636 1.440378 13 C 3.993363 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790597 2.436244 3.824204 15 C 3.753782 3.991425 5.469351 2.902186 5.033090 16 C 1.732903 4.200381 7.107852 2.962344 4.296554 17 C 1.712920 6.230968 9.481425 5.005268 5.942911 18 C 2.538949 6.268496 8.773738 4.115048 5.456185 19 C 8.173506 11.465303 12.342627 8.000896 9.421254 20 C 3.976221 7.543755 9.507663 4.791884 6.230381 21 C 4.690739 8.615589 10.867729 6.118988 7.231761 22 C 6.061743 9.834932 11.684905 6.998928 8.170394 23 C 6.750405 10.111254 11.286029 6.791765 8.238098 24 C 6.282664 9.220153 9.983598 5.626054 7.374880 25 C 4.970311 7.909977 9.023281 4.493854 6.325284 26 C 5.199213 2.365593 3.614185 2.346011 2.877619 27 C 6.351658 3.615239 2.342758 2.634352 3.660051 28 C 7.500378 4.068644 1.341868 4.015713 4.606811 29 C 7.731753 3.612035 2.345549 4.925011 4.941820 30 C 6.820822 2.344404 3.601030 4.776969 4.388185 31 C 5.519018 1.357241 4.053578 3.666246 3.354638 32 H 8.264903 6.219500 6.217039 4.910568 3.113062 33 H 6.230814 2.672158 5.813075 4.650966 2.126861 34 H 4.165296 4.757585 5.715418 0.970864 3.415609 35 H 2.839520 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120253 10.554792 6.062930 6.844391 37 H 4.413350 8.617870 11.381202 6.625777 7.456173 38 H 6.757349 10.686956 12.732242 8.021282 9.016822 39 H 7.105368 9.668351 9.838985 5.800352 7.709979 40 H 4.910260 7.307745 8.011645 3.629793 5.812808 41 H 6.505547 4.498513 2.585328 2.240093 3.916333 42 H 8.755661 4.498949 2.583950 5.964111 5.901731 43 H 7.252868 2.556210 4.497958 5.741225 5.043748 44 H 3.699630 2.319880 6.397017 3.345311 2.052568 45 H 3.617308 3.891601 6.706825 2.576926 2.053898 46 H 4.227857 4.804231 5.416286 2.555832 5.204301 47 H 3.541553 4.577812 6.406879 3.897638 5.934004 48 H 4.647239 3.726994 4.682560 3.260515 5.183346 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676381 0.000000 9 N 9.783016 11.997302 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833385 0.000000 11 C 2.202429 1.316532 5.757188 11.721552 2.080961 12 C 2.436013 3.585712 3.288422 9.918933 3.463417 13 C 3.210061 4.413990 2.959537 9.974460 4.227988 14 C 4.647662 5.820191 2.465138 10.012346 5.717898 15 C 5.698780 6.886924 3.135383 10.288312 6.730757 16 C 4.958178 6.459734 1.300751 8.866554 6.177228 17 C 6.433854 8.090440 2.300817 7.744261 7.690941 18 C 5.710571 7.604186 1.376174 6.844784 7.016967 19 C 8.855297 11.078849 6.466605 1.158954 9.960679 20 C 6.186067 8.270711 2.455428 5.378699 7.481504 21 C 7.164360 9.210745 3.726573 4.819529 8.417027 22 C 7.911249 10.037648 4.865501 3.500823 9.117639 23 C 7.799632 10.017806 5.071412 2.586639 8.976864 24 C 6.909388 9.159870 4.230100 3.503390 8.103333 25 C 6.047746 8.252128 2.851321 4.822609 7.313967 26 C 3.657742 4.167874 4.416631 11.330325 4.285453 27 C 4.038091 4.526793 5.178830 11.552570 4.491588 28 C 5.010345 4.954128 6.520974 12.879339 5.160711 29 C 5.603925 5.081528 7.184858 13.934202 5.624048 30 C 5.332527 4.753860 6.661155 13.758777 5.454137 31 C 4.410853 4.285666 5.338136 12.518357 4.806613 32 H 2.093596 2.144069 6.857734 10.847303 1.077169 33 H 3.225081 2.145468 6.092302 12.480939 3.138945 34 H 3.454147 5.367748 1.993139 8.157960 4.693501 35 H 5.072976 5.879990 3.315346 10.917315 6.017467 36 H 7.319864 8.950360 3.339854 7.701901 8.556315 37 H 7.536433 9.447096 4.069756 5.620791 8.769216 38 H 8.765128 10.843083 5.823335 3.479608 9.938021 39 H 7.111838 9.369789 4.865104 3.484919 8.239533 40 H 5.537798 7.720458 2.495072 5.635459 6.796452 41 H 3.975162 4.881316 4.934005 10.780682 4.541426 42 H 6.516882 5.768602 8.253554 14.943449 6.392973 43 H 6.087968 5.234860 7.413550 14.645063 6.117989 44 H 3.279278 3.905402 3.766902 10.645110 4.105479 45 H 2.600899 4.193050 2.688213 8.939078 3.801601 46 H 5.621113 7.058345 2.928427 9.534954 6.702693 47 H 6.657404 7.844355 3.442943 10.479401 7.722570 48 H 5.897770 6.796854 4.135522 11.231576 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891594 2.505243 1.499285 2.477731 17 C 7.059172 4.642831 4.775076 3.904006 4.685363 18 C 6.701576 4.261754 4.243119 3.657464 4.328556 19 C 10.729656 8.843138 8.893757 8.885361 9.193365 20 C 7.539968 5.241853 5.256238 4.914150 5.440382 21 C 8.506257 6.291202 6.504409 6.129365 6.731583 22 C 9.463009 7.367326 7.566658 7.320514 7.834370 23 C 9.560925 7.552855 7.595340 7.511087 7.870386 24 C 8.713038 6.706157 6.560959 6.562509 6.804680 25 C 7.668894 5.507049 5.307306 5.204433 5.504010 26 C 3.275493 2.526999 1.516899 2.515761 3.005633 27 C 3.988714 3.631445 2.524607 3.556885 3.573076 28 C 4.572010 4.768036 3.792937 4.697690 4.577413 29 C 4.599151 5.104595 4.333169 5.071150 5.083531 30 C 3.985560 4.385384 3.832051 4.404260 4.703199 31 C 3.273608 3.084382 2.547410 3.131199 3.707735 32 H 3.120547 4.448941 5.126396 6.639660 7.570828 33 H 1.077347 2.826905 3.682259 4.707019 5.885208 34 H 4.664424 2.621645 1.920090 2.500079 3.033650 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928191 5.585003 5.825543 4.937372 5.690473 37 H 8.663932 6.452983 6.799769 6.301022 7.018443 38 H 10.278354 8.231744 8.528921 8.252389 8.813458 39 H 9.030781 7.163013 6.898070 7.032290 7.137705 40 H 7.144220 5.017005 4.583695 4.572025 4.725238 41 H 4.483904 3.885449 2.719273 3.784177 3.663075 42 H 5.422493 6.151550 5.412470 6.114833 6.040426 43 H 4.452458 5.044189 4.676144 5.091803 5.453723 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841496 4.207093 46 H 6.166503 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712548 3.018468 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835237 6.192382 5.727610 10.276218 6.743218 27 C 4.831428 7.193724 6.540891 10.560146 7.378070 28 C 6.074134 8.471124 7.884685 11.904876 8.754094 29 C 6.521385 8.909126 8.511750 12.921322 9.526840 30 C 5.825330 8.127931 7.909870 12.698402 9.050876 31 C 4.495996 6.775070 6.558802 11.439564 7.717103 32 H 7.044167 8.467669 7.696371 10.057635 7.993663 33 H 5.482364 7.202621 7.028128 11.452166 8.018998 34 H 2.496702 4.242060 3.231404 7.103541 3.825670 35 H 2.116862 4.256751 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854062 7.113357 6.283599 9.830542 6.939755 42 H 7.578837 9.968891 9.583965 13.944745 10.595663 43 H 6.468629 8.673096 8.597227 13.567627 9.808977 44 H 3.048892 4.665116 4.601948 9.545434 5.747016 45 H 2.623885 3.921985 3.447469 7.860568 4.309530 46 H 2.745580 4.788893 4.146488 8.476589 5.019932 47 H 2.700006 4.528837 4.396403 9.376475 5.559561 48 H 3.427346 5.714993 5.377459 10.154022 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012766 9.055333 9.014339 7.910069 6.698300 27 C 8.711419 9.628090 9.391615 8.171438 7.077116 28 C 10.088302 11.009970 10.756329 9.517859 8.443363 29 C 10.818252 11.836988 11.712192 10.533798 9.381854 30 C 10.271379 11.383819 11.419647 10.339550 9.106183 31 C 8.914013 10.045507 10.136030 9.105277 7.844623 32 H 8.885813 9.449498 9.194999 8.331435 7.694832 33 H 8.971355 10.023922 10.224391 9.401940 8.275179 34 H 5.160345 6.037530 5.860441 4.727907 3.549571 35 H 6.797826 8.060855 8.379134 7.515106 6.143218 36 H 2.914582 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100727 8.731262 7.454516 6.457861 42 H 11.893290 12.903481 12.753142 11.555296 10.422632 43 H 10.977758 12.140527 12.261845 11.232147 9.968871 44 H 6.694125 7.868450 8.214034 7.466082 6.219111 45 H 5.285858 6.338277 6.570757 5.815833 4.650908 46 H 6.373854 7.347619 7.216205 6.058011 4.837753 47 H 6.757795 7.899585 8.039815 7.069651 5.768726 48 H 7.786304 8.873268 8.855660 7.735910 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768810 6.330403 6.324684 33 H 3.350758 4.241785 4.665122 4.385997 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235585 8.262400 9.532879 9.935549 9.105927 37 H 8.310913 9.147163 10.505855 11.120005 10.450219 38 H 10.030573 10.650325 12.032891 12.827333 12.325721 39 H 8.136499 8.216114 9.515012 10.625656 10.571209 40 H 5.880855 6.139360 7.486948 8.480738 8.301535 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359570 3.615947 4.721684 5.487568 5.324600 47 H 3.997808 4.616200 5.527934 5.915378 5.449039 48 H 2.664452 3.042315 3.799656 4.217370 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335161 5.210200 0.000000 35 H 2.797452 7.017050 4.408721 3.506188 0.000000 36 H 7.756719 9.312508 8.044120 5.277447 5.197340 37 H 9.075154 9.309794 9.028969 5.700656 6.818893 38 H 10.973159 10.250790 10.820453 7.063409 8.932380 39 H 9.408842 8.362929 9.784382 4.992146 8.045143 40 H 7.096866 7.194305 7.758584 2.737974 5.590534 41 H 3.357738 5.078001 4.935938 3.150640 4.414765 42 H 3.376615 7.020058 5.159077 6.903258 5.942122 43 H 2.128750 7.008723 3.760249 6.533407 4.522529 44 H 2.962871 5.150192 2.558228 3.528475 2.456104 45 H 4.131930 4.666076 3.717795 2.380890 3.252351 46 H 4.351816 7.433066 6.367175 2.574660 3.053682 47 H 4.501206 8.585468 6.689746 3.864965 2.512794 48 H 3.200027 7.614886 5.754174 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843683 10.146954 7.394895 5.468644 42 H 10.990620 12.198388 13.898506 11.608715 9.502230 43 H 9.597987 11.071212 13.048294 11.517965 9.210518 44 H 5.527616 6.687979 8.667976 8.014699 5.811925 45 H 4.821188 5.458658 7.180076 6.351109 4.310355 46 H 5.805911 6.817175 8.371376 6.278936 3.955907 47 H 5.431184 6.953954 8.829569 7.477570 5.104180 48 H 6.719099 8.079163 9.864369 7.988283 5.618657 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380064 6.439966 6.187650 4.649092 4.322118 47 H 4.729275 6.819611 6.074924 4.773344 4.901185 48 H 3.322472 5.107260 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675438133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277151931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000042 0.000012 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000057 0.000005 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1274 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000080 0.000001312 -0.000000101 2 9 0.000001332 0.000001696 0.000000612 3 9 0.000000346 0.000000347 0.000000194 4 8 -0.000000071 -0.000000158 -0.000000038 5 7 0.000001482 -0.000000251 0.000000737 6 7 0.000001384 -0.000001077 0.000000674 7 7 0.000002334 -0.000000715 0.000001141 8 7 -0.000000539 0.000000092 -0.000000492 9 7 -0.000002408 -0.000003349 -0.000001127 10 6 0.000001890 -0.000001225 0.000000896 11 6 0.000002062 -0.000000031 0.000000885 12 6 0.000000971 0.000000256 0.000000428 13 6 0.000000290 0.000000392 0.000000153 14 6 -0.000000078 0.000001147 0.000000001 15 6 -0.000000812 0.000001299 -0.000000368 16 6 -0.000000606 0.000000954 -0.000000261 17 6 -0.000000650 0.000000795 -0.000000330 18 6 -0.000000957 -0.000000005 -0.000000114 19 6 -0.000002077 -0.000002804 -0.000000953 20 6 -0.000001120 -0.000000650 -0.000000484 21 6 -0.000001235 -0.000000961 -0.000000517 22 6 -0.000001585 -0.000001510 -0.000000710 23 6 -0.000001781 -0.000002079 -0.000000829 24 6 -0.000001725 -0.000001884 -0.000000856 25 6 -0.000001315 -0.000001116 -0.000000680 26 6 0.000000612 0.000000755 0.000000249 27 6 0.000000357 0.000000392 0.000000170 28 6 0.000000657 0.000000660 0.000000231 29 6 0.000001062 0.000001298 0.000000528 30 6 0.000001303 0.000001642 0.000000634 31 6 0.000001052 0.000001382 0.000000475 32 1 0.000001999 -0.000001864 0.000000953 33 1 0.000002278 0.000000528 0.000001080 34 1 -0.000000341 -0.000000339 -0.000000164 35 1 0.000000270 0.000001604 0.000000127 36 1 -0.000000652 0.000000769 -0.000000345 37 1 -0.000000951 -0.000000526 -0.000000459 38 1 -0.000001539 -0.000001726 -0.000000711 39 1 -0.000001951 -0.000002259 -0.000000929 40 1 -0.000001385 -0.000001028 -0.000000693 41 1 -0.000000013 -0.000000082 0.000000005 42 1 0.000001266 0.000001490 0.000000580 43 1 0.000001701 0.000002111 0.000000793 44 1 0.000001238 0.000000717 0.000000582 45 1 0.000000722 -0.000000149 0.000000356 46 1 -0.000001081 0.000000812 -0.000000528 47 1 -0.000001055 0.000001782 -0.000000505 48 1 -0.000000604 0.000001556 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000033 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -5.59D-11 DEPred=-2.68D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.23756894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 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D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.993530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092291 6.695096 2 9 0 -1.721941 11.017716 3.033573 3 9 0 2.311671 9.208263 -0.085590 4 8 0 1.182231 8.320712 4.471589 5 7 0 1.081387 11.279529 4.988725 6 7 0 2.355804 11.068383 5.374953 7 7 0 2.181700 13.006224 4.224077 8 7 0 -0.474766 7.323559 6.509813 9 7 0 3.565067 4.010553 12.040683 10 6 0 2.971529 12.130614 4.894052 11 6 0 0.999579 12.431908 4.301571 12 6 0 0.044972 10.310220 5.235653 13 6 0 0.064274 9.133273 4.230944 14 6 0 -1.252584 8.310144 4.388834 15 6 0 -1.247090 7.079954 3.480824 16 6 0 -1.420932 7.886522 5.817140 17 6 0 -2.169446 7.369965 8.065339 18 6 0 -0.874239 7.027268 7.792968 19 6 0 2.814069 4.523585 11.322370 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192571 6.308578 10.084386 22 6 0 0.700479 5.696680 10.942105 23 6 0 1.887085 5.154654 10.438773 24 6 0 2.164396 5.234405 9.071836 25 6 0 1.261888 5.845976 8.221764 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217012 9.191700 1.985632 28 6 0 1.306604 9.651802 0.684944 29 6 0 0.400633 10.547850 0.149010 30 6 0 -0.631535 11.001405 0.958247 31 6 0 -0.717789 10.539232 2.255861 32 1 0 4.028153 12.282147 5.038545 33 1 0 0.071181 12.800428 3.897905 34 1 0 1.026351 7.880752 5.322890 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727438 7.222458 8.973523 37 1 0 -1.096434 6.741378 10.489463 38 1 0 0.491409 5.641101 12.000455 39 1 0 3.081926 4.815740 8.684656 40 1 0 1.469430 5.903037 7.163675 41 1 0 1.944182 8.496015 2.372372 42 1 0 0.507744 10.882996 -0.871666 43 1 0 -1.364379 11.708315 0.598530 44 1 0 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6.230972 9.481423 5.005267 5.942908 18 C 2.538949 6.268502 8.773736 4.115049 5.456187 19 C 8.173509 11.465307 12.342615 8.000891 9.421254 20 C 3.976223 7.543762 9.507659 4.791884 6.230385 21 C 4.690740 8.615620 10.867742 6.119007 7.231810 22 C 6.061744 9.834959 11.684914 6.998943 8.170436 23 C 6.750408 10.111259 11.286020 6.791762 8.238099 24 C 6.282667 9.220136 9.983571 5.626030 7.374838 25 C 4.970315 7.909958 9.023255 4.493826 6.325236 26 C 5.199213 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341867 4.015713 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941825 30 C 6.820823 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264894 6.219508 6.217059 4.910568 3.113062 33 H 6.230818 2.672156 5.813061 4.650957 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415609 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444968 7.120254 10.554789 6.062927 6.844384 37 H 4.413352 8.617924 11.381232 6.625814 7.456262 38 H 6.757349 10.686995 12.732261 8.021307 9.016890 39 H 7.105372 9.668318 9.838941 5.800311 7.709905 40 H 4.910265 7.307704 8.011600 3.629734 5.812715 41 H 6.505545 4.498513 2.585328 2.240093 3.916335 42 H 8.755662 4.498949 2.583950 5.964110 5.901737 43 H 7.252870 2.556210 4.497958 5.741225 5.043753 44 H 3.699629 2.319880 6.397017 3.345311 2.052568 45 H 3.617299 3.891601 6.706827 2.576926 2.053897 46 H 4.227860 4.804231 5.416281 2.555833 5.204301 47 H 3.541556 4.577815 6.406878 3.897639 5.934005 48 H 4.647241 3.726994 4.682560 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676383 0.000000 9 N 9.783008 11.997297 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833375 0.000000 11 C 2.202429 1.316532 5.757192 11.721553 2.080961 12 C 2.436013 3.585712 3.288428 9.918937 3.463417 13 C 3.210065 4.413989 2.959539 9.974459 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698784 6.886923 3.135379 10.288307 6.730760 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433845 8.090438 2.300817 7.744266 7.690934 18 C 5.710568 7.604188 1.376174 6.844785 7.016965 19 C 8.855290 11.078846 6.466606 1.158954 9.960671 20 C 6.186064 8.270714 2.455429 5.378700 7.481502 21 C 7.164406 9.210801 3.726579 4.819529 8.417078 22 C 7.911288 10.037697 4.865506 3.500823 9.117682 23 C 7.799626 10.017805 5.071412 2.586639 8.976858 24 C 6.909333 9.159817 4.230095 3.503391 8.103274 25 C 6.047687 8.252073 2.851314 4.822609 7.313906 26 C 3.657752 4.167874 4.416632 11.330322 4.285460 27 C 4.038104 4.526793 5.178829 11.552562 4.491598 28 C 5.010360 4.954130 6.520973 12.879330 5.160724 29 C 5.603940 5.081533 7.184859 13.934195 5.624062 30 C 5.332539 4.753866 6.661157 13.758774 5.454149 31 C 4.410863 4.285670 5.338139 12.518357 4.806622 32 H 2.093596 2.144069 6.857733 10.847288 1.077169 33 H 3.225081 2.145468 6.092308 12.480944 3.138945 34 H 3.454150 5.367745 1.993139 8.157957 4.693501 35 H 5.072978 5.879992 3.315346 10.917315 6.017470 36 H 7.319850 8.950354 3.339854 7.701910 8.556303 37 H 7.536520 9.447197 4.069769 5.620789 8.769311 38 H 8.765194 10.843163 5.823342 3.479609 9.938096 39 H 7.111746 9.369696 4.865095 3.484920 8.239433 40 H 5.537688 7.720352 2.495058 5.635458 6.796338 41 H 3.975174 4.881313 4.934002 10.780671 4.541434 42 H 6.516898 5.768607 8.253554 14.943442 6.392988 43 H 6.087980 5.234868 7.413553 14.645062 6.118002 44 H 3.279277 3.905403 3.766909 10.645118 4.105479 45 H 2.600896 4.193050 2.688218 8.939084 3.801599 46 H 5.621117 7.058342 2.928424 9.534948 6.702694 47 H 6.657407 7.844355 3.442937 10.479394 7.722572 48 H 5.897778 6.796855 4.135520 11.231571 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477730 17 C 7.059174 4.642830 4.775075 3.904005 4.685363 18 C 6.701581 4.261759 4.243121 3.657464 4.328554 19 C 10.729658 8.843142 8.893757 8.885360 9.193360 20 C 7.539974 5.241860 5.256240 4.914150 5.440379 21 C 8.506312 6.291246 6.504433 6.129372 6.731572 22 C 9.463057 7.367363 7.566677 7.320520 7.834360 23 C 9.560928 7.552861 7.595340 7.511086 7.870381 24 C 8.712995 6.706128 6.560939 6.562502 6.804683 25 C 7.668847 5.507015 5.307281 5.204425 5.504015 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573075 28 C 4.572006 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273607 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682253 4.707017 5.885203 34 H 4.664422 2.621647 1.920090 2.500077 3.033648 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928188 5.584999 5.825541 4.937371 5.690474 37 H 8.664030 6.453058 6.799813 6.301038 7.018430 38 H 10.278429 8.231799 8.528951 8.252398 8.813444 39 H 9.030704 7.162962 6.898033 7.032278 7.137711 40 H 7.144127 5.016933 4.583645 4.572010 4.725253 41 H 4.483898 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166499 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712554 3.018465 2.496354 3.709270 1.398292 22 C 5.963309 4.394558 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276216 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378068 28 C 6.074134 8.471123 7.884685 11.904868 8.754092 29 C 6.521386 8.909126 8.511751 12.921317 9.526841 30 C 5.825332 8.127932 7.909873 12.698401 9.050878 31 C 4.495998 6.775072 6.558806 11.439564 7.717106 32 H 7.044164 8.467659 7.696366 10.057621 7.993657 33 H 5.482366 7.202627 7.028137 11.452171 8.019008 34 H 2.496700 4.242057 3.231403 7.103539 3.825670 35 H 2.116862 4.256751 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596158 2.931928 37 H 4.821541 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396753 40 H 3.755205 4.025705 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830532 6.939751 42 H 7.578838 9.968891 9.583966 13.944739 10.595663 43 H 6.468632 8.673099 8.597231 13.567627 9.808980 44 H 3.048896 4.665119 4.601957 9.545443 5.747026 45 H 2.623883 3.921982 3.447473 7.860575 4.309537 46 H 2.745581 4.788894 4.146486 8.476583 5.019928 47 H 2.700004 4.528836 4.396398 9.376468 5.559554 48 H 3.427346 5.714993 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014338 7.910047 6.698277 27 C 8.711436 9.628103 9.391610 8.171414 7.077091 28 C 10.088319 11.009983 10.756323 9.517834 8.443338 29 C 10.818273 11.837004 11.712188 10.533774 9.381830 30 C 10.271404 11.383839 11.419647 10.339529 9.106161 31 C 8.914040 10.045528 10.136031 9.105257 7.844602 32 H 8.885862 9.449540 9.194988 8.331368 7.694764 33 H 8.971411 10.023971 10.224399 9.401905 8.275139 34 H 5.160363 6.037544 5.860439 4.727885 3.549543 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914575 4.237208 5.264656 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392033 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296129 9.100736 8.731254 7.454489 6.457834 42 H 11.893310 12.903496 12.753138 11.555272 10.422608 43 H 10.977785 12.140549 12.261847 11.232127 9.968851 44 H 6.694171 7.868489 8.214043 7.466060 6.219084 45 H 5.285906 6.338317 6.570765 5.815804 4.650871 46 H 6.373841 7.347605 7.216200 6.058015 4.837760 47 H 6.757771 7.899563 8.039808 7.069661 5.768739 48 H 7.786297 8.873260 8.855656 7.735910 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174326 5.768828 6.330422 6.324699 33 H 3.350748 4.241773 4.665108 4.385985 3.517369 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936683 4.874415 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105927 37 H 8.310956 9.147199 10.505891 11.120046 10.450265 38 H 10.030602 10.650348 12.032915 12.827361 12.325754 39 H 8.136461 8.216073 9.514970 10.625615 10.571171 40 H 5.880807 6.139312 7.486902 8.480693 8.301491 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359568 3.615943 4.721680 5.487565 5.324597 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335161 5.210196 0.000000 35 H 2.797454 7.017053 4.408721 3.506186 0.000000 36 H 7.756718 9.312493 8.044123 5.277444 5.197338 37 H 9.075202 9.309888 9.029067 5.700690 6.818914 38 H 10.973193 10.250865 10.820530 7.063432 8.932392 39 H 9.408805 8.362817 9.784314 4.992110 8.045130 40 H 7.096822 7.194184 7.758502 2.737913 5.590518 41 H 3.357738 5.078013 4.935925 3.150638 4.414764 42 H 3.376615 7.020078 5.159065 6.903256 5.942123 43 H 2.128750 7.008739 3.760242 6.533407 4.522532 44 H 2.962871 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666074 3.717798 2.380893 3.252347 46 H 4.351814 7.433068 6.367168 2.574657 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512794 48 H 3.200027 7.614895 5.754167 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692972 2.452539 0.000000 39 H 6.294796 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843713 10.146973 7.394851 5.468593 42 H 10.990619 12.198428 13.898533 11.608674 9.502187 43 H 9.597987 11.071261 13.048330 11.517928 9.210476 44 H 5.527615 6.688058 8.668034 8.014656 5.811866 45 H 4.821180 5.458741 7.180136 6.351057 4.310277 46 H 5.805914 6.817158 8.371358 6.278945 3.955929 47 H 5.431185 6.953920 8.829538 7.477590 5.104214 48 H 6.719100 8.079156 9.864359 7.988286 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182253 6.118875 1.768489 0.000000 46 H 3.380060 6.439962 6.187648 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773345 4.901182 48 H 3.322473 5.107259 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675030614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276744378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000054 -0.000005 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2925 889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3139 1778. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000322 0.000001501 -0.000000157 2 9 0.000001349 0.000001663 0.000000629 3 9 0.000000427 0.000000322 0.000000134 4 8 -0.000000144 -0.000000236 -0.000000065 5 7 0.000001503 -0.000000111 0.000000584 6 7 0.000001442 -0.000001102 0.000000675 7 7 0.000002228 -0.000000646 0.000001082 8 7 -0.000000673 0.000000152 0.000000000 9 7 -0.000002347 -0.000003365 -0.000001072 10 6 0.000001941 -0.000001393 0.000000969 11 6 0.000002047 -0.000000021 0.000000993 12 6 0.000000866 0.000000075 0.000000417 13 6 0.000000426 0.000000526 0.000000119 14 6 -0.000000140 0.000001029 -0.000000106 15 6 -0.000000708 0.000001376 -0.000000354 16 6 -0.000000258 0.000000779 -0.000000165 17 6 -0.000000440 0.000000580 -0.000000328 18 6 -0.000000685 0.000000041 -0.000000464 19 6 -0.000002206 -0.000002784 -0.000001056 20 6 -0.000001171 -0.000000635 -0.000000635 21 6 -0.000001149 -0.000000857 -0.000000678 22 6 -0.000001339 -0.000001621 -0.000000689 23 6 -0.000001887 -0.000001979 -0.000000930 24 6 -0.000001795 -0.000001877 -0.000000770 25 6 -0.000001496 -0.000001188 -0.000000560 26 6 0.000000571 0.000000752 0.000000275 27 6 0.000000367 0.000000413 0.000000127 28 6 0.000000525 0.000000671 0.000000426 29 6 0.000001102 0.000001296 0.000000464 30 6 0.000001335 0.000001635 0.000000588 31 6 0.000001055 0.000001325 0.000000583 32 1 0.000002007 -0.000001833 0.000000945 33 1 0.000002308 0.000000510 0.000001093 34 1 -0.000000368 -0.000000313 -0.000000139 35 1 0.000000220 0.000001668 0.000000079 36 1 -0.000000722 0.000000727 -0.000000286 37 1 -0.000000974 -0.000000457 -0.000000437 38 1 -0.000001523 -0.000001698 -0.000000733 39 1 -0.000002020 -0.000002259 -0.000000898 40 1 -0.000001410 -0.000001042 -0.000000630 41 1 -0.000000021 -0.000000067 -0.000000034 42 1 0.000001253 0.000001494 0.000000590 43 1 0.000001689 0.000002118 0.000000794 44 1 0.000001188 0.000000749 0.000000565 45 1 0.000000753 -0.000000092 0.000000358 46 1 -0.000001107 0.000000827 -0.000000521 47 1 -0.000001089 0.000001776 -0.000000501 48 1 -0.000000607 0.000001571 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003365 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000047 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= 3.09D-11 DEPred=-1.99D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.23900606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.817351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092280 6.695087 2 9 0 -1.721945 11.017706 3.033577 3 9 0 2.311682 9.208291 -0.085587 4 8 0 1.182236 8.320709 4.471586 5 7 0 1.081377 11.279528 4.988730 6 7 0 2.355798 11.068385 5.374948 7 7 0 2.181677 13.006236 4.224091 8 7 0 -0.474762 7.323549 6.509806 9 7 0 3.565057 4.010553 12.040692 10 6 0 2.971514 12.130624 4.894052 11 6 0 0.999559 12.431913 4.301587 12 6 0 0.044969 10.310211 5.235656 13 6 0 0.064277 9.133267 4.230942 14 6 0 -1.252579 8.310134 4.388827 15 6 0 -1.247077 7.079946 3.480814 16 6 0 -1.420928 7.886509 5.817132 17 6 0 -2.169443 7.369958 8.065332 18 6 0 -0.874236 7.027262 7.792962 19 6 0 2.814061 4.523584 11.322376 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192540 6.308642 10.084392 22 6 0 0.700507 5.696744 10.942115 23 6 0 1.887081 5.154653 10.438777 24 6 0 2.164363 5.234339 9.071829 25 6 0 1.261858 5.845911 8.221754 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191711 1.985633 28 6 0 1.306611 9.651820 0.684947 29 6 0 0.400636 10.547867 0.149015 30 6 0 -0.631535 11.001412 0.958253 31 6 0 -0.717789 10.539232 2.255864 32 1 0 4.028138 12.282161 5.038541 33 1 0 0.071156 12.800431 3.897931 34 1 0 1.026358 7.880748 5.322886 35 1 0 -2.084113 8.960740 4.117921 36 1 0 -2.727435 7.222448 8.973516 37 1 0 -1.096375 6.741497 10.489472 38 1 0 0.491461 5.641217 12.000472 39 1 0 3.081868 4.815625 8.684646 40 1 0 1.469378 5.902923 7.163658 41 1 0 1.944192 8.496027 2.372369 42 1 0 0.507748 10.883018 -0.871659 43 1 0 -1.364382 11.708320 0.598538 44 1 0 -0.909879 10.827886 5.198377 45 1 0 0.190831 9.913823 6.237838 46 1 0 -0.389455 6.452567 3.715207 47 1 0 -2.156666 6.498616 3.621118 48 1 0 -1.184044 7.378478 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778208 0.000000 5 N 5.378416 3.427796 5.617149 3.005365 0.000000 6 N 6.183124 4.702400 5.768825 3.121383 1.348293 7 N 7.488899 4.539805 5.745834 4.797322 2.185601 8 N 2.551585 5.223642 7.403765 2.809682 4.514977 9 N 9.329649 12.576991 13.252701 9.030319 10.427696 10 C 7.350861 5.169962 5.811387 4.230301 2.075077 11 C 6.306622 3.318797 5.600063 4.118770 1.344191 12 C 3.965638 2.910616 5.887940 2.415636 1.440378 13 C 3.993359 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753789 3.991426 5.469354 2.902186 5.033091 16 C 1.732903 4.200379 7.107853 2.962345 4.296552 17 C 1.712920 6.230961 9.481426 5.005266 5.942899 18 C 2.538949 6.268493 8.773739 4.115048 5.456181 19 C 8.173506 11.465302 12.342629 8.000896 9.421255 20 C 3.976221 7.543753 9.507665 4.791885 6.230380 21 C 4.690739 8.615588 10.867731 6.118988 7.231759 22 C 6.061743 9.834931 11.684907 6.998929 8.170393 23 C 6.750405 10.111253 11.286031 6.791766 8.238098 24 C 6.282664 9.220152 9.983600 5.626055 7.374881 25 C 4.970312 7.909976 9.023284 4.493854 6.325283 26 C 5.199209 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068643 1.341868 4.015714 4.606811 29 C 7.731750 3.612035 2.345549 4.925012 4.941819 30 C 6.820817 2.344404 3.601030 4.776970 4.388185 31 C 5.519012 1.357241 4.053578 3.666246 3.354638 32 H 8.264891 6.219499 6.217040 4.910570 3.113061 33 H 6.230799 2.672158 5.813075 4.650966 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415610 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120244 10.554792 6.062927 6.844375 37 H 4.413350 8.617869 11.381204 6.625778 7.456171 38 H 6.757349 10.686955 12.732244 8.021283 9.016822 39 H 7.105368 9.668351 9.838988 5.800353 7.709981 40 H 4.910260 7.307743 8.011648 3.629793 5.812808 41 H 6.505547 4.498513 2.585328 2.240094 3.916333 42 H 8.755659 4.498949 2.583950 5.964111 5.901731 43 H 7.252862 2.556211 4.497958 5.741225 5.043747 44 H 3.699615 2.319880 6.397017 3.345311 2.052568 45 H 3.617295 3.891601 6.706825 2.576925 2.053898 46 H 4.227863 4.804232 5.416291 2.555832 5.204303 47 H 3.541564 4.577812 6.406882 3.897638 5.934004 48 H 4.647245 3.726995 4.682563 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676383 0.000000 9 N 9.783018 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833388 0.000000 11 C 2.202429 1.316532 5.757190 11.721554 2.080961 12 C 2.436013 3.585712 3.288424 9.918933 3.463417 13 C 3.210062 4.413991 2.959538 9.974460 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135380 10.288310 6.730758 16 C 4.958177 6.459732 1.300751 8.866554 6.177227 17 C 6.433843 8.090427 2.300817 7.744261 7.690929 18 C 5.710568 7.604181 1.376174 6.844784 7.016963 19 C 8.855299 11.078851 6.466605 1.158954 9.960682 20 C 6.186066 8.270710 2.455428 5.378699 7.481503 21 C 7.164359 9.210743 3.726573 4.819529 8.417026 22 C 7.911249 10.037648 4.865502 3.500823 9.117639 23 C 7.799633 10.017807 5.071412 2.586639 8.976866 24 C 6.909390 9.159872 4.230099 3.503390 8.103336 25 C 6.047747 8.252129 2.851320 4.822609 7.313968 26 C 3.657743 4.167874 4.416632 11.330326 4.285453 27 C 4.038092 4.526794 5.178832 11.552571 4.491589 28 C 5.010345 4.954128 6.520976 12.879341 5.160711 29 C 5.603925 5.081528 7.184860 13.934203 5.624048 30 C 5.332527 4.753859 6.661156 13.758778 5.454136 31 C 4.410853 4.285666 5.338137 12.518358 4.806613 32 H 2.093596 2.144069 6.857738 10.847307 1.077169 33 H 3.225082 2.145468 6.092304 12.480940 3.138945 34 H 3.454150 5.367750 1.993141 8.157961 4.693503 35 H 5.072976 5.879989 3.315346 10.917315 6.017467 36 H 7.319849 8.950342 3.339854 7.701902 8.556298 37 H 7.536432 9.447093 4.069757 5.620791 8.769215 38 H 8.765128 10.843082 5.823335 3.479608 9.938021 39 H 7.111841 9.369792 4.865103 3.484919 8.239538 40 H 5.537799 7.720459 2.495071 5.635459 6.796453 41 H 3.975163 4.881317 4.934007 10.780684 4.541428 42 H 6.516882 5.768601 8.253555 14.943451 6.392972 43 H 6.087967 5.234859 7.413551 14.645063 6.117988 44 H 3.279278 3.905401 3.766902 10.645109 4.105479 45 H 2.600899 4.193049 2.688215 8.939078 3.801600 46 H 5.621115 7.058347 2.928424 9.534951 6.702695 47 H 6.657405 7.844355 3.442940 10.479399 7.722571 48 H 5.897770 6.796855 4.135520 11.231574 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642820 4.775072 3.904006 4.685368 18 C 6.701571 4.261750 4.243118 3.657464 4.328557 19 C 10.729658 8.843138 8.893758 8.885360 9.193363 20 C 7.539966 5.241851 5.256238 4.914149 5.440382 21 C 8.506255 6.291201 6.504409 6.129365 6.731583 22 C 9.463009 7.367325 7.566658 7.320515 7.834369 23 C 9.560926 7.552855 7.595340 7.511086 7.870384 24 C 8.713039 6.706157 6.560960 6.562509 6.804678 25 C 7.668893 5.507048 5.307305 5.204433 5.504009 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988715 3.631445 2.524608 3.556885 3.573078 28 C 4.572011 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404260 4.703202 31 C 3.273608 3.084381 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826905 3.682260 4.707019 5.885209 34 H 4.664426 2.621645 1.920090 2.500078 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928173 5.584990 5.825539 4.937372 5.690479 37 H 8.663930 6.452982 6.799770 6.301023 7.018443 38 H 10.278353 8.231744 8.528921 8.252390 8.813457 39 H 9.030784 7.163014 6.898070 7.032289 7.137702 40 H 7.144221 5.017003 4.583695 4.572024 4.725236 41 H 4.483905 3.885450 2.719273 3.784178 3.663077 42 H 5.422493 6.151549 5.412470 6.114834 6.040429 43 H 4.452457 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166505 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935158 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904877 8.754095 29 C 6.521385 8.909123 8.511750 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698403 9.050875 31 C 4.495995 6.775065 6.558800 11.439564 7.717102 32 H 7.044166 8.467657 7.696367 10.057638 7.993662 33 H 5.482361 7.202608 7.028123 11.452166 8.018996 34 H 2.496702 4.242058 3.231404 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821530 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830544 6.939757 42 H 7.578837 9.968889 9.583965 13.944747 10.595664 43 H 6.468628 8.673091 8.597225 13.567627 9.808976 44 H 3.048889 4.665104 4.601943 9.545434 5.747013 45 H 2.623883 3.921973 3.447465 7.860568 4.309527 46 H 2.745581 4.788898 4.146489 8.476586 5.019931 47 H 2.700006 4.528845 4.396405 9.376473 5.559561 48 H 3.427346 5.714997 5.377460 10.154019 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012766 9.055334 9.014340 7.910069 6.698301 27 C 8.711420 9.628092 9.391617 8.171440 7.077118 28 C 10.088303 11.009972 10.756331 9.517861 8.443364 29 C 10.818253 11.836989 11.712193 10.533799 9.381855 30 C 10.271379 11.383819 11.419648 10.339550 9.106183 31 C 8.914013 10.045507 10.136030 9.105277 7.844623 32 H 8.885813 9.449499 9.195001 8.331439 7.694834 33 H 8.971352 10.023920 10.224391 9.401941 8.275178 34 H 5.160346 6.037531 5.860441 4.727908 3.549571 35 H 6.797827 8.060856 8.379134 7.515106 6.143218 36 H 2.914580 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296118 9.100729 8.731264 7.454519 6.457863 42 H 11.893291 12.903482 12.753144 11.555298 10.422633 43 H 10.977757 12.140526 12.261845 11.232147 9.968871 44 H 6.694123 7.868448 8.214033 7.466081 6.219109 45 H 5.285856 6.338276 6.570757 5.815832 4.650906 46 H 6.373853 7.347617 7.216203 6.058008 4.837750 47 H 6.757795 7.899584 8.039813 7.069649 5.768724 48 H 7.786304 8.873266 8.855658 7.735907 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174314 5.768811 6.330403 6.324683 33 H 3.350759 4.241786 4.665122 4.385997 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235581 8.262399 9.532878 9.935545 9.105922 37 H 8.310914 9.147165 10.505857 11.120006 10.450219 38 H 10.030574 10.650326 12.032893 12.827334 12.325722 39 H 8.136500 8.216116 9.515015 10.625657 10.571210 40 H 5.880855 6.139362 7.486950 8.480739 8.301535 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615951 4.721689 5.487573 5.324603 47 H 3.997809 4.616202 5.527937 5.915380 5.449041 48 H 2.664453 3.042316 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335164 5.210201 0.000000 35 H 2.797451 7.017050 4.408720 3.506187 0.000000 36 H 7.756712 9.312492 8.044102 5.277444 5.197339 37 H 9.075154 9.309793 9.028966 5.700657 6.818895 38 H 10.973159 10.250791 10.820452 7.063410 8.932381 39 H 9.408842 8.362934 9.784384 4.992147 8.045142 40 H 7.096866 7.194307 7.758584 2.737974 5.590532 41 H 3.357738 5.078002 4.935939 3.150641 4.414765 42 H 3.376615 7.020057 5.159077 6.903258 5.942121 43 H 2.128750 7.008722 3.760248 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456104 45 H 4.131930 4.666076 3.717795 2.380890 3.252351 46 H 4.351818 7.433069 6.367177 2.574657 3.053682 47 H 4.501207 8.585469 6.689745 3.864964 2.512793 48 H 3.200029 7.614887 5.754176 3.670509 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294780 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843686 10.146957 7.394897 5.468646 42 H 10.990617 12.198389 13.898507 11.608717 9.502231 43 H 9.597980 11.071211 13.048294 11.517965 9.210517 44 H 5.527601 6.687977 8.667974 8.014699 5.811923 45 H 4.821173 5.458657 7.180076 6.351109 4.310353 46 H 5.805917 6.817175 8.371374 6.278932 3.955905 47 H 5.431195 6.953955 8.829569 7.477567 5.104178 48 H 6.719105 8.079164 9.864368 7.988280 5.618655 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649091 4.322117 47 H 4.729277 6.819613 6.074925 4.773343 4.901184 48 H 3.322472 5.107263 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677655392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279369133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000047 0.000007 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2896 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000268 0.000001363 -0.000000083 2 9 0.000001293 0.000001729 0.000000618 3 9 0.000000327 0.000000347 0.000000203 4 8 -0.000000076 -0.000000185 -0.000000028 5 7 0.000001394 -0.000000471 0.000000792 6 7 0.000001219 -0.000000964 0.000000594 7 7 0.000002560 -0.000000651 0.000001150 8 7 -0.000000711 0.000000185 -0.000000485 9 7 -0.000002451 -0.000003351 -0.000001170 10 6 0.000001900 -0.000001140 0.000000846 11 6 0.000002124 -0.000000158 0.000000989 12 6 0.000001006 0.000000324 0.000000478 13 6 0.000000234 0.000000405 0.000000182 14 6 -0.000000104 0.000001133 -0.000000049 15 6 -0.000000788 0.000001315 -0.000000375 16 6 -0.000000180 0.000000834 -0.000000041 17 6 -0.000000744 0.000000745 -0.000000191 18 6 -0.000000773 0.000000111 -0.000000528 19 6 -0.000002072 -0.000002756 -0.000000949 20 6 -0.000001105 -0.000000725 -0.000000464 21 6 -0.000001206 -0.000000873 -0.000000488 22 6 -0.000001641 -0.000001532 -0.000000704 23 6 -0.000001698 -0.000002152 -0.000000744 24 6 -0.000001714 -0.000001846 -0.000000872 25 6 -0.000001425 -0.000001147 -0.000000770 26 6 0.000000596 0.000000723 0.000000305 27 6 0.000000350 0.000000389 0.000000209 28 6 0.000000655 0.000000698 0.000000166 29 6 0.000001072 0.000001278 0.000000533 30 6 0.000001314 0.000001634 0.000000633 31 6 0.000001109 0.000001373 0.000000435 32 1 0.000001972 -0.000001862 0.000000937 33 1 0.000002219 0.000000554 0.000001035 34 1 -0.000000313 -0.000000355 -0.000000185 35 1 0.000000225 0.000001592 0.000000120 36 1 -0.000000700 0.000000756 -0.000000357 37 1 -0.000000932 -0.000000540 -0.000000451 38 1 -0.000001549 -0.000001732 -0.000000704 39 1 -0.000001923 -0.000002267 -0.000000940 40 1 -0.000001378 -0.000001014 -0.000000628 41 1 0.000000004 -0.000000096 0.000000020 42 1 0.000001262 0.000001484 0.000000596 43 1 0.000001696 0.000002113 0.000000790 44 1 0.000001252 0.000000720 0.000000587 45 1 0.000000724 -0.000000136 0.000000314 46 1 -0.000001091 0.000000825 -0.000000516 47 1 -0.000001058 0.000001775 -0.000000512 48 1 -0.000000606 0.000001551 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003351 RMS 0.000001114 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 0.000000042 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.96D-11 DEPred=-1.82D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.95105827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00001 0.00001 1.20418 D6 -0.89368 -0.00000 0.00000 0.00001 0.00001 -0.89368 D7 -2.97417 0.00000 0.00000 0.00001 0.00001 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71941 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000036 0.000004 NO Predicted change in Energy=-1.743962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092291 6.695097 2 9 0 -1.721943 11.017714 3.033571 3 9 0 2.311672 9.208263 -0.085589 4 8 0 1.182231 8.320715 4.471591 5 7 0 1.081386 11.279531 4.988726 6 7 0 2.355801 11.068386 5.374959 7 7 0 2.181702 13.006224 4.224076 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565065 4.010548 12.040681 10 6 0 2.971528 12.130616 4.894056 11 6 0 0.999581 12.431908 4.301567 12 6 0 0.044971 10.310223 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252584 8.310145 4.388835 15 6 0 -1.247088 7.079954 3.480825 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169445 7.369965 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523581 11.322369 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192569 6.308580 10.084386 22 6 0 0.700480 5.696681 10.942105 23 6 0 1.887085 5.154651 10.438773 24 6 0 2.164395 5.234401 9.071835 25 6 0 1.261887 5.845973 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217012 9.191700 1.985633 28 6 0 1.306604 9.651801 0.684944 29 6 0 0.400632 10.547848 0.149008 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717790 10.539231 2.255859 32 1 0 4.028151 12.282149 5.038553 33 1 0 0.071184 12.800427 3.897898 34 1 0 1.026351 7.880755 5.322891 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727437 7.222457 8.973524 37 1 0 -1.096430 6.741382 10.489464 38 1 0 0.491411 5.641103 12.000455 39 1 0 3.081924 4.815734 8.684655 40 1 0 1.469429 5.903033 7.163675 41 1 0 1.944183 8.496016 2.372373 42 1 0 0.507743 10.882992 -0.871668 43 1 0 -1.364381 11.708312 0.598527 44 1 0 -0.909875 10.827904 5.198370 45 1 0 0.190827 9.913838 6.237837 46 1 0 -0.389466 6.452576 3.715215 47 1 0 -2.156677 6.498626 3.621136 48 1 0 -1.184062 7.378484 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378424 3.427802 5.617154 3.005360 0.000000 6 N 6.183124 4.702410 5.768846 3.121384 1.348293 7 N 7.488911 4.539815 5.745834 4.797312 2.185601 8 N 2.551584 5.223648 7.403760 2.809681 4.514977 9 N 9.329652 12.576998 13.252685 9.030314 10.427697 10 C 7.350865 5.169973 5.811404 4.230296 2.075077 11 C 6.306637 3.318802 5.600054 4.118759 1.344191 12 C 3.965646 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753785 3.991425 5.469349 2.902188 5.033091 16 C 1.732902 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230973 9.481423 5.005266 5.942908 18 C 2.538949 6.268503 8.773735 4.115048 5.456188 19 C 8.173508 11.465310 12.342615 8.000892 9.421257 20 C 3.976222 7.543763 9.507658 4.791884 6.230386 21 C 4.690740 8.615621 10.867740 6.119006 7.231810 22 C 6.061744 9.834960 11.684912 6.998943 8.170437 23 C 6.750408 10.111261 11.286019 6.791763 8.238102 24 C 6.282667 9.220139 9.983570 5.626032 7.374842 25 C 4.970314 7.909961 9.023255 4.493828 6.325240 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015712 4.606817 29 C 7.731754 3.612035 2.345548 4.925011 4.941826 30 C 6.820824 2.344404 3.601030 4.776969 4.388192 31 C 5.519019 1.357241 4.053578 3.666246 3.354644 32 H 8.264892 6.219512 6.217066 4.910567 3.113062 33 H 6.230821 2.672158 5.813054 4.650953 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444968 7.120256 10.554789 6.062927 6.844385 37 H 4.413351 8.617924 11.381230 6.625812 7.456259 38 H 6.757349 10.686997 12.732259 8.021306 9.016889 39 H 7.105371 9.668322 9.838942 5.800313 7.709910 40 H 4.910264 7.307707 8.011600 3.629737 5.812720 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901739 43 H 7.252870 2.556210 4.497958 5.741225 5.043756 44 H 3.699631 2.319879 6.397016 3.345311 2.052568 45 H 3.617297 3.891601 6.706828 2.576927 2.053897 46 H 4.227860 4.804230 5.416278 2.555833 5.204300 47 H 3.541556 4.577815 6.406877 3.897639 5.934005 48 H 4.647241 3.726992 4.682560 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676383 0.000000 9 N 9.783009 11.997300 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833376 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210066 4.413988 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288306 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433842 8.090439 2.300817 7.744265 7.690932 18 C 5.710566 7.604188 1.376174 6.844785 7.016963 19 C 8.855290 11.078848 6.466605 1.158954 9.960671 20 C 6.186063 8.270715 2.455428 5.378700 7.481501 21 C 7.164402 9.210800 3.726579 4.819529 8.417074 22 C 7.911285 10.037697 4.865506 3.500823 9.117680 23 C 7.799626 10.017807 5.071412 2.586639 8.976858 24 C 6.909336 9.159820 4.230095 3.503390 8.103276 25 C 6.047689 8.252076 2.851314 4.822609 7.313907 26 C 3.657756 4.167875 4.416632 11.330323 4.285463 27 C 4.038108 4.526792 5.178828 11.552562 4.491601 28 C 5.010365 4.954130 6.520972 12.879330 5.160728 29 C 5.603945 5.081535 7.184859 13.934196 5.624068 30 C 5.332545 4.753869 6.661157 13.758776 5.454155 31 C 4.410868 4.285672 5.338139 12.518359 4.806627 32 H 2.093596 2.144069 6.857730 10.847287 1.077169 33 H 3.225081 2.145468 6.092309 12.480950 3.138945 34 H 3.454149 5.367743 1.993138 8.157958 4.693499 35 H 5.072979 5.879993 3.315346 10.917315 6.017471 36 H 7.319847 8.950356 3.339854 7.701909 8.556301 37 H 7.536513 9.447194 4.069769 5.620789 8.769305 38 H 8.765190 10.843162 5.823341 3.479609 9.938092 39 H 7.111751 9.369701 4.865096 3.484920 8.239437 40 H 5.537693 7.720356 2.495059 5.635458 6.796342 41 H 3.975177 4.881311 4.934001 10.780671 4.541435 42 H 6.516904 5.768610 8.253554 14.943443 6.392994 43 H 6.087985 5.234872 7.413553 14.645064 6.118008 44 H 3.279277 3.905403 3.766912 10.645123 4.105479 45 H 2.600895 4.193050 2.688220 8.939089 3.801599 46 H 5.621116 7.058339 2.928424 9.534946 6.702693 47 H 6.657407 7.844355 3.442935 10.479390 7.722573 48 H 5.897780 6.796855 4.135520 11.231570 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642831 4.775075 3.904005 4.685363 18 C 6.701582 4.261760 4.243121 3.657464 4.328554 19 C 10.729662 8.843146 8.893758 8.885360 9.193359 20 C 7.539976 5.241862 5.256241 4.914149 5.440378 21 C 8.506313 6.291247 6.504433 6.129372 6.731572 22 C 9.463059 7.367365 7.566678 7.320520 7.834359 23 C 9.560932 7.552865 7.595342 7.511086 7.870380 24 C 8.712999 6.706133 6.560941 6.562502 6.804681 25 C 7.668851 5.507020 5.307283 5.204425 5.504013 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985560 4.385386 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682251 4.707017 5.885201 34 H 4.664420 2.621647 1.920090 2.500077 3.033648 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928191 5.585000 5.825541 4.937371 5.690473 37 H 8.664029 6.453058 6.799812 6.301038 7.018430 38 H 10.278431 8.231801 8.528951 8.252398 8.813443 39 H 9.030709 7.162968 6.898036 7.032278 7.137709 40 H 7.144132 5.016939 4.583648 4.572010 4.725251 41 H 4.483894 3.885450 2.719273 3.784175 3.663074 42 H 5.422491 6.151552 5.412470 6.114833 6.040424 43 H 4.452462 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169162 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276217 6.743220 27 C 4.831427 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775073 6.558806 11.439566 7.717107 32 H 7.044163 8.467656 7.696363 10.057620 7.993655 33 H 5.482367 7.202631 7.028140 11.452177 8.019012 34 H 2.496699 4.242056 3.231402 7.103540 3.825670 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830532 6.939750 42 H 7.578837 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673100 8.597231 13.567629 9.808981 44 H 3.048898 4.665123 4.601960 9.545448 5.747030 45 H 2.623882 3.921981 3.447475 7.860580 4.309540 46 H 2.745581 4.788894 4.146486 8.476581 5.019927 47 H 2.700004 4.528834 4.396396 9.376465 5.559552 48 H 3.427346 5.714992 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014339 7.910048 6.698278 27 C 8.711435 9.628102 9.391610 8.171414 7.077091 28 C 10.088318 11.009982 10.756323 9.517834 8.443338 29 C 10.818272 11.837004 11.712189 10.533775 9.381831 30 C 10.271404 11.383840 11.419648 10.339530 9.106163 31 C 8.914040 10.045529 10.136032 9.105259 7.844603 32 H 8.885857 9.449536 9.194986 8.331369 7.694765 33 H 8.971414 10.023975 10.224403 9.401910 8.275144 34 H 5.160362 6.037544 5.860439 4.727887 3.549545 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731253 7.454490 6.457834 42 H 11.893309 12.903496 12.753139 11.555273 10.422609 43 H 10.977785 12.140550 12.261848 11.232129 9.968852 44 H 6.694174 7.868493 8.214049 7.466066 6.219090 45 H 5.285907 6.338320 6.570769 5.815810 4.650877 46 H 6.373840 7.347605 7.216198 6.058013 4.837758 47 H 6.757769 7.899560 8.039804 7.069657 5.768735 48 H 7.786296 8.873259 8.855655 7.735909 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768835 6.330430 6.324706 33 H 3.350744 4.241767 4.665102 4.385980 3.517366 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105928 37 H 8.310954 9.147197 10.505889 11.120045 10.450265 38 H 10.030602 10.650347 12.032914 12.827360 12.325755 39 H 8.136463 8.216074 9.514971 10.625616 10.571173 40 H 5.880809 6.139313 7.486903 8.480694 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615941 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449040 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771058 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335159 5.210194 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756719 9.312490 8.044129 5.277443 5.197338 37 H 9.075201 9.309880 9.029069 5.700688 6.818913 38 H 10.973194 10.250859 10.820533 7.063431 8.932391 39 H 9.408808 8.362820 9.784320 4.992112 8.045131 40 H 7.096824 7.194187 7.758507 2.737916 5.590518 41 H 3.357738 5.078015 4.935919 3.150638 4.414765 42 H 3.376615 7.020087 5.159060 6.903256 5.942123 43 H 2.128750 7.008746 3.760241 6.533407 4.522532 44 H 2.962870 5.150192 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252345 46 H 4.351812 7.433067 6.367165 2.574656 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512795 48 H 3.200025 7.614897 5.754165 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843711 10.146972 7.394852 5.468594 42 H 10.990619 12.198427 13.898533 11.608675 9.502187 43 H 9.597988 11.071260 13.048331 11.517930 9.210478 44 H 5.527618 6.688059 8.668037 8.014663 5.811872 45 H 4.821180 5.458739 7.180138 6.351064 4.310285 46 H 5.805914 6.817159 8.371358 6.278943 3.955927 47 H 5.431184 6.953919 8.829536 7.477586 5.104209 48 H 6.719099 8.079155 9.864358 7.988285 5.618665 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649093 4.322118 47 H 4.729273 6.819611 6.074925 4.773346 4.901181 48 H 3.322474 5.107258 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674360083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276073863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000048 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3017 2808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3174 2644. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000218 0.000001470 -0.000000168 2 9 0.000001365 0.000001665 0.000000613 3 9 0.000000424 0.000000324 0.000000136 4 8 -0.000000141 -0.000000206 -0.000000048 5 7 0.000001572 -0.000000055 0.000000560 6 7 0.000001493 -0.000001132 0.000000684 7 7 0.000002155 -0.000000681 0.000001077 8 7 -0.000000650 0.000000144 -0.000000066 9 7 -0.000002333 -0.000003371 -0.000001056 10 6 0.000001927 -0.000001418 0.000000995 11 6 0.000002008 0.000000049 0.000000974 12 6 0.000000871 0.000000070 0.000000415 13 6 0.000000431 0.000000499 0.000000111 14 6 -0.000000151 0.000001084 -0.000000058 15 6 -0.000000734 0.000001351 -0.000000349 16 6 -0.000000443 0.000000830 -0.000000325 17 6 -0.000000464 0.000000588 -0.000000350 18 6 -0.000000762 0.000000002 -0.000000258 19 6 -0.000002222 -0.000002771 -0.000001077 20 6 -0.000001180 -0.000000616 -0.000000590 21 6 -0.000001152 -0.000000878 -0.000000642 22 6 -0.000001368 -0.000001594 -0.000000706 23 6 -0.000001863 -0.000001993 -0.000000937 24 6 -0.000001786 -0.000001903 -0.000000759 25 6 -0.000001434 -0.000001210 -0.000000539 26 6 0.000000595 0.000000767 0.000000242 27 6 0.000000376 0.000000411 0.000000118 28 6 0.000000549 0.000000647 0.000000436 29 6 0.000001093 0.000001309 0.000000465 30 6 0.000001321 0.000001641 0.000000599 31 6 0.000001019 0.000001345 0.000000584 32 1 0.000002019 -0.000001836 0.000000947 33 1 0.000002327 0.000000500 0.000001104 34 1 -0.000000357 -0.000000314 -0.000000138 35 1 0.000000241 0.000001644 0.000000095 36 1 -0.000000690 0.000000742 -0.000000308 37 1 -0.000000964 -0.000000454 -0.000000436 38 1 -0.000001525 -0.000001695 -0.000000735 39 1 -0.000002024 -0.000002255 -0.000000900 40 1 -0.000001400 -0.000001043 -0.000000678 41 1 -0.000000029 -0.000000061 -0.000000035 42 1 0.000001256 0.000001496 0.000000579 43 1 0.000001693 0.000002115 0.000000796 44 1 0.000001191 0.000000724 0.000000556 45 1 0.000000752 -0.000000095 0.000000380 46 1 -0.000001100 0.000000815 -0.000000523 47 1 -0.000001085 0.000001776 -0.000000507 48 1 -0.000000605 0.000001571 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000049 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.50D-11 DEPred=-1.74D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.06397676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 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 0.000041 0.000004 NO Predicted change in Energy=-2.221155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092283 6.695087 2 9 0 -1.721945 11.017705 3.033577 3 9 0 2.311685 9.208295 -0.085586 4 8 0 1.182237 8.320709 4.471585 5 7 0 1.081375 11.279528 4.988730 6 7 0 2.355797 11.068386 5.374946 7 7 0 2.181671 13.006239 4.224093 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565055 4.010551 12.040693 10 6 0 2.971511 12.130626 4.894052 11 6 0 0.999554 12.431914 4.301590 12 6 0 0.044969 10.310210 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252578 8.310132 4.388825 15 6 0 -1.247075 7.079944 3.480813 16 6 0 -1.420927 7.886508 5.817131 17 6 0 -2.169441 7.369961 8.065332 18 6 0 -0.874235 7.027262 7.792962 19 6 0 2.814060 4.523583 11.322376 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192536 6.308650 10.084393 22 6 0 0.700511 5.696752 10.942116 23 6 0 1.887080 5.154652 10.438777 24 6 0 2.164358 5.234330 9.071828 25 6 0 1.261854 5.845902 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306613 9.651822 0.684948 29 6 0 0.400638 10.547869 0.149016 30 6 0 -0.631534 11.001413 0.958254 31 6 0 -0.717789 10.539232 2.255864 32 1 0 4.028135 12.282165 5.038538 33 1 0 0.071150 12.800432 3.897936 34 1 0 1.026359 7.880747 5.322886 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727433 7.222453 8.973517 37 1 0 -1.096367 6.741512 10.489473 38 1 0 0.491468 5.641231 12.000474 39 1 0 3.081860 4.815609 8.684644 40 1 0 1.469370 5.902908 7.163656 41 1 0 1.944194 8.496029 2.372369 42 1 0 0.507750 10.883021 -0.871658 43 1 0 -1.364382 11.708321 0.598539 44 1 0 -0.909880 10.827883 5.198378 45 1 0 0.190831 9.913821 6.237838 46 1 0 -0.389453 6.452565 3.715207 47 1 0 -2.156664 6.498614 3.621116 48 1 0 -1.184042 7.378476 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778209 0.000000 5 N 5.378411 3.427795 5.617149 3.005366 0.000000 6 N 6.183121 4.702399 5.768821 3.121383 1.348293 7 N 7.488894 4.539803 5.745835 4.797324 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514978 9 N 9.329649 12.576991 13.252702 9.030319 10.427697 10 C 7.350857 5.169960 5.811384 4.230302 2.075077 11 C 6.306616 3.318795 5.600065 4.118772 1.344191 12 C 3.965634 2.910616 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753791 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230958 9.481426 5.005265 5.942895 18 C 2.538949 6.268491 8.773740 4.115048 5.456179 19 C 8.173506 11.465302 12.342630 8.000897 9.421256 20 C 3.976221 7.543752 9.507666 4.791885 6.230379 21 C 4.690739 8.615584 10.867729 6.118986 7.231753 22 C 6.061743 9.834928 11.684906 6.998927 8.170389 23 C 6.750405 10.111252 11.286032 6.791766 8.238099 24 C 6.282664 9.220154 9.983604 5.626058 7.374887 25 C 4.970312 7.909978 9.023287 4.493858 6.325290 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820815 2.344404 3.601030 4.776970 4.388183 31 C 5.519010 1.357241 4.053578 3.666246 3.354637 32 H 8.264887 6.219497 6.217035 4.910571 3.113061 33 H 6.230792 2.672157 5.813079 4.650969 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415611 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120241 10.554792 6.062926 6.844370 37 H 4.413350 8.617863 11.381201 6.625774 7.456160 38 H 6.757349 10.686950 12.732242 8.021280 9.016814 39 H 7.105368 9.668355 9.838994 5.800358 7.709991 40 H 4.910260 7.307748 8.011653 3.629800 5.812821 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252860 2.556210 4.497958 5.741225 5.043745 44 H 3.699609 2.319880 6.397017 3.345311 2.052568 45 H 3.617292 3.891601 6.706824 2.576925 2.053898 46 H 4.227865 4.804233 5.416293 2.555832 5.204303 47 H 3.541568 4.577812 6.406884 3.897638 5.934004 48 H 4.647247 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829471 6.676385 0.000000 9 N 9.783022 11.997307 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833393 0.000000 11 C 2.202430 1.316532 5.757191 11.721555 2.080961 12 C 2.436013 3.585712 3.288425 9.918933 3.463417 13 C 3.210061 4.413991 2.959539 9.974461 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886925 3.135380 10.288310 6.730758 16 C 4.958177 6.459732 1.300751 8.866554 6.177227 17 C 6.433841 8.090422 2.300817 7.744261 7.690926 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855303 11.078854 6.466605 1.158954 9.960686 20 C 6.186067 8.270709 2.455428 5.378699 7.481504 21 C 7.164354 9.210737 3.726573 4.819529 8.417021 22 C 7.911246 10.037643 4.865501 3.500823 9.117635 23 C 7.799636 10.017809 5.071412 2.586639 8.976870 24 C 6.909399 9.159880 4.230099 3.503390 8.103346 25 C 6.047756 8.252137 2.851321 4.822609 7.313978 26 C 3.657741 4.167874 4.416633 11.330326 4.285452 27 C 4.038089 4.526795 5.178833 11.552572 4.491587 28 C 5.010342 4.954128 6.520976 12.879342 5.160708 29 C 5.603921 5.081527 7.184861 13.934204 5.624044 30 C 5.332523 4.753857 6.661157 13.758778 5.454133 31 C 4.410851 4.285664 5.338137 12.518358 4.806610 32 H 2.093596 2.144069 6.857740 10.847313 1.077169 33 H 3.225082 2.145468 6.092304 12.480940 3.138945 34 H 3.454151 5.367752 1.993142 8.157961 4.693505 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319846 8.950336 3.339854 7.701901 8.556294 37 H 7.536422 9.447081 4.069756 5.620791 8.769204 38 H 8.765121 10.843073 5.823335 3.479608 9.938013 39 H 7.111856 9.369807 4.865104 3.484919 8.239554 40 H 5.537815 7.720473 2.495072 5.635459 6.796470 41 H 3.975161 4.881318 4.934008 10.780685 4.541427 42 H 6.516878 5.768600 8.253556 14.943452 6.392968 43 H 6.087964 5.234857 7.413551 14.645063 6.117984 44 H 3.279278 3.905401 3.766901 10.645108 4.105479 45 H 2.600900 4.193049 2.688216 8.939077 3.801601 46 H 5.621115 7.058349 2.928423 9.534951 6.702696 47 H 6.657405 7.844356 3.442939 10.479398 7.722571 48 H 5.897769 6.796856 4.135520 11.231573 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059154 4.642816 4.775070 3.904006 4.685370 18 C 6.701569 4.261748 4.243118 3.657464 4.328558 19 C 10.729659 8.843138 8.893758 8.885360 9.193363 20 C 7.539965 5.241850 5.256237 4.914149 5.440382 21 C 8.506248 6.291195 6.504406 6.129364 6.731584 22 C 9.463003 7.367321 7.566656 7.320514 7.834370 23 C 9.560926 7.552855 7.595340 7.511086 7.870384 24 C 8.713045 6.706160 6.560962 6.562509 6.804676 25 C 7.668900 5.507052 5.307308 5.204433 5.504007 26 C 3.275495 2.526999 1.516899 2.515761 3.005635 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572012 4.768036 3.792937 4.697691 4.577417 29 C 4.599152 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273608 3.084381 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707019 5.885210 34 H 4.664428 2.621645 1.920090 2.500078 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928167 5.584985 5.825537 4.937372 5.690481 37 H 8.663917 6.452972 6.799765 6.301022 7.018445 38 H 10.278344 8.231737 8.528918 8.252389 8.813459 39 H 9.030795 7.163021 6.898074 7.032290 7.137699 40 H 7.144233 5.017012 4.583701 4.572025 4.725233 41 H 4.483908 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192378 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521386 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909868 12.698403 9.050875 31 C 4.495995 6.775064 6.558800 11.439564 7.717101 32 H 7.044167 8.467655 7.696368 10.057644 7.993664 33 H 5.482359 7.202601 7.028120 11.452166 8.018993 34 H 2.496702 4.242058 3.231403 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283601 9.830545 6.939758 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567627 9.808975 44 H 3.048887 4.665098 4.601940 9.545433 5.747011 45 H 2.623883 3.921969 3.447463 7.860568 4.309526 46 H 2.745581 4.788900 4.146489 8.476585 5.019931 47 H 2.700007 4.528848 4.396406 9.376473 5.559562 48 H 3.427346 5.714999 5.377460 10.154018 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012763 9.055331 9.014340 7.910072 6.698304 27 C 8.711419 9.628090 9.391617 8.171443 7.077121 28 C 10.088301 11.009970 10.756331 9.517864 8.443368 29 C 10.818251 11.836987 11.712193 10.533802 9.381858 30 C 10.271376 11.383817 11.419648 10.339553 9.106186 31 C 8.914010 10.045504 10.136030 9.105280 7.844625 32 H 8.885808 9.449496 9.195006 8.331451 7.694845 33 H 8.971344 10.023914 10.224390 9.401946 8.275183 34 H 5.160344 6.037529 5.860442 4.727910 3.549575 35 H 6.797826 8.060855 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149286 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296117 9.100728 8.731265 7.454522 6.457867 42 H 11.893289 12.903480 12.753144 11.555301 10.422636 43 H 10.977754 12.140524 12.261845 11.232150 9.968874 44 H 6.694116 7.868443 8.214032 7.466083 6.219112 45 H 5.285850 6.338271 6.570756 5.815836 4.650911 46 H 6.373854 7.347618 7.216202 6.058006 4.837748 47 H 6.757798 7.899586 8.039813 7.069647 5.768722 48 H 7.786305 8.873267 8.855658 7.735906 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174613 5.174311 5.768807 6.330398 6.324679 33 H 3.350762 4.241790 4.665126 4.386001 3.517381 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235580 8.262398 9.532877 9.935544 9.105920 37 H 8.310909 9.147161 10.505853 11.120002 10.450214 38 H 10.030570 10.650323 12.032890 12.827330 12.325718 39 H 8.136505 8.216122 9.515020 10.625662 10.571215 40 H 5.880861 6.139368 7.486956 8.480744 8.301540 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359574 3.615952 4.721690 5.487575 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771038 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017049 4.408719 3.506188 0.000000 36 H 7.756710 9.312488 8.044094 5.277444 5.197338 37 H 9.075148 9.309782 9.028952 5.700654 6.818893 38 H 10.973155 10.250784 10.820442 7.063408 8.932380 39 H 9.408847 8.362953 9.784393 4.992151 8.045143 40 H 7.096871 7.194325 7.758594 2.737981 5.590534 41 H 3.357738 5.078001 4.935943 3.150641 4.414765 42 H 3.376615 7.020052 5.159080 6.903258 5.942121 43 H 2.128750 7.008718 3.760250 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351819 7.433070 6.367178 2.574657 3.053682 47 H 4.501207 8.585469 6.689746 3.864963 2.512793 48 H 3.200030 7.614886 5.754178 3.670509 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294778 4.942074 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843683 10.146954 7.394902 5.468653 42 H 10.990616 12.198385 13.898504 11.608722 9.502237 43 H 9.597978 11.071206 13.048290 11.517970 9.210522 44 H 5.527594 6.687966 8.667967 8.014704 5.811930 45 H 4.821169 5.458647 7.180068 6.351116 4.310362 46 H 5.805920 6.817177 8.371376 6.278929 3.955901 47 H 5.431198 6.953960 8.829572 7.477563 5.104173 48 H 6.719107 8.079165 9.864369 7.988278 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182250 6.118873 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773342 4.901185 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678275446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279989174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000052 0.000007 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2217 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000277 0.000001348 -0.000000050 2 9 0.000001280 0.000001727 0.000000630 3 9 0.000000321 0.000000347 0.000000209 4 8 -0.000000071 -0.000000198 -0.000000062 5 7 0.000001325 -0.000000530 0.000000834 6 7 0.000001171 -0.000000950 0.000000578 7 7 0.000002640 -0.000000645 0.000001182 8 7 -0.000000640 0.000000193 -0.000000529 9 7 -0.000002480 -0.000003336 -0.000001198 10 6 0.000001907 -0.000001072 0.000000799 11 6 0.000002150 -0.000000215 0.000000982 12 6 0.000001025 0.000000362 0.000000482 13 6 0.000000212 0.000000409 0.000000194 14 6 -0.000000074 0.000001118 -0.000000062 15 6 -0.000000790 0.000001321 -0.000000383 16 6 -0.000000169 0.000000847 0.000000029 17 6 -0.000000773 0.000000769 -0.000000219 18 6 -0.000000816 0.000000129 -0.000000551 19 6 -0.000002046 -0.000002769 -0.000000925 20 6 -0.000001093 -0.000000733 -0.000000485 21 6 -0.000001201 -0.000000881 -0.000000438 22 6 -0.000001619 -0.000001545 -0.000000716 23 6 -0.000001720 -0.000002144 -0.000000734 24 6 -0.000001715 -0.000001838 -0.000000847 25 6 -0.000001400 -0.000001157 -0.000000798 26 6 0.000000582 0.000000714 0.000000321 27 6 0.000000335 0.000000389 0.000000227 28 6 0.000000649 0.000000721 0.000000124 29 6 0.000001069 0.000001269 0.000000548 30 6 0.000001325 0.000001625 0.000000638 31 6 0.000001145 0.000001363 0.000000415 32 1 0.000001960 -0.000001866 0.000000939 33 1 0.000002204 0.000000561 0.000001024 34 1 -0.000000329 -0.000000355 -0.000000183 35 1 0.000000225 0.000001592 0.000000117 36 1 -0.000000709 0.000000749 -0.000000351 37 1 -0.000000948 -0.000000540 -0.000000455 38 1 -0.000001553 -0.000001735 -0.000000714 39 1 -0.000001920 -0.000002264 -0.000000947 40 1 -0.000001382 -0.000001008 -0.000000629 41 1 0.000000014 -0.000000107 0.000000029 42 1 0.000001262 0.000001480 0.000000605 43 1 0.000001695 0.000002114 0.000000789 44 1 0.000001255 0.000000733 0.000000593 45 1 0.000000719 -0.000000146 0.000000313 46 1 -0.000001087 0.000000826 -0.000000512 47 1 -0.000001054 0.000001780 -0.000000511 48 1 -0.000000603 0.000001547 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001115 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 0.000000054 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.50D-11 DEPred=-2.22D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.00309579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000045 0.000004 NO Predicted change in Energy=-2.689288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092292 6.695098 2 9 0 -1.721943 11.017715 3.033569 3 9 0 2.311670 9.208259 -0.085589 4 8 0 1.182230 8.320717 4.471592 5 7 0 1.081386 11.279533 4.988725 6 7 0 2.355801 11.068388 5.374962 7 7 0 2.181706 13.006223 4.224074 8 7 0 -0.474764 7.323562 6.509814 9 7 0 3.565066 4.010546 12.040680 10 6 0 2.971530 12.130616 4.894059 11 6 0 0.999584 12.431907 4.301564 12 6 0 0.044970 10.310226 5.235652 13 6 0 0.064273 9.133276 4.230945 14 6 0 -1.252584 8.310147 4.388836 15 6 0 -1.247089 7.079956 3.480826 16 6 0 -1.420931 7.886525 5.817142 17 6 0 -2.169445 7.369966 8.065340 18 6 0 -0.874238 7.027269 7.792969 19 6 0 2.814068 4.523580 11.322367 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192572 6.308574 10.084386 22 6 0 0.700478 5.696674 10.942104 23 6 0 1.887086 5.154650 10.438772 24 6 0 2.164398 5.234406 9.071835 25 6 0 1.261890 5.845979 8.221764 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191699 1.985633 28 6 0 1.306603 9.651799 0.684944 29 6 0 0.400631 10.547845 0.149007 30 6 0 -0.631537 11.001401 0.958243 31 6 0 -0.717791 10.539231 2.255858 32 1 0 4.028153 12.282149 5.038558 33 1 0 0.071189 12.800426 3.897890 34 1 0 1.026351 7.880757 5.322892 35 1 0 -2.084117 8.960754 4.117931 36 1 0 -2.727438 7.222457 8.973524 37 1 0 -1.096435 6.741371 10.489463 38 1 0 0.491407 5.641091 12.000453 39 1 0 3.081929 4.815744 8.684655 40 1 0 1.469434 5.903044 7.163676 41 1 0 1.944182 8.496016 2.372374 42 1 0 0.507742 10.882988 -0.871670 43 1 0 -1.364382 11.708309 0.598525 44 1 0 -0.909875 10.827907 5.198368 45 1 0 0.190825 9.913841 6.237837 46 1 0 -0.389466 6.452578 3.715216 47 1 0 -2.156677 6.498627 3.621138 48 1 0 -1.184063 7.378485 2.435946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378425 3.427804 5.617155 3.005359 0.000000 6 N 6.183123 4.702413 5.768851 3.121384 1.348293 7 N 7.488913 4.539818 5.745834 4.797309 2.185601 8 N 2.551584 5.223648 7.403759 2.809680 4.514977 9 N 9.329652 12.577000 13.252683 9.030314 10.427698 10 C 7.350866 5.169977 5.811409 4.230295 2.075077 11 C 6.306640 3.318804 5.600052 4.118756 1.344191 12 C 3.965647 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063980 5.790595 2.436244 3.824204 15 C 3.753784 3.991425 5.469347 2.902189 5.033091 16 C 1.732903 4.200386 7.107850 2.962343 4.296553 17 C 1.712920 6.230975 9.481422 5.005266 5.942910 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173508 11.465311 12.342613 8.000892 9.421258 20 C 3.976223 7.543765 9.507656 4.791883 6.230388 21 C 4.690740 8.615625 10.867740 6.119008 7.231815 22 C 6.061744 9.834964 11.684912 6.998944 8.170442 23 C 6.750408 10.111263 11.286017 6.791763 8.238103 24 C 6.282667 9.220139 9.983567 5.626030 7.374839 25 C 4.970315 7.909960 9.023252 4.493825 6.325237 26 C 5.199213 2.365593 3.614185 2.346010 2.877624 27 C 6.351656 3.615239 2.342758 2.634351 3.660055 28 C 7.500377 4.068644 1.341867 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820824 2.344404 3.601030 4.776969 4.388194 31 C 5.519020 1.357241 4.053578 3.666246 3.354646 32 H 8.264891 6.219516 6.217072 4.910566 3.113062 33 H 6.230826 2.672158 5.813048 4.650950 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353317 6.087182 3.347201 4.019382 36 H 2.444968 7.120258 10.554788 6.062927 6.844387 37 H 4.413352 8.617931 11.381232 6.625815 7.456268 38 H 6.757349 10.687002 12.732260 8.021309 9.016897 39 H 7.105372 9.668319 9.838936 5.800310 7.709905 40 H 4.910265 7.307703 8.011595 3.629731 5.812712 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901741 43 H 7.252871 2.556210 4.497958 5.741225 5.043758 44 H 3.699634 2.319878 6.397016 3.345311 2.052568 45 H 3.617297 3.891600 6.706828 2.576927 2.053897 46 H 4.227860 4.804229 5.416275 2.555832 5.204299 47 H 3.541555 4.577815 6.406876 3.897639 5.934005 48 H 4.647240 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783008 11.997300 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833375 0.000000 11 C 2.202429 1.316532 5.757193 11.721559 2.080961 12 C 2.436013 3.585712 3.288430 9.918944 3.463417 13 C 3.210067 4.413987 2.959539 9.974461 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698786 6.886922 3.135379 10.288304 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177224 17 C 6.433841 8.090441 2.300817 7.744265 7.690932 18 C 5.710564 7.604189 1.376174 6.844785 7.016962 19 C 8.855289 11.078848 6.466605 1.158954 9.960670 20 C 6.186061 8.270716 2.455428 5.378700 7.481500 21 C 7.164405 9.210806 3.726579 4.819529 8.417078 22 C 7.911288 10.037702 4.865506 3.500823 9.117683 23 C 7.799625 10.017807 5.071412 2.586639 8.976857 24 C 6.909330 9.159815 4.230094 3.503390 8.103270 25 C 6.047683 8.252071 2.851313 4.822609 7.313901 26 C 3.657759 4.167875 4.416632 11.330323 4.285466 27 C 4.038113 4.526792 5.178828 11.552561 4.491604 28 C 5.010371 4.954130 6.520972 12.879329 5.160733 29 C 5.603951 5.081537 7.184858 13.934195 5.624073 30 C 5.332549 4.753872 6.661157 13.758776 5.454160 31 C 4.410871 4.285675 5.338140 12.518360 4.806630 32 H 2.093596 2.144069 6.857728 10.847284 1.077169 33 H 3.225081 2.145468 6.092311 12.480953 3.138945 34 H 3.454148 5.367741 1.993137 8.157958 4.693497 35 H 5.072980 5.879994 3.315346 10.917315 6.017472 36 H 7.319846 8.950358 3.339854 7.701910 8.556301 37 H 7.536520 9.447205 4.069770 5.620789 8.769313 38 H 8.765195 10.843170 5.823342 3.479609 9.938097 39 H 7.111743 9.369692 4.865095 3.484920 8.239427 40 H 5.537682 7.720346 2.495058 5.635458 6.796330 41 H 3.975181 4.881309 4.934000 10.780669 4.541437 42 H 6.516909 5.768612 8.253553 14.943442 6.393000 43 H 6.087990 5.234876 7.413553 14.645065 6.118013 44 H 3.279276 3.905404 3.766915 10.645127 4.105479 45 H 2.600894 4.193050 2.688220 8.939093 3.801598 46 H 5.621116 7.058337 2.928424 9.534945 6.702692 47 H 6.657407 7.844355 3.442934 10.479387 7.722573 48 H 5.897782 6.796855 4.135520 11.231569 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059179 4.642833 4.775076 3.904005 4.685362 18 C 6.701584 4.261762 4.243122 3.657464 4.328553 19 C 10.729664 8.843149 8.893759 8.885359 9.193358 20 C 7.539978 5.241865 5.256241 4.914149 5.440377 21 C 8.506320 6.291253 6.504435 6.129373 6.731570 22 C 9.463065 7.367370 7.566680 7.320520 7.834357 23 C 9.560934 7.552867 7.595342 7.511086 7.870379 24 C 8.712996 6.706133 6.560939 6.562502 6.804680 25 C 7.668847 5.507018 5.307282 5.204425 5.504013 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988703 3.631446 2.524607 3.556883 3.573073 28 C 4.572002 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682249 4.707017 5.885200 34 H 4.664418 2.621648 1.920090 2.500076 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928195 5.585002 5.825542 4.937371 5.690472 37 H 8.664041 6.453066 6.799817 6.301039 7.018428 38 H 10.278440 8.231808 8.528954 8.252398 8.813441 39 H 9.030703 7.162965 6.898033 7.032277 7.137709 40 H 7.144124 5.016934 4.583644 4.572009 4.725251 41 H 4.483891 3.885450 2.719272 3.784175 3.663073 42 H 5.422490 6.151552 5.412470 6.114833 6.040422 43 H 4.452463 5.044191 4.676144 5.091804 5.453721 44 H 2.650115 1.086790 2.180973 2.666816 4.136521 45 H 3.277789 1.087552 2.157062 2.841491 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520990 4.935164 3.752754 2.447906 2.416839 25 C 4.140477 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560139 7.378067 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127934 7.909874 12.698403 9.050879 31 C 4.495998 6.775074 6.558807 11.439566 7.717108 32 H 7.044161 8.467654 7.696361 10.057617 7.993652 33 H 5.482369 7.202636 7.028144 11.452180 8.019015 34 H 2.496698 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690561 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821541 2.724491 2.720697 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396753 40 H 3.755204 4.025705 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830530 6.939749 42 H 7.578837 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673101 8.597232 13.567630 9.808982 44 H 3.048900 4.665126 4.601964 9.545452 5.747034 45 H 2.623881 3.921982 3.447476 7.860583 4.309542 46 H 2.745581 4.788894 4.146485 8.476580 5.019926 47 H 2.700003 4.528833 4.396394 9.376462 5.559549 48 H 3.427346 5.714992 5.377457 10.154015 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012790 9.055353 9.014339 7.910046 6.698276 27 C 8.711436 9.628103 9.391609 8.171411 7.077088 28 C 10.088319 11.009983 10.756322 9.517831 8.443335 29 C 10.818274 11.837006 11.712188 10.533772 9.381828 30 C 10.271406 11.383842 11.419649 10.339528 9.106161 31 C 8.914043 10.045532 10.136033 9.105258 7.844602 32 H 8.885859 9.449537 9.194983 8.331361 7.694757 33 H 8.971423 10.023983 10.224407 9.401908 8.275142 34 H 5.160364 6.037545 5.860439 4.727885 3.549543 35 H 6.797837 8.060864 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264656 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100735 8.731252 7.454486 6.457830 42 H 11.893311 12.903497 12.753138 11.555270 10.422606 43 H 10.977788 12.140553 12.261849 11.232128 9.968851 44 H 6.694181 7.868500 8.214053 7.466066 6.219090 45 H 5.285913 6.338326 6.570772 5.815810 4.650876 46 H 6.373839 7.347603 7.216197 6.058013 4.837758 47 H 6.757765 7.899557 8.039802 7.069656 5.768735 48 H 7.786295 8.873258 8.855655 7.735909 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174631 5.174335 5.768841 6.330437 6.324713 33 H 3.350740 4.241761 4.665096 4.385975 3.517362 34 H 3.182781 3.590573 4.972494 5.854397 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105929 37 H 8.310958 9.147200 10.505892 11.120049 10.450270 38 H 10.030605 10.650349 12.032916 12.827363 12.325758 39 H 8.136460 8.216069 9.514966 10.625612 10.571169 40 H 5.880805 6.139308 7.486898 8.480690 8.301489 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433485 5.669943 6.125343 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799655 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771062 0.000000 33 H 2.903749 4.150578 0.000000 34 H 4.417716 5.335158 5.210192 0.000000 35 H 2.797455 7.017055 4.408723 3.506185 0.000000 36 H 7.756720 9.312488 8.044135 5.277443 5.197338 37 H 9.075206 9.309887 9.029082 5.700691 6.818915 38 H 10.973198 10.250864 10.820544 7.063433 8.932393 39 H 9.408805 8.362808 9.784315 4.992109 8.045130 40 H 7.096820 7.194175 7.758500 2.737911 5.590517 41 H 3.357738 5.078018 4.935914 3.150637 4.414765 42 H 3.376615 7.020095 5.159055 6.903256 5.942124 43 H 2.128750 7.008753 3.760239 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666072 3.717800 2.380895 3.252344 46 H 4.351811 7.433067 6.367162 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200024 7.614900 5.754162 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278087 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294796 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843713 10.146973 7.394847 5.468589 42 H 10.990620 12.198431 13.898536 11.608670 9.502183 43 H 9.597990 11.071266 13.048335 11.517927 9.210474 44 H 5.527622 6.688069 8.668045 8.014661 5.811869 45 H 4.821181 5.458748 7.180145 6.351062 4.310280 46 H 5.805913 6.817157 8.371356 6.278943 3.955928 47 H 5.431182 6.953914 8.829532 7.477586 5.104211 48 H 6.719098 8.079154 9.864357 7.988285 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439956 6.187644 4.649094 4.322118 47 H 4.729273 6.819610 6.074925 4.773347 4.901181 48 H 3.322474 5.107256 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673598554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275312349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000058 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000182 0.000001472 -0.000000184 2 9 0.000001376 0.000001665 0.000000604 3 9 0.000000428 0.000000325 0.000000133 4 8 -0.000000144 -0.000000202 -0.000000026 5 7 0.000001637 0.000000005 0.000000506 6 7 0.000001547 -0.000001157 0.000000714 7 7 0.000002074 -0.000000699 0.000001039 8 7 -0.000000663 0.000000142 -0.000000061 9 7 -0.000002308 -0.000003380 -0.000001033 10 6 0.000001917 -0.000001475 0.000001034 11 6 0.000001977 0.000000121 0.000000991 12 6 0.000000853 0.000000030 0.000000406 13 6 0.000000456 0.000000497 0.000000102 14 6 -0.000000171 0.000001096 -0.000000040 15 6 -0.000000731 0.000001345 -0.000000340 16 6 -0.000000500 0.000000825 -0.000000376 17 6 -0.000000447 0.000000574 -0.000000363 18 6 -0.000000765 -0.000000017 -0.000000187 19 6 -0.000002250 -0.000002765 -0.000001101 20 6 -0.000001181 -0.000000609 -0.000000575 21 6 -0.000001161 -0.000000869 -0.000000678 22 6 -0.000001367 -0.000001588 -0.000000702 23 6 -0.000001853 -0.000001993 -0.000000940 24 6 -0.000001787 -0.000001912 -0.000000767 25 6 -0.000001446 -0.000001208 -0.000000526 26 6 0.000000606 0.000000777 0.000000229 27 6 0.000000392 0.000000410 0.000000100 28 6 0.000000556 0.000000624 0.000000470 29 6 0.000001095 0.000001318 0.000000453 30 6 0.000001311 0.000001651 0.000000591 31 6 0.000000986 0.000001353 0.000000600 32 1 0.000002031 -0.000001835 0.000000947 33 1 0.000002344 0.000000493 0.000001117 34 1 -0.000000346 -0.000000311 -0.000000132 35 1 0.000000243 0.000001643 0.000000094 36 1 -0.000000678 0.000000744 -0.000000306 37 1 -0.000000953 -0.000000450 -0.000000440 38 1 -0.000001521 -0.000001692 -0.000000727 39 1 -0.000002029 -0.000002256 -0.000000896 40 1 -0.000001403 -0.000001047 -0.000000677 41 1 -0.000000039 -0.000000052 -0.000000044 42 1 0.000001257 0.000001500 0.000000571 43 1 0.000001694 0.000002114 0.000000797 44 1 0.000001185 0.000000713 0.000000552 45 1 0.000000757 -0.000000084 0.000000382 46 1 -0.000001105 0.000000814 -0.000000526 47 1 -0.000001089 0.000001775 -0.000000508 48 1 -0.000000605 0.000001574 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000062 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= 2.73D-12 DEPred=-2.69D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.54084245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47141 0.52859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89976 0.00000 -0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 0.00000 1.91673 A22 1.92784 0.00000 -0.00000 0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 -0.00000 0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 0.00000 1.89959 A37 1.89574 0.00000 -0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 -0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 0.00000 2.15067 A42 1.92920 0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 -0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 -0.00000 0.00000 -0.00000 2.11615 A49 2.09155 0.00000 -0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 -0.00000 0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 0.00000 2.07755 A54 2.09082 -0.00000 -0.00000 0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A58 2.09660 0.00000 -0.00000 0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 0.00000 2.09269 A60 2.09130 -0.00000 -0.00000 0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A63 2.10764 0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 -0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 A69 2.08965 0.00000 -0.00000 0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 -0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 0.00000 -0.00000 2.07003 A73 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0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 -0.00000 0.00000 -0.00000 -2.97416 D8 0.00637 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 -0.00000 0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 -0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00001 0.00000 0.00001 -1.37707 D15 2.76819 0.00000 0.00001 0.00000 0.00001 2.76820 D16 0.71941 0.00000 0.00001 0.00000 0.00001 0.71942 D17 1.67888 0.00000 0.00001 0.00000 0.00001 1.67889 D18 -0.45904 0.00000 0.00001 0.00000 0.00001 -0.45904 D19 -2.50782 0.00000 0.00001 0.00000 0.00001 -2.50781 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 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0.00000 -0.00000 -0.00784 D80 3.11712 -0.00000 -0.00000 0.00000 -0.00000 3.11712 D81 -3.13692 0.00000 0.00000 -0.00000 0.00000 -3.13692 D82 -0.00253 -0.00000 0.00000 -0.00000 0.00000 -0.00253 D83 0.00484 0.00000 0.00000 -0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 -0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 -0.00000 0.00000 0.00533 D86 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 -0.00000 0.00000 -3.11982 D88 0.01344 0.00000 0.00000 -0.00000 0.00000 0.01344 D89 3.13949 0.00000 -0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 -0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 -0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 -0.00000 0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 -0.00000 0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.469313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092288 6.695092 2 9 0 -1.721944 11.017709 3.033574 3 9 0 2.311678 9.208278 -0.085587 4 8 0 1.182234 8.320713 4.471588 5 7 0 1.081380 11.279530 4.988728 6 7 0 2.355799 11.068387 5.374954 7 7 0 2.181687 13.006232 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565060 4.010548 12.040686 10 6 0 2.971520 12.130622 4.894055 11 6 0 0.999568 12.431911 4.301578 12 6 0 0.044969 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388830 15 6 0 -1.247082 7.079949 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169443 7.369964 8.065336 18 6 0 -0.874236 7.027265 7.792965 19 6 0 2.814064 4.523581 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192553 6.308614 10.084390 22 6 0 0.700495 5.696715 10.942110 23 6 0 1.887083 5.154651 10.438774 24 6 0 2.164377 5.234366 9.071831 25 6 0 1.261871 5.845938 8.221758 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306609 9.651811 0.684946 29 6 0 0.400635 10.547858 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028143 12.282158 5.038547 33 1 0 0.071168 12.800429 3.897915 34 1 0 1.026355 7.880751 5.322889 35 1 0 -2.084115 8.960745 4.117925 36 1 0 -2.727435 7.222456 8.973521 37 1 0 -1.096399 6.741446 10.489469 38 1 0 0.491439 5.641165 12.000464 39 1 0 3.081892 4.815672 8.684649 40 1 0 1.469400 5.902972 7.163665 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507746 10.883006 -0.871663 43 1 0 -1.364382 11.708315 0.598532 44 1 0 -0.909878 10.827894 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389459 6.452571 3.715211 47 1 0 -2.156670 6.498620 3.621127 48 1 0 -1.184052 7.378480 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378417 3.427799 5.617152 3.005363 0.000000 6 N 6.183122 4.702405 5.768835 3.121384 1.348293 7 N 7.488902 4.539810 5.745835 4.797317 2.185601 8 N 2.551584 5.223645 7.403763 2.809682 4.514978 9 N 9.329650 12.576995 13.252693 9.030317 10.427698 10 C 7.350861 5.169968 5.811395 4.230299 2.075077 11 C 6.306627 3.318799 5.600059 4.118765 1.344191 12 C 3.965640 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005266 5.942902 18 C 2.538949 6.268497 8.773737 4.115048 5.456184 19 C 8.173507 11.465306 12.342622 8.000895 9.421257 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615603 10.867735 6.118996 7.231783 22 C 6.061743 9.834945 11.684909 6.998935 8.170414 23 C 6.750406 10.111257 11.286025 6.791765 8.238101 24 C 6.282665 9.220147 9.983586 5.626045 7.374865 25 C 4.970313 7.909970 9.023270 4.493842 6.325265 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776969 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264889 6.219505 6.217052 4.910569 3.113062 33 H 6.230807 2.672158 5.813065 4.650960 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120248 10.554790 6.062926 6.844377 37 H 4.413351 8.617895 11.381215 6.625793 7.456211 38 H 6.757349 10.686974 12.732251 8.021293 9.016853 39 H 7.105370 9.668338 9.838967 5.800335 7.709951 40 H 4.910262 7.307727 8.011626 3.629768 5.812770 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699620 2.319879 6.397017 3.345311 2.052568 45 H 3.617294 3.891601 6.706826 2.576926 2.053897 46 H 4.227863 4.804231 5.416284 2.555832 5.204301 47 H 3.541562 4.577814 6.406880 3.897639 5.934004 48 H 4.647244 3.726994 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783016 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833385 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288427 9.918938 3.463417 13 C 3.210064 4.413990 2.959539 9.974461 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288307 6.730759 16 C 4.958175 6.459733 1.300751 8.866554 6.177226 17 C 6.433841 8.090430 2.300817 7.744263 7.690929 18 C 5.710566 7.604184 1.376174 6.844784 7.016963 19 C 8.855297 11.078851 6.466605 1.158954 9.960679 20 C 6.186065 8.270712 2.455428 5.378699 7.481502 21 C 7.164378 9.210769 3.726576 4.819529 8.417048 22 C 7.911266 10.037671 4.865504 3.500823 9.117658 23 C 7.799631 10.017808 5.071412 2.586639 8.976864 24 C 6.909367 9.159850 4.230097 3.503390 8.103311 25 C 6.047722 8.252106 2.851317 4.822609 7.313942 26 C 3.657749 4.167875 4.416633 11.330325 4.285458 27 C 4.038100 4.526793 5.178830 11.552567 4.491595 28 C 5.010355 4.954129 6.520974 12.879336 5.160719 29 C 5.603935 5.081532 7.184859 13.934200 5.624057 30 C 5.332535 4.753864 6.661157 13.758777 5.454145 31 C 4.410860 4.285669 5.338138 12.518359 4.806619 32 H 2.093596 2.144069 6.857735 10.847300 1.077169 33 H 3.225082 2.145468 6.092307 12.480946 3.138945 34 H 3.454150 5.367747 1.993140 8.157959 4.693502 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319845 8.950346 3.339854 7.701905 8.556297 37 H 7.536468 9.447139 4.069763 5.620790 8.769255 38 H 8.765156 10.843119 5.823338 3.479608 9.938053 39 H 7.111803 9.369753 4.865099 3.484919 8.239495 40 H 5.537753 7.720414 2.495065 5.635458 6.796405 41 H 3.975170 4.881314 4.934005 10.780678 4.541432 42 H 6.516892 5.768605 8.253555 14.943447 6.392983 43 H 6.087976 5.234865 7.413552 14.645064 6.117998 44 H 3.279277 3.905402 3.766908 10.645117 4.105479 45 H 2.600897 4.193050 2.688218 8.939084 3.801599 46 H 5.621116 7.058343 2.928424 9.534948 6.702694 47 H 6.657406 7.844355 3.442937 10.479393 7.722572 48 H 5.897775 6.796855 4.135520 11.231571 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505242 1.499285 2.477731 17 C 7.059165 4.642824 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328556 19 C 10.729661 8.843143 8.893758 8.885360 9.193360 20 C 7.539971 5.241857 5.256239 4.914149 5.440380 21 C 8.506282 6.291222 6.504420 6.129368 6.731577 22 C 9.463032 7.367344 7.566667 7.320517 7.834364 23 C 9.560930 7.552861 7.595341 7.511086 7.870381 24 C 8.713022 6.706147 6.560951 6.562506 6.804678 25 C 7.668875 5.507036 5.307296 5.204429 5.504010 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697691 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682256 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033648 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928179 5.584993 5.825539 4.937371 5.690477 37 H 8.663975 6.453016 6.799789 6.301030 7.018437 38 H 10.278389 8.231770 8.528935 8.252393 8.813450 39 H 9.030752 7.162995 6.898055 7.032284 7.137704 40 H 7.144182 5.016975 4.583674 4.572018 4.725242 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909124 8.511750 12.921320 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439565 7.717104 32 H 7.044164 8.467654 7.696365 10.057632 7.993659 33 H 5.482364 7.202617 7.028131 11.452173 8.019004 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939753 42 H 7.578837 9.968890 9.583965 13.944744 10.595664 43 H 6.468630 8.673095 8.597228 13.567629 9.808979 44 H 3.048893 4.665111 4.601951 9.545442 5.747021 45 H 2.623882 3.921975 3.447469 7.860575 4.309533 46 H 2.745581 4.788897 4.146488 8.476583 5.019929 47 H 2.700005 4.528841 4.396401 9.376468 5.559556 48 H 3.427346 5.714995 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012776 9.055342 9.014339 7.910060 6.698291 27 C 8.711427 9.628096 9.391613 8.171428 7.077106 28 C 10.088310 11.009976 10.756327 9.517848 8.443352 29 C 10.818262 11.836996 11.712191 10.533788 9.381844 30 C 10.271390 11.383829 11.419648 10.339541 9.106174 31 C 8.914025 10.045517 10.136031 9.105269 7.844614 32 H 8.885832 9.449516 9.194996 8.331409 7.694804 33 H 8.971381 10.023946 10.224398 9.401928 8.275164 34 H 5.160353 6.037537 5.860440 4.727898 3.549560 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264652 5.281287 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100731 8.731259 7.454505 6.457849 42 H 11.893299 12.903488 12.753141 11.555286 10.422622 43 H 10.977770 12.140538 12.261847 11.232139 9.968863 44 H 6.694147 7.868469 8.214041 7.466075 6.219102 45 H 5.285880 6.338296 6.570764 5.815824 4.650894 46 H 6.373847 7.347611 7.216200 6.058010 4.837753 47 H 6.757783 7.899572 8.039808 7.069651 5.768728 48 H 7.786300 8.873263 8.855656 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330416 6.324694 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532877 9.935546 9.105924 37 H 8.310932 9.147179 10.505872 11.120024 10.450240 38 H 10.030587 10.650335 12.032902 12.827346 12.325737 39 H 8.136484 8.216097 9.514994 10.625638 10.571193 40 H 5.880835 6.139340 7.486929 8.480719 8.301516 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756715 9.312488 8.044112 5.277443 5.197338 37 H 9.075175 9.309832 9.029013 5.700671 6.818903 38 H 10.973175 10.250822 10.820490 7.063420 8.932386 39 H 9.408827 8.362885 9.784356 4.992132 8.045137 40 H 7.096847 7.194255 7.758550 2.737948 5.590526 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159069 6.903257 5.942122 43 H 2.128750 7.008734 3.760245 6.533407 4.522530 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252348 46 H 4.351815 7.433068 6.367171 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614893 5.754170 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278101 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757104 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843697 10.146963 7.394876 5.468623 42 H 10.990618 12.198406 13.898519 11.608698 9.502211 43 H 9.597983 11.071234 13.048311 11.517950 9.210500 44 H 5.527607 6.688014 8.668003 8.014684 5.811901 45 H 4.821174 5.458694 7.180104 6.351091 4.310324 46 H 5.805917 6.817168 8.371366 6.278936 3.955914 47 H 5.431191 6.953938 8.829553 7.477574 5.104191 48 H 6.719103 8.079160 9.864363 7.988281 5.618659 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322474 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676127544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277841302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000031 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3497 3282. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2791 851. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000243 0.000001400 -0.000000082 2 9 0.000001312 0.000001700 0.000000630 3 9 0.000000372 0.000000334 0.000000176 4 8 -0.000000109 -0.000000206 -0.000000041 5 7 0.000001452 -0.000000361 0.000000739 6 7 0.000001275 -0.000001014 0.000000616 7 7 0.000002503 -0.000000673 0.000001148 8 7 -0.000000656 0.000000200 -0.000000369 9 7 -0.000002443 -0.000003327 -0.000001163 10 6 0.000001904 -0.000001194 0.000000864 11 6 0.000002070 -0.000000118 0.000000991 12 6 0.000000982 0.000000241 0.000000446 13 6 0.000000314 0.000000454 0.000000155 14 6 -0.000000114 0.000001108 -0.000000066 15 6 -0.000000759 0.000001340 -0.000000356 16 6 -0.000000256 0.000000800 -0.000000112 17 6 -0.000000686 0.000000693 -0.000000273 18 6 -0.000000808 0.000000083 -0.000000446 19 6 -0.000002027 -0.000002845 -0.000000903 20 6 -0.000001114 -0.000000695 -0.000000487 21 6 -0.000001198 -0.000000881 -0.000000528 22 6 -0.000001562 -0.000001546 -0.000000702 23 6 -0.000001812 -0.000002059 -0.000000819 24 6 -0.000001726 -0.000001862 -0.000000862 25 6 -0.000001428 -0.000001158 -0.000000723 26 6 0.000000563 0.000000753 0.000000304 27 6 0.000000362 0.000000397 0.000000170 28 6 0.000000594 0.000000700 0.000000248 29 6 0.000001075 0.000001289 0.000000517 30 6 0.000001332 0.000001626 0.000000617 31 6 0.000001105 0.000001347 0.000000473 32 1 0.000001975 -0.000001856 0.000000944 33 1 0.000002232 0.000000546 0.000001045 34 1 -0.000000340 -0.000000331 -0.000000167 35 1 0.000000232 0.000001617 0.000000105 36 1 -0.000000688 0.000000745 -0.000000336 37 1 -0.000000951 -0.000000512 -0.000000454 38 1 -0.000001539 -0.000001731 -0.000000713 39 1 -0.000001941 -0.000002261 -0.000000925 40 1 -0.000001387 -0.000001016 -0.000000645 41 1 0.000000000 -0.000000092 0.000000001 42 1 0.000001258 0.000001485 0.000000597 43 1 0.000001695 0.000002113 0.000000794 44 1 0.000001220 0.000000726 0.000000575 45 1 0.000000731 -0.000000117 0.000000337 46 1 -0.000001098 0.000000820 -0.000000519 47 1 -0.000001071 0.000001777 -0.000000510 48 1 -0.000000604 0.000001559 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000024 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= 1.00D-11 DEPred=-2.47D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 7.60D-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 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.07078993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 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 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.054968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092285 6.695095 2 9 0 -1.721942 11.017716 3.033572 3 9 0 2.311669 9.208263 -0.085590 4 8 0 1.182230 8.320714 4.471589 5 7 0 1.081388 11.279529 4.988726 6 7 0 2.355804 11.068382 5.374959 7 7 0 2.181707 13.006221 4.224078 8 7 0 -0.474764 7.323561 6.509813 9 7 0 3.565067 4.010555 12.040684 10 6 0 2.971532 12.130611 4.894057 11 6 0 0.999584 12.431906 4.301569 12 6 0 0.044972 10.310222 5.235653 13 6 0 0.064273 9.133274 4.230944 14 6 0 -1.252585 8.310146 4.388834 15 6 0 -1.247091 7.079956 3.480823 16 6 0 -1.420931 7.886522 5.817140 17 6 0 -2.169447 7.369960 8.065337 18 6 0 -0.874239 7.027267 7.792967 19 6 0 2.814069 4.523587 11.322371 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192571 6.308578 10.084386 22 6 0 0.700479 5.696680 10.942105 23 6 0 1.887086 5.154655 10.438774 24 6 0 2.164397 5.234407 9.071837 25 6 0 1.261889 5.845978 8.221764 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217010 9.191700 1.985632 28 6 0 1.306602 9.651802 0.684944 29 6 0 0.400630 10.547849 0.149008 30 6 0 -0.631537 11.001405 0.958246 31 6 0 -0.717791 10.539232 2.255860 32 1 0 4.028155 12.282143 5.038554 33 1 0 0.071188 12.800426 3.897899 34 1 0 1.026351 7.880754 5.322890 35 1 0 -2.084117 8.960754 4.117931 36 1 0 -2.727440 7.222449 8.973521 37 1 0 -1.096434 6.741377 10.489462 38 1 0 0.491409 5.641101 12.000455 39 1 0 3.081928 4.815743 8.684658 40 1 0 1.469432 5.903039 7.163676 41 1 0 1.944181 8.496016 2.372371 42 1 0 0.507741 10.882994 -0.871668 43 1 0 -1.364382 11.708314 0.598529 44 1 0 -0.909873 10.827904 5.198370 45 1 0 0.190828 9.913837 6.237837 46 1 0 -0.389469 6.452576 3.715212 47 1 0 -2.156680 6.498627 3.621135 48 1 0 -1.184065 7.378487 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378428 3.427803 5.617154 3.005360 0.000000 6 N 6.183128 4.702411 5.768847 3.121384 1.348293 7 N 7.488916 4.539816 5.745835 4.797311 2.185601 8 N 2.551584 5.223647 7.403760 2.809680 4.514975 9 N 9.329652 12.576996 13.252687 9.030315 10.427692 10 C 7.350870 5.169975 5.811405 4.230295 2.075077 11 C 6.306642 3.318804 5.600054 4.118758 1.344191 12 C 3.965650 2.910617 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753782 3.991424 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230974 9.481423 5.005267 5.942912 18 C 2.538949 6.268503 8.773735 4.115048 5.456187 19 C 8.173508 11.465308 12.342616 8.000892 9.421252 20 C 3.976222 7.543762 9.507659 4.791884 6.230385 21 C 4.690740 8.615621 10.867742 6.119007 7.231810 22 C 6.061744 9.834959 11.684914 6.998944 8.170435 23 C 6.750408 10.111260 11.286020 6.791763 8.238098 24 C 6.282667 9.220137 9.983571 5.626031 7.374836 25 C 4.970315 7.909959 9.023256 4.493826 6.325235 26 C 5.199214 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500378 4.068644 1.341868 4.015713 4.606817 29 C 7.731754 3.612035 2.345548 4.925011 4.941827 30 C 6.820825 2.344404 3.601030 4.776969 4.388193 31 C 5.519020 1.357241 4.053578 3.666246 3.354645 32 H 8.264896 6.219513 6.217067 4.910566 3.113062 33 H 6.230827 2.672159 5.813053 4.650953 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415606 35 H 2.839519 2.353316 6.087183 3.347201 4.019381 36 H 2.444969 7.120257 10.554789 6.062928 6.844389 37 H 4.413351 8.617925 11.381232 6.625814 7.456261 38 H 6.757349 10.686996 12.732261 8.021308 9.016889 39 H 7.105372 9.668319 9.838942 5.800312 7.709902 40 H 4.910265 7.307705 8.011600 3.629734 5.812713 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901739 43 H 7.252871 2.556210 4.497958 5.741225 5.043756 44 H 3.699636 2.319878 6.397016 3.345311 2.052568 45 H 3.617302 3.891600 6.706828 2.576927 2.053897 46 H 4.227859 4.804229 5.416276 2.555832 5.204299 47 H 3.541552 4.577814 6.406877 3.897639 5.934005 48 H 4.647238 3.726991 4.682561 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829461 6.676380 0.000000 9 N 9.783002 11.997292 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833368 0.000000 11 C 2.202429 1.316532 5.757190 11.721551 2.080961 12 C 2.436012 3.585712 3.288428 9.918938 3.463417 13 C 3.210066 4.413988 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698785 6.886922 3.135381 10.288310 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433845 8.090442 2.300817 7.744265 7.690935 18 C 5.710565 7.604188 1.376174 6.844785 7.016962 19 C 8.855284 11.078841 6.466606 1.158954 9.960664 20 C 6.186060 8.270712 2.455429 5.378700 7.481498 21 C 7.164401 9.210799 3.726579 4.819529 8.417073 22 C 7.911283 10.037695 4.865506 3.500823 9.117677 23 C 7.799621 10.017801 5.071412 2.586639 8.976852 24 C 6.909328 9.159812 4.230095 3.503390 8.103267 25 C 6.047682 8.252069 2.851314 4.822609 7.313900 26 C 3.657756 4.167875 4.416632 11.330323 4.285464 27 C 4.038109 4.526792 5.178829 11.552563 4.491601 28 C 5.010366 4.954130 6.520972 12.879331 5.160729 29 C 5.603947 5.081537 7.184858 13.934196 5.624069 30 C 5.332546 4.753871 6.661157 13.758775 5.454157 31 C 4.410869 4.285674 5.338139 12.518358 4.806628 32 H 2.093596 2.144069 6.857728 10.847278 1.077169 33 H 3.225081 2.145468 6.092308 12.480944 3.138945 34 H 3.454147 5.367741 1.993138 8.157958 4.693497 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319851 8.950360 3.339854 7.701909 8.556305 37 H 7.536515 9.447196 4.069769 5.620790 8.769307 38 H 8.765189 10.843161 5.823341 3.479609 9.938090 39 H 7.111741 9.369690 4.865096 3.484920 8.239425 40 H 5.537683 7.720348 2.495059 5.635458 6.796332 41 H 3.975178 4.881310 4.934002 10.780673 4.541435 42 H 6.516905 5.768611 8.253554 14.943443 6.392996 43 H 6.087986 5.234875 7.413553 14.645063 6.118010 44 H 3.279277 3.905403 3.766911 10.645120 4.105479 45 H 2.600895 4.193050 2.688217 8.939086 3.801598 46 H 5.621116 7.058339 2.928427 9.534952 6.702692 47 H 6.657407 7.844355 3.442937 10.479394 7.722572 48 H 5.897781 6.796855 4.135522 11.231575 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059179 4.642834 4.775076 3.904005 4.685362 18 C 6.701582 4.261760 4.243122 3.657464 4.328555 19 C 10.729656 8.843143 8.893758 8.885360 9.193363 20 C 7.539974 5.241861 5.256240 4.914150 5.440380 21 C 8.506312 6.291247 6.504433 6.129372 6.731573 22 C 9.463057 7.367364 7.566678 7.320520 7.834361 23 C 9.560927 7.552862 7.595341 7.511087 7.870383 24 C 8.712993 6.706129 6.560940 6.562503 6.804685 25 C 7.668845 5.507016 5.307282 5.204426 5.504017 26 C 3.275488 2.527000 1.516899 2.515761 3.005632 27 C 3.988705 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083528 30 C 3.985562 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682251 4.707018 5.885201 34 H 4.664418 2.621646 1.920090 2.500077 3.033649 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928196 5.585004 5.825543 4.937371 5.690472 37 H 8.664031 6.453059 6.799813 6.301038 7.018430 38 H 10.278430 8.231801 8.528951 8.252398 8.813445 39 H 9.030701 7.162963 6.898034 7.032279 7.137714 40 H 7.144125 5.016934 4.583646 4.572011 4.725256 41 H 4.483893 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207092 46 H 6.166495 4.169162 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276216 6.743220 27 C 4.831427 7.193723 6.540890 10.560141 7.378068 28 C 6.074133 8.471123 7.884685 11.904869 8.754092 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775074 6.558806 11.439565 7.717106 32 H 7.044162 8.467658 7.696362 10.057612 7.993651 33 H 5.482369 7.202635 7.028141 11.452172 8.019010 34 H 2.496699 4.242057 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830533 6.939751 42 H 7.578837 9.968892 9.583966 13.944740 10.595663 43 H 6.468632 8.673100 8.597231 13.567628 9.808981 44 H 3.048899 4.665126 4.601961 9.545446 5.747030 45 H 2.623882 3.921984 3.447475 7.860577 4.309538 46 H 2.745582 4.788894 4.146488 8.476587 5.019931 47 H 2.700003 4.528832 4.396397 9.376469 5.559554 48 H 3.427346 5.714991 5.377458 10.154020 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055352 9.014339 7.910047 6.698277 27 C 8.711436 9.628104 9.391610 8.171414 7.077091 28 C 10.088319 11.009983 10.756324 9.517834 8.443338 29 C 10.818273 11.837005 11.712189 10.533775 9.381831 30 C 10.271404 11.383840 11.419648 10.339529 9.106162 31 C 8.914040 10.045529 10.136032 9.105258 7.844602 32 H 8.885855 9.449533 9.194979 8.331360 7.694757 33 H 8.971414 10.023974 10.224400 9.401904 8.275140 34 H 5.160363 6.037545 5.860439 4.727886 3.549544 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296129 9.100737 8.731254 7.454490 6.457834 42 H 11.893310 12.903497 12.753139 11.555273 10.422609 43 H 10.977785 12.140550 12.261848 11.232128 9.968851 44 H 6.694174 7.868492 8.214047 7.466062 6.219087 45 H 5.285907 6.338319 6.570766 5.815805 4.650872 46 H 6.373843 7.347609 7.216203 6.058019 4.837764 47 H 6.757770 7.899562 8.039808 7.069661 5.768739 48 H 7.786298 8.873261 8.855659 7.735914 6.465833 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174628 5.174331 5.768836 6.330432 6.324709 33 H 3.350744 4.241766 4.665101 4.385980 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235585 8.262399 9.532878 9.935549 9.105929 37 H 8.310955 9.147198 10.505891 11.120046 10.450265 38 H 10.030603 10.650349 12.032915 12.827361 12.325755 39 H 8.136462 8.216073 9.514971 10.625616 10.571172 40 H 5.880808 6.139312 7.486903 8.480694 8.301492 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359565 3.615940 4.721676 5.487561 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771059 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335157 5.210193 0.000000 35 H 2.797454 7.017054 4.408723 3.506186 0.000000 36 H 7.756720 9.312493 8.044133 5.277444 5.197338 37 H 9.075201 9.309882 9.029071 5.700690 6.818912 38 H 10.973194 10.250857 10.820533 7.063432 8.932391 39 H 9.408806 8.362807 9.784313 4.992111 8.045131 40 H 7.096823 7.194177 7.758501 2.737914 5.590519 41 H 3.357738 5.078015 4.935919 3.150638 4.414765 42 H 3.376615 7.020089 5.159059 6.903256 5.942123 43 H 2.128750 7.008749 3.760241 6.533407 4.522532 44 H 2.962869 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717798 2.380893 3.252345 46 H 4.351811 7.433067 6.367164 2.574659 3.053682 47 H 4.501207 8.585471 6.689743 3.864962 2.512795 48 H 3.200024 7.614898 5.754164 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843713 10.146974 7.394852 5.468594 42 H 10.990620 12.198428 13.898534 11.608675 9.502187 43 H 9.597989 11.071261 13.048331 11.517929 9.210476 44 H 5.527623 6.688061 8.668037 8.014658 5.811868 45 H 4.821184 5.458741 7.180137 6.351059 4.310279 46 H 5.805913 6.817160 8.371361 6.278950 3.955934 47 H 5.431181 6.953918 8.829537 7.477592 5.104215 48 H 6.719098 8.079156 9.864360 7.988291 5.618670 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182253 6.118875 1.768489 0.000000 46 H 3.380057 6.439957 6.187644 4.649093 4.322118 47 H 4.729274 6.819610 6.074925 4.773346 4.901181 48 H 3.322475 5.107257 4.707017 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673998584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275712384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000022 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3451 3302. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000176 0.000001424 -0.000000118 2 9 0.000001340 0.000001680 0.000000616 3 9 0.000000388 0.000000339 0.000000164 4 8 -0.000000112 -0.000000205 -0.000000052 5 7 0.000001492 -0.000000160 0.000000613 6 7 0.000001496 -0.000001128 0.000000676 7 7 0.000002249 -0.000000729 0.000001129 8 7 -0.000000586 0.000000120 -0.000000185 9 7 -0.000002382 -0.000003352 -0.000001103 10 6 0.000001899 -0.000001291 0.000000925 11 6 0.000002052 0.000000070 0.000000952 12 6 0.000000882 0.000000118 0.000000414 13 6 0.000000390 0.000000452 0.000000145 14 6 -0.000000133 0.000001095 -0.000000057 15 6 -0.000000754 0.000001343 -0.000000352 16 6 -0.000000479 0.000000884 -0.000000304 17 6 -0.000000533 0.000000641 -0.000000335 18 6 -0.000000811 0.000000007 -0.000000203 19 6 -0.000001942 -0.000002937 -0.000000813 20 6 -0.000001153 -0.000000650 -0.000000545 21 6 -0.000001208 -0.000000815 -0.000000732 22 6 -0.000001630 -0.000001469 -0.000000629 23 6 -0.000001870 -0.000002000 -0.000000934 24 6 -0.000001741 -0.000001884 -0.000001025 25 6 -0.000001540 -0.000001151 -0.000000615 26 6 0.000000598 0.000000755 0.000000256 27 6 0.000000382 0.000000405 0.000000123 28 6 0.000000586 0.000000655 0.000000362 29 6 0.000001099 0.000001295 0.000000484 30 6 0.000001320 0.000001644 0.000000593 31 6 0.000001023 0.000001365 0.000000554 32 1 0.000001996 -0.000001855 0.000000946 33 1 0.000002298 0.000000509 0.000001096 34 1 -0.000000349 -0.000000322 -0.000000145 35 1 0.000000237 0.000001629 0.000000102 36 1 -0.000000670 0.000000748 -0.000000342 37 1 -0.000000914 -0.000000467 -0.000000434 38 1 -0.000001503 -0.000001698 -0.000000659 39 1 -0.000001955 -0.000002313 -0.000000907 40 1 -0.000001396 -0.000001066 -0.000000657 41 1 -0.000000022 -0.000000070 -0.000000016 42 1 0.000001259 0.000001495 0.000000584 43 1 0.000001689 0.000002117 0.000000795 44 1 0.000001202 0.000000725 0.000000563 45 1 0.000000748 -0.000000110 0.000000383 46 1 -0.000001092 0.000000811 -0.000000520 47 1 -0.000001075 0.000001782 -0.000000509 48 1 -0.000000600 0.000001565 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000061 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.32D-11 DEPred=-6.05D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 6.63D-05 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 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.74264413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 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2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10080 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 0.00000 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0.00000 -3.14081 D30 1.23289 0.00000 0.00000 0.00001 0.00001 1.23290 D31 -2.93660 0.00000 0.00000 0.00001 0.00001 -2.93659 D32 -0.82672 0.00000 0.00000 0.00001 0.00001 -0.82671 D33 -2.93929 0.00000 0.00000 0.00001 0.00001 -2.93929 D34 -0.82560 0.00000 0.00000 0.00001 0.00001 -0.82559 D35 1.28428 0.00000 0.00000 0.00001 0.00001 1.28428 D36 -0.85596 0.00000 0.00000 0.00001 0.00001 -0.85595 D37 1.25773 -0.00000 0.00000 0.00001 0.00001 1.25774 D38 -2.91558 0.00000 0.00000 0.00001 0.00001 -2.91557 D39 -0.97090 -0.00000 0.00000 0.00001 0.00001 -0.97090 D40 1.15429 0.00000 0.00000 0.00001 0.00001 1.15430 D41 -3.06637 -0.00000 0.00000 0.00001 0.00001 -3.06637 D42 -3.07779 0.00000 0.00000 0.00001 0.00001 -3.07778 D43 -0.95259 0.00000 0.00000 0.00001 0.00001 -0.95259 D44 1.10993 -0.00000 0.00000 0.00001 0.00001 1.10993 D45 1.08002 0.00000 0.00000 0.00001 0.00001 1.08002 D46 -3.07797 0.00000 0.00000 0.00001 0.00001 -3.07796 D47 -1.01545 0.00000 0.00000 0.00001 0.00001 -1.01545 D48 0.07626 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-0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.205152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092293 6.695088 2 9 0 -1.721950 11.017695 3.033573 3 9 0 2.311699 9.208309 -0.085580 4 8 0 1.182240 8.320713 4.471588 5 7 0 1.081364 11.279533 4.988732 6 7 0 2.355786 11.068397 5.374949 7 7 0 2.181653 13.006249 4.224097 8 7 0 -0.474760 7.323539 6.509801 9 7 0 3.565048 4.010534 12.040689 10 6 0 2.971496 12.130640 4.894056 11 6 0 0.999538 12.431919 4.301592 12 6 0 0.044962 10.310209 5.235656 13 6 0 0.064279 9.133266 4.230941 14 6 0 -1.252574 8.310126 4.388822 15 6 0 -1.247063 7.079937 3.480811 16 6 0 -1.420925 7.886504 5.817128 17 6 0 -2.169435 7.369973 8.065335 18 6 0 -0.874232 7.027264 7.792961 19 6 0 2.814055 4.523569 11.322374 20 6 0 0.071306 6.388392 8.713534 21 6 0 -0.192515 6.308686 10.084397 22 6 0 0.700529 5.696783 10.942120 23 6 0 1.887077 5.154642 10.438774 24 6 0 2.164337 5.234285 9.071819 25 6 0 1.261835 5.845862 8.221745 26 6 0 0.183834 9.635116 2.804465 27 6 0 1.217028 9.191719 1.985636 28 6 0 1.306622 9.651831 0.684951 29 6 0 0.400643 10.547873 0.149018 30 6 0 -0.631534 11.001411 0.958252 31 6 0 -0.717790 10.539228 2.255863 32 1 0 4.028119 12.282184 5.038544 33 1 0 0.071133 12.800432 3.897937 34 1 0 1.026362 7.880748 5.322886 35 1 0 -2.084110 8.960728 4.117913 36 1 0 -2.727424 7.222470 8.973522 37 1 0 -1.096329 6.741581 10.489482 38 1 0 0.491501 5.641291 12.000483 39 1 0 3.081823 4.815532 8.684630 40 1 0 1.469336 5.902840 7.163644 41 1 0 1.944204 8.496039 2.372374 42 1 0 0.507757 10.883026 -0.871655 43 1 0 -1.364384 11.708315 0.598536 44 1 0 -0.909890 10.827878 5.198376 45 1 0 0.190825 9.913821 6.237839 46 1 0 -0.389441 6.452561 3.715211 47 1 0 -2.156651 6.498604 3.621111 48 1 0 -1.184025 7.378468 2.435933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832615 0.000000 3 F 8.625094 5.410482 0.000000 4 O 4.654748 4.216150 4.778209 0.000000 5 N 5.378394 3.427795 5.617146 3.005367 0.000000 6 N 6.183105 4.702398 5.768817 3.121384 1.348293 7 N 7.488875 4.539803 5.745832 4.797325 2.185601 8 N 2.551585 5.223642 7.403767 2.809684 4.514982 9 N 9.329649 12.576995 13.252704 9.030322 10.427710 10 C 7.350840 5.169960 5.811379 4.230303 2.075077 11 C 6.306597 3.318795 5.600063 4.118773 1.344191 12 C 3.965618 2.910616 5.887939 2.415636 1.440378 13 C 3.993351 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063976 5.790600 2.436244 3.824204 15 C 3.753800 3.991426 5.469360 2.902185 5.033091 16 C 1.732903 4.200375 7.107855 2.962344 4.296549 17 C 1.712921 6.230951 9.481426 5.005262 5.942881 18 C 2.538948 6.268488 8.773740 4.115046 5.456175 19 C 8.173505 11.465306 12.342632 8.000899 9.421267 20 C 3.976221 7.543751 9.507666 4.791884 6.230380 21 C 4.690739 8.615571 10.867720 6.118974 7.231728 22 C 6.061743 9.834919 11.684898 6.998917 8.170370 23 C 6.750404 10.111255 11.286033 6.791768 8.238107 24 C 6.282662 9.220167 9.983614 5.626072 7.374921 25 C 4.970310 7.909991 9.023298 4.493874 6.325324 26 C 5.199203 2.365593 3.614185 2.346011 2.877618 27 C 6.351654 3.615239 2.342758 2.634354 3.660049 28 C 7.500374 4.068644 1.341868 4.015714 4.606809 29 C 7.731746 3.612035 2.345549 4.925012 4.941816 30 C 6.820810 2.344404 3.601030 4.776970 4.388182 31 C 5.519003 1.357241 4.053578 3.666246 3.354636 32 H 8.264871 6.219496 6.217029 4.910572 3.113061 33 H 6.230773 2.672158 5.813079 4.650970 2.126861 34 H 4.165290 4.757585 5.715419 0.970864 3.415614 35 H 2.839518 2.353310 6.087182 3.347200 4.019380 36 H 2.444971 7.120232 10.554792 6.062922 6.844353 37 H 4.413351 8.617838 11.381183 6.625751 7.456111 38 H 6.757350 10.686934 12.732229 8.021264 9.016782 39 H 7.105367 9.668377 9.839013 5.800382 7.710046 40 H 4.910257 7.307772 8.011675 3.629834 5.812881 41 H 6.505547 4.498513 2.585328 2.240095 3.916332 42 H 8.755655 4.498949 2.583950 5.964112 5.901727 43 H 7.252853 2.556210 4.497958 5.741225 5.043744 44 H 3.699590 2.319881 6.397017 3.345311 2.052568 45 H 3.617275 3.891602 6.706823 2.576925 2.053898 46 H 4.227873 4.804234 5.416301 2.555833 5.204304 47 H 3.541584 4.577811 6.406887 3.897638 5.934004 48 H 4.647256 3.726998 4.682566 3.260511 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829477 6.676389 0.000000 9 N 9.783038 11.997325 7.608336 0.000000 10 C 1.318605 1.356241 6.131520 10.833411 0.000000 11 C 2.202430 1.316532 5.757195 11.721569 2.080961 12 C 2.436013 3.585712 3.288428 9.918941 3.463417 13 C 3.210061 4.413991 2.959540 9.974464 4.227988 14 C 4.647663 5.820191 2.465137 10.012345 5.717898 15 C 5.698780 6.886926 3.135375 10.288302 6.730758 16 C 4.958176 6.459729 1.300751 8.866555 6.177225 17 C 6.433827 8.090407 2.300817 7.744261 7.690912 18 C 5.710565 7.604175 1.376174 6.844784 7.016959 19 C 8.855317 11.078869 6.466606 1.158954 9.960702 20 C 6.186069 8.270711 2.455428 5.378699 7.481506 21 C 7.164328 9.210709 3.726570 4.819530 8.416992 22 C 7.911226 10.037622 4.865500 3.500824 9.117614 23 C 7.799647 10.017820 5.071411 2.586640 8.976882 24 C 6.909440 9.159921 4.230101 3.503391 8.103390 25 C 6.047796 8.252175 2.851323 4.822609 7.314020 26 C 3.657739 4.167874 4.416634 11.330330 4.285451 27 C 4.038086 4.526793 5.178834 11.552575 4.491584 28 C 5.010338 4.954125 6.520977 12.879344 5.160704 29 C 5.603918 5.081524 7.184861 13.934207 5.624040 30 C 5.332521 4.753855 6.661157 13.758782 5.454130 31 C 4.410849 4.285663 5.338138 12.518362 4.806609 32 H 2.093596 2.144069 6.857746 10.847335 1.077169 33 H 3.225082 2.145468 6.092307 12.480953 3.138945 34 H 3.454154 5.367755 1.993143 8.157963 4.693509 35 H 5.072976 5.879988 3.315347 10.917317 6.017466 36 H 7.319829 8.950317 3.339854 7.701899 8.556276 37 H 7.536370 9.447025 4.069751 5.620792 8.769147 38 H 8.765085 10.843034 5.823332 3.479609 9.937974 39 H 7.111922 9.369873 4.865107 3.484919 8.239626 40 H 5.537887 7.720541 2.495076 5.635460 6.796543 41 H 3.975158 4.881317 4.934010 10.780687 4.541424 42 H 6.516874 5.768596 8.253557 14.943455 6.392964 43 H 6.087962 5.234854 7.413551 14.645067 6.117982 44 H 3.279278 3.905401 3.766904 10.645116 4.105479 45 H 2.600900 4.193049 2.688221 8.939086 3.801601 46 H 5.621116 7.058351 2.928416 9.534940 6.702698 47 H 6.657405 7.844356 3.442935 10.479391 7.722571 48 H 5.897767 6.796855 4.135515 11.231564 6.774501 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862134 3.896597 2.549210 1.529013 0.000000 16 C 5.368080 2.891588 2.505241 1.499285 2.477732 17 C 7.059139 4.642804 4.775065 3.904006 4.685376 18 C 6.701564 4.261743 4.243115 3.657463 4.328557 19 C 10.729671 8.843145 8.893761 8.885360 9.193356 20 C 7.539965 5.241850 5.256237 4.914149 5.440379 21 C 8.506222 6.291175 6.504394 6.129361 6.731586 22 C 9.462984 7.367306 7.566647 7.320511 7.834370 23 C 9.560935 7.552860 7.595342 7.511085 7.870377 24 C 8.713080 6.706184 6.560975 6.562511 6.804664 25 C 7.668933 5.507077 5.307323 5.204435 5.503995 26 C 3.275495 2.526999 1.516899 2.515762 3.005637 27 C 3.988716 3.631444 2.524608 3.556887 3.573082 28 C 4.572011 4.768035 3.792937 4.697693 4.577420 29 C 4.599150 5.104594 4.333169 5.071152 5.083539 30 C 3.985558 4.385383 3.832051 4.404261 4.703205 31 C 3.273607 3.084381 2.547410 3.131199 3.707739 32 H 3.120547 4.448940 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707018 5.885211 34 H 4.664431 2.621647 1.920091 2.500078 3.033645 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928148 5.584971 5.825531 4.937372 5.690488 37 H 8.663866 6.452932 6.799742 6.301015 7.018452 38 H 10.278309 8.231712 8.528903 8.252385 8.813462 39 H 9.030851 7.163060 6.898097 7.032294 7.137683 40 H 7.144292 5.017059 4.583730 4.572030 4.725213 41 H 4.483907 3.885449 2.719273 3.784180 3.663081 42 H 5.422491 6.151548 5.412470 6.114835 6.040435 43 H 4.452455 5.044188 4.676144 5.091803 5.453729 44 H 2.650110 1.086790 2.180973 2.666811 4.136517 45 H 3.277786 1.087552 2.157062 2.841496 4.207092 46 H 6.166509 4.169162 2.767313 2.156224 1.088145 47 H 6.754910 4.688516 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803504 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717002 6.598900 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712546 3.018469 2.496352 3.709271 1.398292 22 C 5.963303 4.394559 3.763941 2.447043 2.416782 23 C 6.305994 5.195786 4.258153 1.427687 2.792062 24 C 5.520995 4.935155 3.752753 2.447906 2.416838 25 C 4.140483 3.757791 2.478376 3.711030 1.397696 26 C 3.835236 6.192374 5.727607 10.276222 6.743217 27 C 4.831430 7.193721 6.540891 10.560151 7.378072 28 C 6.074136 8.471122 7.884686 11.904880 8.754095 29 C 6.521386 8.909120 8.511748 12.921326 9.526841 30 C 5.825329 8.127921 7.909866 12.698406 9.050874 31 C 4.495993 6.775058 6.558797 11.439568 7.717101 32 H 7.044166 8.467641 7.696365 10.057663 7.993667 33 H 5.482356 7.202586 7.028115 11.452177 8.018993 34 H 2.496702 4.242055 3.231402 7.103545 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480044 1.076064 2.205935 6.596147 2.931922 37 H 4.821525 2.724504 2.720692 4.572132 2.154554 38 H 6.850710 5.055127 4.635665 2.665218 3.396874 39 H 6.158585 5.872342 4.619221 2.667327 3.396753 40 H 3.755214 4.025690 2.674449 4.583197 2.142991 41 H 4.854066 7.113357 6.283601 9.830547 6.939758 42 H 7.578838 9.968886 9.583964 13.944750 10.595664 43 H 6.468627 8.673084 8.597222 13.567631 9.808974 44 H 3.048883 4.665084 4.601935 9.545440 5.747010 45 H 2.623880 3.921955 3.447457 7.860576 4.309525 46 H 2.745580 4.788904 4.146486 8.476575 5.019925 47 H 2.700009 4.528859 4.396409 9.376466 5.559561 48 H 3.427347 5.715004 5.377459 10.154010 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397062 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012752 9.055322 9.014342 7.910085 6.698317 27 C 8.711408 9.628082 9.391619 8.171455 7.077133 28 C 10.088291 11.009962 10.756333 9.517875 8.443379 29 C 10.818240 11.836978 11.712195 10.533813 9.381870 30 C 10.271364 11.383808 11.419649 10.339565 9.106198 31 C 8.913998 10.045495 10.136032 9.105292 7.844638 32 H 8.885779 9.449474 9.195020 8.331499 7.694890 33 H 8.971320 10.023896 10.224398 9.401976 8.275212 34 H 5.160332 6.037521 5.860443 4.727923 3.549590 35 H 6.797823 8.060853 8.379135 7.515109 6.143222 36 H 2.914585 4.237211 5.264645 5.281275 4.286538 37 H 1.080912 2.127247 3.379594 3.861820 3.392032 38 H 2.141186 1.080233 2.150207 3.397220 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861400 3.385378 2.138019 1.079760 41 H 8.296107 9.100720 8.731266 7.454533 6.457879 42 H 11.893278 12.903471 12.753146 11.555312 10.422648 43 H 10.977742 12.140515 12.261847 11.232162 9.968886 44 H 6.694096 7.868429 8.214036 7.466104 6.219134 45 H 5.285827 6.338255 6.570762 5.815863 4.650940 46 H 6.373854 7.347615 7.216192 6.057989 4.837731 47 H 6.757808 7.899593 8.039807 7.069629 5.768704 48 H 7.786305 8.873265 8.855650 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174611 5.174308 5.768802 6.330394 6.324676 33 H 3.350762 4.241790 4.665126 4.386000 3.517381 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235575 8.262396 9.532876 9.935541 9.105915 37 H 8.310887 9.147141 10.505834 11.119981 10.450192 38 H 10.030555 10.650309 12.032876 12.827316 12.325702 39 H 8.136527 8.216143 9.515040 10.625683 10.571236 40 H 5.880887 6.139393 7.486979 8.480767 8.301563 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252793 45 H 3.444674 4.433481 5.669938 6.125340 5.452812 46 H 3.359578 3.615959 4.721698 5.487581 5.324609 47 H 3.997811 4.616205 5.527941 5.915384 5.449043 48 H 2.664454 3.042318 3.799663 4.217378 3.951519 31 32 33 34 35 31 C 0.000000 32 H 5.771036 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335169 5.210205 0.000000 35 H 2.797450 7.017049 4.408718 3.506188 0.000000 36 H 7.756704 9.312470 8.044075 5.277440 5.197339 37 H 9.075125 9.309724 9.028904 5.700634 6.818886 38 H 10.973140 10.250742 10.820409 7.063394 8.932376 39 H 9.408869 8.363032 9.784443 4.992173 8.045149 40 H 7.096896 7.194403 7.758646 2.738016 5.590540 41 H 3.357738 5.077997 4.935943 3.150641 4.414766 42 H 3.376615 7.020046 5.159079 6.903258 5.942121 43 H 2.128750 7.008714 3.760249 6.533407 4.522527 44 H 2.962872 5.150192 2.558226 3.528476 2.456103 45 H 4.131930 4.666077 3.717794 2.380892 3.252353 46 H 4.351823 7.433071 6.367181 2.574653 3.053682 47 H 4.501207 8.585469 6.689745 3.864962 2.512792 48 H 3.200032 7.614884 5.754179 3.670504 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278126 0.000000 38 H 4.692984 2.452543 0.000000 39 H 6.294772 4.942075 4.287951 0.000000 40 H 4.757087 4.283377 4.941617 2.468958 0.000000 41 H 8.186650 8.843664 10.146941 7.394923 5.468678 42 H 10.990613 12.198364 13.898489 11.608742 9.502259 43 H 9.597972 11.071183 13.048274 11.517991 9.210545 44 H 5.527578 6.687927 8.667943 8.014739 5.811969 45 H 4.821152 5.458602 7.180041 6.351158 4.310415 46 H 5.805925 6.817182 8.371377 6.278906 3.955873 47 H 5.431212 6.953980 8.829585 7.477537 5.104141 48 H 6.719114 8.079169 9.864370 7.988262 5.618635 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380076 6.439979 6.187659 4.649091 4.322116 47 H 4.729281 6.819617 6.074926 4.773341 4.901185 48 H 3.322472 5.107269 4.707030 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392642 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8679424119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8281137813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000064 0.000016 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2565 2453. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 0.000001362 -0.000000143 2 9 0.000001309 0.000001731 0.000000607 3 9 0.000000319 0.000000345 0.000000199 4 8 -0.000000062 -0.000000175 -0.000000104 5 7 0.000001317 -0.000000330 0.000000726 6 7 0.000001310 -0.000001036 0.000000648 7 7 0.000002349 -0.000000650 0.000001139 8 7 -0.000000608 0.000000096 -0.000000309 9 7 -0.000002385 -0.000003413 -0.000001103 10 6 0.000001935 -0.000001169 0.000000865 11 6 0.000002177 -0.000000122 0.000000917 12 6 0.000000955 0.000000314 0.000000507 13 6 0.000000196 0.000000387 0.000000170 14 6 -0.000000033 0.000001121 -0.000000042 15 6 -0.000000809 0.000001303 -0.000000415 16 6 -0.000000348 0.000000960 -0.000000039 17 6 -0.000000527 0.000000722 -0.000000316 18 6 -0.000000785 0.000000078 -0.000000382 19 6 -0.000002338 -0.000002547 -0.000001196 20 6 -0.000001143 -0.000000669 -0.000000641 21 6 -0.000001100 -0.000000919 -0.000000458 22 6 -0.000001454 -0.000001621 -0.000000767 23 6 -0.000001709 -0.000002143 -0.000000837 24 6 -0.000001783 -0.000001838 -0.000000660 25 6 -0.000001354 -0.000001227 -0.000000609 26 6 0.000000651 0.000000689 0.000000258 27 6 0.000000318 0.000000395 0.000000246 28 6 0.000000668 0.000000683 0.000000195 29 6 0.000001077 0.000001272 0.000000528 30 6 0.000001297 0.000001644 0.000000656 31 6 0.000001096 0.000001374 0.000000453 32 1 0.000002014 -0.000001857 0.000000943 33 1 0.000002308 0.000000511 0.000001077 34 1 -0.000000333 -0.000000376 -0.000000152 35 1 0.000000226 0.000001593 0.000000120 36 1 -0.000000743 0.000000754 -0.000000327 37 1 -0.000000986 -0.000000532 -0.000000427 38 1 -0.000001557 -0.000001725 -0.000000762 39 1 -0.000001999 -0.000002227 -0.000000927 40 1 -0.000001369 -0.000001014 -0.000000650 41 1 -0.000000012 -0.000000088 0.000000015 42 1 0.000001261 0.000001487 0.000000586 43 1 0.000001698 0.000002113 0.000000785 44 1 0.000001263 0.000000736 0.000000594 45 1 0.000000732 -0.000000155 0.000000332 46 1 -0.000001072 0.000000828 -0.000000503 47 1 -0.000001049 0.000001781 -0.000000505 48 1 -0.000000607 0.000001552 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000049 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= -4.55D-11 DEPred=-5.21D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 1.95D-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 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.38342140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59914 0.40086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 0.00000 1.89574 A38 1.89502 -0.00000 -0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 -0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 -0.00000 0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 -0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24596 A45 1.98973 0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 -0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 0.00000 2.09082 A55 2.10143 -0.00000 -0.00000 0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 0.00000 2.09660 A59 2.09269 0.00000 -0.00000 0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10080 -0.00000 -0.00000 0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 0.00000 -0.00000 0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 -0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 -0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 -0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 -0.00001 0.00000 -0.00001 3.13447 D3 0.00566 0.00000 -0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 -0.00000 0.00000 -0.00000 -3.11575 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 -0.00000 -0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 -0.00000 -0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 -0.00001 -0.00000 -0.00001 -1.37706 D15 2.76821 -0.00000 -0.00001 -0.00000 -0.00001 2.76820 D16 0.71943 -0.00000 -0.00001 -0.00000 -0.00001 0.71942 D17 1.67889 -0.00000 -0.00001 -0.00000 -0.00001 1.67889 D18 -0.45903 -0.00000 -0.00001 -0.00000 -0.00001 -0.45903 D19 -2.50781 -0.00000 -0.00001 -0.00000 -0.00001 -2.50781 D20 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D22 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 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D79 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D80 3.11711 0.00000 0.00000 0.00000 0.00000 3.11712 D81 -3.13692 -0.00000 -0.00000 0.00000 -0.00000 -3.13692 D82 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D83 0.00484 -0.00000 -0.00000 -0.00000 -0.00000 0.00484 D84 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D85 0.00533 0.00000 -0.00000 0.00000 -0.00000 0.00533 D86 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D87 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D88 0.01345 -0.00000 -0.00000 -0.00000 -0.00000 0.01345 D89 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00618 -0.00000 -0.00000 0.00000 -0.00000 0.00618 D92 -3.13305 -0.00000 -0.00000 -0.00000 -0.00000 -3.13306 D93 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 D95 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 0.00061 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13972 0.00000 0.00000 -0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 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 0.000025 0.000004 NO Predicted change in Energy=-1.914582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092297 6.695094 2 9 0 -1.721948 11.017702 3.033570 3 9 0 2.311689 9.208288 -0.085583 4 8 0 1.182238 8.320717 4.471591 5 7 0 1.081371 11.279535 4.988729 6 7 0 2.355790 11.068398 5.374955 7 7 0 2.181670 13.006242 4.224086 8 7 0 -0.474761 7.323548 6.509807 9 7 0 3.565053 4.010531 12.040683 10 6 0 2.971506 12.130635 4.894057 11 6 0 0.999554 12.431916 4.301579 12 6 0 0.044965 10.310217 5.235654 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252577 8.310134 4.388828 15 6 0 -1.247071 7.079943 3.480819 16 6 0 -1.420926 7.886513 5.817134 17 6 0 -2.169437 7.369974 8.065338 18 6 0 -0.874233 7.027267 7.792965 19 6 0 2.814058 4.523568 11.322370 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192536 6.308643 10.084393 22 6 0 0.700509 5.696740 10.942114 23 6 0 1.887079 5.154642 10.438772 24 6 0 2.164359 5.234328 9.071824 25 6 0 1.261855 5.845905 8.221751 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217022 9.191711 1.985635 28 6 0 1.306615 9.651817 0.684949 29 6 0 0.400639 10.547860 0.149013 30 6 0 -0.631535 11.001405 0.958248 31 6 0 -0.717790 10.539228 2.255860 32 1 0 4.028129 12.282176 5.038550 33 1 0 0.071152 12.800430 3.897916 34 1 0 1.026358 7.880753 5.322890 35 1 0 -2.084112 8.960737 4.117920 36 1 0 -2.727427 7.222470 8.973525 37 1 0 -1.096368 6.741502 10.489476 38 1 0 0.491466 5.641213 12.000471 39 1 0 3.081861 4.815608 8.684638 40 1 0 1.469372 5.902916 7.163656 41 1 0 1.944196 8.496031 2.372376 42 1 0 0.507751 10.883009 -0.871662 43 1 0 -1.364383 11.708310 0.598530 44 1 0 -0.909885 10.827890 5.198373 45 1 0 0.190825 9.913831 6.237838 46 1 0 -0.389448 6.452568 3.715215 47 1 0 -2.156658 6.498611 3.621124 48 1 0 -1.184038 7.378473 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378403 3.427798 5.617151 3.005364 0.000000 6 N 6.183110 4.702404 5.768832 3.121385 1.348293 7 N 7.488887 4.539807 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403764 2.809683 4.514982 9 N 9.329650 12.576999 13.252695 9.030320 10.427711 10 C 7.350848 5.169965 5.811393 4.230300 2.075077 11 C 6.306611 3.318797 5.600059 4.118766 1.344191 12 C 3.965627 2.910616 5.887941 2.415635 1.440378 13 C 3.993354 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753796 3.991426 5.469354 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712920 6.230960 9.481424 5.005263 5.942891 18 C 2.538949 6.268495 8.773737 4.115047 5.456181 19 C 8.173506 11.465310 12.342623 8.000897 9.421269 20 C 3.976222 7.543758 9.507661 4.791884 6.230385 21 C 4.690739 8.615593 10.867727 6.118987 7.231763 22 C 6.061743 9.834938 11.684903 6.998927 8.170401 23 C 6.750406 10.111260 11.286026 6.791766 8.238110 24 C 6.282664 9.220158 9.983595 5.626056 7.374894 25 C 4.970312 7.909981 9.023279 4.493856 6.325294 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606813 29 C 7.731749 3.612035 2.345548 4.925012 4.941821 30 C 6.820815 2.344404 3.601030 4.776970 4.388187 31 C 5.519008 1.357241 4.053578 3.666246 3.354640 32 H 8.264876 6.219503 6.217048 4.910571 3.113062 33 H 6.230790 2.672156 5.813067 4.650961 2.126861 34 H 4.165290 4.757585 5.715417 0.970864 3.415613 35 H 2.839518 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120241 10.554790 6.062923 6.844364 37 H 4.413351 8.617875 11.381201 6.625776 7.456172 38 H 6.757350 10.686962 12.732240 8.021281 9.016828 39 H 7.105368 9.668357 9.838983 5.800356 7.709997 40 H 4.910260 7.307747 8.011644 3.629796 5.812821 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901733 43 H 7.252859 2.556210 4.497958 5.741225 5.043749 44 H 3.699604 2.319880 6.397017 3.345311 2.052568 45 H 3.617281 3.891601 6.706825 2.576925 2.053897 46 H 4.227869 4.804233 5.416290 2.555832 5.204302 47 H 3.541575 4.577813 6.406882 3.897638 5.934004 48 H 4.647251 3.726996 4.682563 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676388 0.000000 9 N 9.783033 11.997322 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833405 0.000000 11 C 2.202429 1.316532 5.757195 11.721571 2.080961 12 C 2.436013 3.585712 3.288430 9.918946 3.463417 13 C 3.210064 4.413990 2.959540 9.974464 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886924 3.135375 10.288299 6.730760 16 C 4.958175 6.459731 1.300751 8.866554 6.177225 17 C 6.433831 8.090418 2.300817 7.744262 7.690918 18 C 5.710565 7.604181 1.376174 6.844784 7.016961 19 C 8.855312 11.078867 6.466605 1.158954 9.960696 20 C 6.186069 8.270715 2.455428 5.378699 7.481507 21 C 7.164359 9.210748 3.726573 4.819529 8.417027 22 C 7.911253 10.037656 4.865502 3.500823 9.117644 23 C 7.799644 10.017820 5.071411 2.586639 8.976878 24 C 6.909404 9.159886 4.230098 3.503391 8.103351 25 C 6.047758 8.252140 2.851319 4.822609 7.313980 26 C 3.657748 4.167874 4.416633 11.330328 4.285457 27 C 4.038098 4.526793 5.178831 11.552569 4.491593 28 C 5.010352 4.954128 6.520975 12.879338 5.160716 29 C 5.603931 5.081529 7.184860 13.934203 5.624054 30 C 5.332532 4.753861 6.661158 13.758780 5.454142 31 C 4.410858 4.285667 5.338139 12.518362 4.806617 32 H 2.093596 2.144069 6.857741 10.847323 1.077169 33 H 3.225082 2.145468 6.092309 12.480958 3.138945 34 H 3.454154 5.367751 1.993141 8.157962 4.693506 35 H 5.072978 5.879990 3.315347 10.917316 6.017468 36 H 7.319834 8.950331 3.339854 7.701904 8.556284 37 H 7.536428 9.447095 4.069758 5.620791 8.769211 38 H 8.765130 10.843090 5.823336 3.479609 9.938024 39 H 7.111860 9.369811 4.865102 3.484919 8.239558 40 H 5.537814 7.720471 2.495069 5.635459 6.796468 41 H 3.975169 4.881315 4.934006 10.780680 4.541431 42 H 6.516889 5.768602 8.253555 14.943450 6.392978 43 H 6.087973 5.234862 7.413553 14.645068 6.117994 44 H 3.279277 3.905402 3.766909 10.645124 4.105479 45 H 2.600898 4.193050 2.688222 8.939093 3.801600 46 H 5.621117 7.058346 2.928417 9.534937 6.702696 47 H 6.657406 7.844355 3.442933 10.479385 7.722572 48 H 5.897774 6.796855 4.135516 11.231563 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642813 4.775069 3.904006 4.685371 18 C 6.701573 4.261751 4.243118 3.657463 4.328555 19 C 10.729673 8.843150 8.893761 8.885359 9.193353 20 C 7.539972 5.241857 5.256239 4.914149 5.440376 21 C 8.506262 6.291206 6.504410 6.129365 6.731578 22 C 9.463018 7.367333 7.566660 7.320514 7.834363 23 C 9.560939 7.552866 7.595343 7.511085 7.870375 24 C 8.713053 6.706168 6.560963 6.562506 6.804667 25 C 7.668904 5.507058 5.307308 5.204430 5.503999 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988711 3.631445 2.524607 3.556885 3.573078 28 C 4.572007 4.768036 3.792937 4.697691 4.577416 29 C 4.599149 5.104596 4.333169 5.071151 5.083534 30 C 3.985558 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682256 4.707017 5.885206 34 H 4.664427 2.621648 1.920091 2.500077 3.033644 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584981 5.825535 4.937372 5.690482 37 H 8.663934 6.452984 6.799771 6.301024 7.018442 38 H 10.278362 8.231750 8.528923 8.252390 8.813452 39 H 9.030800 7.163027 6.898074 7.032286 7.137689 40 H 7.144232 5.017014 4.583698 4.572021 4.725224 41 H 4.483901 3.885449 2.719273 3.784178 3.663077 42 H 5.422491 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276221 6.743219 27 C 4.831428 7.193721 6.540890 10.560146 7.378070 28 C 6.074134 8.471121 7.884685 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921323 9.526841 30 C 5.825330 8.127925 7.909869 12.698406 9.050877 31 C 4.495995 6.775064 6.558801 11.439568 7.717104 32 H 7.044164 8.467645 7.696364 10.057652 7.993664 33 H 5.482360 7.202604 7.028127 11.452183 8.019004 34 H 2.496700 4.242055 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724499 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755210 4.025695 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283598 9.830540 6.939754 42 H 7.578837 9.968888 9.583964 13.944746 10.595663 43 H 6.468629 8.673090 8.597226 13.567632 9.808978 44 H 3.048889 4.665098 4.601946 9.545447 5.747020 45 H 2.623880 3.921964 3.447465 7.860582 4.309534 46 H 2.745581 4.788900 4.146485 8.476573 5.019923 47 H 2.700007 4.528850 4.396402 9.376460 5.559554 48 H 3.427346 5.714999 5.377457 10.154009 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012767 9.055335 9.014341 7.910071 6.698302 27 C 8.711419 9.628090 9.391615 8.171438 7.077116 28 C 10.088301 11.009970 10.756328 9.517858 8.443362 29 C 10.818253 11.836989 11.712192 10.533798 9.381854 30 C 10.271381 11.383821 11.419650 10.339552 9.106184 31 C 8.914016 10.045510 10.136033 9.105280 7.844625 32 H 8.885812 9.449502 9.195012 8.331453 7.694845 33 H 8.971362 10.023932 10.224405 9.401954 8.275188 34 H 5.160344 6.037530 5.860442 4.727909 3.549573 35 H 6.797828 8.060857 8.379135 7.515105 6.143217 36 H 2.914581 4.237210 5.264650 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296114 9.100725 8.731260 7.454515 6.457860 42 H 11.893291 12.903481 12.753143 11.555296 10.422632 43 H 10.977761 12.140530 12.261849 11.232150 9.968873 44 H 6.694130 7.868458 8.214045 7.466092 6.219119 45 H 5.285862 6.338284 6.570769 5.815846 4.650918 46 H 6.373846 7.347608 7.216190 6.057994 4.837738 47 H 6.757789 7.899576 8.039801 7.069635 5.768711 48 H 7.786300 8.873260 8.855649 7.735896 6.465816 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174320 5.768819 6.330411 6.324690 33 H 3.350753 4.241778 4.665114 4.385990 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235578 8.262396 9.532876 9.935544 9.105920 37 H 8.310914 9.147163 10.505856 11.120007 10.450222 38 H 10.030575 10.650324 12.032891 12.827334 12.325725 39 H 8.136502 8.216115 9.515012 10.625656 10.571211 40 H 5.880856 6.139360 7.486948 8.480737 8.301535 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359573 3.615950 4.721688 5.487573 5.324603 47 H 3.997810 4.616202 5.527937 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771046 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335167 5.210200 0.000000 35 H 2.797452 7.017051 4.408719 3.506187 0.000000 36 H 7.756710 9.312475 8.044096 5.277440 5.197339 37 H 9.075157 9.309787 9.028974 5.700655 6.818898 38 H 10.973163 10.250792 10.820464 7.063409 8.932383 39 H 9.408845 8.362956 9.784398 4.992150 8.045141 40 H 7.096867 7.194322 7.758593 2.737977 5.590530 41 H 3.357738 5.078008 4.935932 3.150639 4.414765 42 H 3.376615 7.020066 5.159069 6.903257 5.942121 43 H 2.128750 7.008729 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252350 46 H 4.351818 7.433070 6.367172 2.574652 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512794 48 H 3.200030 7.614891 5.754172 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843682 10.146952 7.394894 5.468644 42 H 10.990615 12.198390 13.898507 11.608715 9.502229 43 H 9.597978 11.071216 13.048299 11.517967 9.210518 44 H 5.527593 6.687982 8.667984 8.014712 5.811933 45 H 4.821162 5.458659 7.180083 6.351126 4.310367 46 H 5.805921 6.817171 8.371366 6.278916 3.955890 47 H 5.431201 6.953953 8.829561 7.477550 5.104163 48 H 6.719108 8.079163 9.864363 7.988267 5.618643 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649092 4.322116 47 H 4.729277 6.819614 6.074927 4.773343 4.901183 48 H 3.322472 5.107264 4.707025 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676900596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278614324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000032 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1342 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2554 455. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000332 0.000001455 -0.000000158 2 9 0.000001336 0.000001692 0.000000614 3 9 0.000000386 0.000000333 0.000000160 4 8 -0.000000122 -0.000000200 -0.000000024 5 7 0.000001593 -0.000000254 0.000000672 6 7 0.000001240 -0.000001008 0.000000586 7 7 0.000002350 -0.000000523 0.000001034 8 7 -0.000000781 0.000000184 -0.000000198 9 7 -0.000002433 -0.000003332 -0.000001150 10 6 0.000001947 -0.000001436 0.000001012 11 6 0.000001986 -0.000000168 0.000001048 12 6 0.000000966 0.000000229 0.000000464 13 6 0.000000338 0.000000488 0.000000138 14 6 -0.000000131 0.000001112 -0.000000057 15 6 -0.000000750 0.000001316 -0.000000371 16 6 -0.000000182 0.000000744 -0.000000081 17 6 -0.000000521 0.000000625 -0.000000253 18 6 -0.000000685 0.000000077 -0.000000552 19 6 -0.000001949 -0.000002900 -0.000000822 20 6 -0.000001182 -0.000000647 -0.000000564 21 6 -0.000001162 -0.000000866 -0.000000590 22 6 -0.000001592 -0.000001507 -0.000000658 23 6 -0.000001873 -0.000002012 -0.000000920 24 6 -0.000001749 -0.000001871 -0.000000945 25 6 -0.000001459 -0.000001176 -0.000000663 26 6 0.000000611 0.000000728 0.000000271 27 6 0.000000346 0.000000402 0.000000186 28 6 0.000000602 0.000000662 0.000000315 29 6 0.000001075 0.000001301 0.000000492 30 6 0.000001310 0.000001640 0.000000622 31 6 0.000001072 0.000001349 0.000000517 32 1 0.000002029 -0.000001825 0.000000935 33 1 0.000002280 0.000000543 0.000001064 34 1 -0.000000336 -0.000000325 -0.000000177 35 1 0.000000222 0.000001625 0.000000099 36 1 -0.000000727 0.000000753 -0.000000300 37 1 -0.000000949 -0.000000486 -0.000000436 38 1 -0.000001519 -0.000001711 -0.000000700 39 1 -0.000001964 -0.000002281 -0.000000912 40 1 -0.000001398 -0.000001042 -0.000000623 41 1 -0.000000017 -0.000000074 -0.000000015 42 1 0.000001261 0.000001492 0.000000583 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001228 0.000000715 0.000000573 45 1 0.000000731 -0.000000106 0.000000306 46 1 -0.000001107 0.000000830 -0.000000519 47 1 -0.000001077 0.000001774 -0.000000508 48 1 -0.000000608 0.000001563 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001114 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 0.000000033 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= -9.09D-12 DEPred=-1.91D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 7.82D-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= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.47917356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.936669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092294 6.695090 2 9 0 -1.721951 11.017696 3.033571 3 9 0 2.311698 9.208304 -0.085579 4 8 0 1.182240 8.320716 4.471590 5 7 0 1.081364 11.279535 4.988732 6 7 0 2.355784 11.068400 5.374955 7 7 0 2.181655 13.006249 4.224096 8 7 0 -0.474760 7.323540 6.509802 9 7 0 3.565049 4.010530 12.040687 10 6 0 2.971496 12.130642 4.894061 11 6 0 0.999540 12.431919 4.301589 12 6 0 0.044961 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252575 8.310128 4.388823 15 6 0 -1.247063 7.079938 3.480813 16 6 0 -1.420925 7.886506 5.817129 17 6 0 -2.169434 7.369974 8.065335 18 6 0 -0.874231 7.027265 7.792961 19 6 0 2.814055 4.523566 11.322372 20 6 0 0.071307 6.388391 8.713534 21 6 0 -0.192516 6.308683 10.084397 22 6 0 0.700528 5.696780 10.942119 23 6 0 1.887077 5.154641 10.438773 24 6 0 2.164338 5.234286 9.071818 25 6 0 1.261836 5.845864 8.221744 26 6 0 0.183834 9.635117 2.804465 27 6 0 1.217027 9.191717 1.985637 28 6 0 1.306621 9.651827 0.684951 29 6 0 0.400643 10.547869 0.149016 30 6 0 -0.631534 11.001408 0.958250 31 6 0 -0.717790 10.539228 2.255861 32 1 0 4.028118 12.282186 5.038552 33 1 0 0.071137 12.800431 3.897929 34 1 0 1.026361 7.880751 5.322888 35 1 0 -2.084111 8.960729 4.117914 36 1 0 -2.727423 7.222470 8.973523 37 1 0 -1.096330 6.741576 10.489481 38 1 0 0.491500 5.641285 12.000481 39 1 0 3.081824 4.815535 8.684629 40 1 0 1.469338 5.902844 7.163644 41 1 0 1.944203 8.496038 2.372376 42 1 0 0.507756 10.883021 -0.871657 43 1 0 -1.364384 11.708312 0.598533 44 1 0 -0.909891 10.827881 5.198375 45 1 0 0.190822 9.913825 6.237839 46 1 0 -0.389439 6.452563 3.715212 47 1 0 -2.156649 6.498604 3.621114 48 1 0 -1.184027 7.378469 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832617 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654748 4.216150 4.778208 0.000000 5 N 5.378395 3.427796 5.617149 3.005365 0.000000 6 N 6.183104 4.702401 5.768824 3.121384 1.348293 7 N 7.488877 4.539805 5.745834 4.797323 2.185601 8 N 2.551585 5.223644 7.403765 2.809683 4.514983 9 N 9.329649 12.576998 13.252700 9.030322 10.427712 10 C 7.350840 5.169962 5.811386 4.230302 2.075077 11 C 6.306600 3.318796 5.600062 4.118770 1.344191 12 C 3.965619 2.910616 5.887940 2.415635 1.440378 13 C 3.993351 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790599 2.436244 3.824204 15 C 3.753800 3.991427 5.469357 2.902186 5.033091 16 C 1.732903 4.200377 7.107854 2.962344 4.296549 17 C 1.712921 6.230953 9.481425 5.005261 5.942882 18 C 2.538948 6.268490 8.773738 4.115045 5.456176 19 C 8.173505 11.465308 12.342628 8.000899 9.421269 20 C 3.976221 7.543754 9.507663 4.791883 6.230381 21 C 4.690739 8.615575 10.867718 6.118973 7.231731 22 C 6.061743 9.834922 11.684896 6.998917 8.170373 23 C 6.750404 10.111257 11.286030 6.791767 8.238109 24 C 6.282662 9.220169 9.983610 5.626071 7.374921 25 C 4.970310 7.909992 9.023294 4.493872 6.325323 26 C 5.199203 2.365593 3.614185 2.346011 2.877620 27 C 6.351653 3.615239 2.342758 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606811 29 C 7.731747 3.612035 2.345549 4.925012 4.941818 30 C 6.820811 2.344404 3.601030 4.776970 4.388184 31 C 5.519004 1.357241 4.053578 3.666246 3.354638 32 H 8.264870 6.219499 6.217039 4.910572 3.113062 33 H 6.230777 2.672157 5.813074 4.650966 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415614 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444971 7.120235 10.554791 6.062921 6.844354 37 H 4.413351 8.617842 11.381182 6.625752 7.456115 38 H 6.757349 10.686938 12.732227 8.021264 9.016785 39 H 7.105367 9.668377 9.839008 5.800381 7.710045 40 H 4.910257 7.307772 8.011671 3.629832 5.812879 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901730 43 H 7.252855 2.556210 4.497958 5.741225 5.043747 44 H 3.699592 2.319881 6.397017 3.345311 2.052568 45 H 3.617274 3.891601 6.706824 2.576925 2.053897 46 H 4.227873 4.804234 5.416296 2.555832 5.204303 47 H 3.541583 4.577812 6.406885 3.897638 5.934004 48 H 4.647256 3.726998 4.682565 3.260513 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829476 6.676389 0.000000 9 N 9.783038 11.997326 7.608336 0.000000 10 C 1.318605 1.356241 6.131519 10.833411 0.000000 11 C 2.202429 1.316532 5.757195 11.721572 2.080961 12 C 2.436013 3.585712 3.288430 9.918945 3.463417 13 C 3.210062 4.413991 2.959540 9.974465 4.227989 14 C 4.647663 5.820191 2.465137 10.012345 5.717899 15 C 5.698781 6.886926 3.135374 10.288300 6.730759 16 C 4.958175 6.459730 1.300751 8.866554 6.177225 17 C 6.433825 8.090408 2.300817 7.744260 7.690911 18 C 5.710563 7.604176 1.376173 6.844784 7.016958 19 C 8.855316 11.078870 6.466605 1.158954 9.960701 20 C 6.186067 8.270711 2.455428 5.378699 7.481505 21 C 7.164327 9.210712 3.726570 4.819530 8.416993 22 C 7.911226 10.037625 4.865499 3.500824 9.117614 23 C 7.799647 10.017821 5.071411 2.586640 8.976881 24 C 6.909439 9.159920 4.230101 3.503391 8.103388 25 C 6.047794 8.252174 2.851323 4.822609 7.314018 26 C 3.657743 4.167874 4.416634 11.330330 4.285454 27 C 4.038092 4.526794 5.178832 11.552573 4.491589 28 C 5.010345 4.954127 6.520976 12.879342 5.160710 29 C 5.603924 5.081527 7.184861 13.934206 5.624047 30 C 5.332526 4.753858 6.661157 13.758782 5.454136 31 C 4.410853 4.285665 5.338139 12.518363 4.806613 32 H 2.093596 2.144069 6.857744 10.847332 1.077169 33 H 3.225082 2.145468 6.092308 12.480957 3.138945 34 H 3.454155 5.367754 1.993142 8.157963 4.693508 35 H 5.072977 5.879989 3.315347 10.917316 6.017467 36 H 7.319827 8.950319 3.339854 7.701900 8.556275 37 H 7.536370 9.447029 4.069752 5.620792 8.769149 38 H 8.765086 10.843039 5.823332 3.479609 9.937975 39 H 7.111920 9.369870 4.865106 3.484919 8.239622 40 H 5.537884 7.720537 2.495076 5.635460 6.796539 41 H 3.975163 4.881317 4.934007 10.780684 4.541428 42 H 6.516881 5.768600 8.253556 14.943453 6.392971 43 H 6.087967 5.234858 7.413552 14.645068 6.117987 44 H 3.279278 3.905401 3.766907 10.645121 4.105478 45 H 2.600899 4.193049 2.688222 8.939091 3.801600 46 H 5.621116 7.058349 2.928415 9.534938 6.702697 47 H 6.657406 7.844356 3.442933 10.479386 7.722572 48 H 5.897771 6.796856 4.135514 11.231563 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477732 17 C 7.059141 4.642805 4.775065 3.904006 4.685375 18 C 6.701566 4.261745 4.243115 3.657463 4.328556 19 C 10.729674 8.843148 8.893762 8.885359 9.193354 20 C 7.539967 5.241852 5.256237 4.914148 5.440377 21 C 8.506226 6.291178 6.504395 6.129361 6.731584 22 C 9.462988 7.367310 7.566648 7.320511 7.834368 23 C 9.560937 7.552863 7.595343 7.511085 7.870375 24 C 8.713080 6.706186 6.560975 6.562510 6.804662 25 C 7.668933 5.507079 5.307323 5.204434 5.503993 26 C 3.275493 2.526999 1.516899 2.515761 3.005636 27 C 3.988714 3.631445 2.524608 3.556886 3.573080 28 C 4.572010 4.768036 3.792937 4.697692 4.577418 29 C 4.599150 5.104595 4.333169 5.071152 5.083537 30 C 3.985558 4.385384 3.832051 4.404261 4.703204 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885209 34 H 4.664429 2.621648 1.920091 2.500078 3.033644 35 H 4.646698 2.757426 2.158268 1.090012 2.154976 36 H 7.928151 5.584972 5.825531 4.937372 5.690487 37 H 8.663872 6.452937 6.799744 6.301015 7.018450 38 H 10.278315 8.231716 8.528904 8.252385 8.813460 39 H 9.030850 7.163061 6.898096 7.032293 7.137681 40 H 7.144290 5.017059 4.583729 4.572029 4.725211 41 H 4.483905 3.885449 2.719273 3.784179 3.663079 42 H 5.422491 6.151549 5.412470 6.114835 6.040433 43 H 4.452456 5.044188 4.676144 5.091803 5.453728 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207091 46 H 6.166506 4.169161 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598900 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712546 3.018469 2.496352 3.709271 1.398292 22 C 5.963303 4.394559 3.763941 2.447043 2.416782 23 C 6.305993 5.195786 4.258153 1.427687 2.792062 24 C 5.520995 4.935155 3.752752 2.447906 2.416838 25 C 4.140483 3.757791 2.478376 3.711030 1.397696 26 C 3.835236 6.192374 5.727607 10.276222 6.743217 27 C 4.831429 7.193720 6.540889 10.560149 7.378070 28 C 6.074135 8.471121 7.884684 11.904878 8.754094 29 C 6.521385 8.909120 8.511748 12.921325 9.526840 30 C 5.825329 8.127922 7.909867 12.698407 9.050875 31 C 4.495994 6.775060 6.558798 11.439568 7.717101 32 H 7.044165 8.467639 7.696363 10.057660 7.993664 33 H 5.482357 7.202590 7.028118 11.452181 8.018997 34 H 2.496701 4.242054 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596147 2.931923 37 H 4.821525 2.724503 2.720693 4.572132 2.154554 38 H 6.850710 5.055127 4.635665 2.665218 3.396874 39 H 6.158585 5.872342 4.619220 2.667327 3.396753 40 H 3.755214 4.025690 2.674449 4.583197 2.142991 41 H 4.854064 7.113355 6.283598 9.830544 6.939755 42 H 7.578838 9.968886 9.583963 13.944749 10.595663 43 H 6.468628 8.673086 8.597223 13.567632 9.808975 44 H 3.048885 4.665087 4.601938 9.545444 5.747013 45 H 2.623880 3.921955 3.447459 7.860580 4.309528 46 H 2.745580 4.788904 4.146486 8.476573 5.019924 47 H 2.700008 4.528857 4.396406 9.376462 5.559557 48 H 3.427347 5.715003 5.377458 10.154009 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397062 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012752 9.055323 9.014341 7.910083 6.698316 27 C 8.711407 9.628081 9.391617 8.171452 7.077131 28 C 10.088290 11.009961 10.756330 9.517872 8.443377 29 C 10.818240 11.836978 11.712194 10.533811 9.381868 30 C 10.271366 11.383809 11.419650 10.339564 9.106197 31 C 8.914000 10.045497 10.136032 9.105292 7.844638 32 H 8.885777 9.449473 9.195017 8.331495 7.694886 33 H 8.971326 10.023902 10.224402 9.401977 8.275213 34 H 5.160332 6.037521 5.860443 4.727922 3.549589 35 H 6.797823 8.060853 8.379135 7.515109 6.143221 36 H 2.914585 4.237211 5.264645 5.281275 4.286538 37 H 1.080912 2.127247 3.379594 3.861820 3.392032 38 H 2.141186 1.080233 2.150207 3.397220 3.861881 39 H 3.861366 3.397562 2.149287 1.080301 2.142008 40 H 3.384858 3.861400 3.385378 2.138019 1.079760 41 H 8.296105 9.100718 8.731263 7.454530 6.457875 42 H 11.893278 12.903471 12.753144 11.555309 10.422645 43 H 10.977745 12.140517 12.261848 11.232161 9.968885 44 H 6.694101 7.868434 8.214040 7.466107 6.219136 45 H 5.285831 6.338259 6.570766 5.815866 4.650942 46 H 6.373853 7.347614 7.216190 6.057988 4.837730 47 H 6.757804 7.899588 8.039803 7.069626 5.768701 48 H 7.786303 8.873264 8.855649 7.735892 6.465812 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174314 5.768810 6.330402 6.324683 33 H 3.350758 4.241785 4.665121 4.385996 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235575 8.262395 9.532875 9.935542 9.105917 37 H 8.310888 9.147141 10.505834 11.119982 10.450195 38 H 10.030556 10.650309 12.032875 12.827316 12.325704 39 H 8.136525 8.216139 9.515036 10.625680 10.571234 40 H 5.880885 6.139389 7.486975 8.480764 8.301561 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359575 3.615955 4.721693 5.487577 5.324607 47 H 3.997811 4.616204 5.527939 5.915383 5.449043 48 H 2.664455 3.042318 3.799661 4.217377 3.951517 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335169 5.210203 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756706 9.312468 8.044081 5.277439 5.197339 37 H 9.075128 9.309724 9.028913 5.700634 6.818887 38 H 10.973142 10.250741 10.820417 7.063394 8.932376 39 H 9.408867 8.363028 9.784442 4.992172 8.045148 40 H 7.096894 7.194399 7.758644 2.738015 5.590539 41 H 3.357738 5.078003 4.935938 3.150640 4.414765 42 H 3.376615 7.020056 5.159075 6.903258 5.942121 43 H 2.128750 7.008721 3.760247 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528477 2.456104 45 H 4.131930 4.666076 3.717795 2.380893 3.252352 46 H 4.351821 7.433071 6.367177 2.574652 3.053682 47 H 4.501208 8.585470 6.689745 3.864960 2.512793 48 H 3.200031 7.614888 5.754176 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278125 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294772 4.942075 4.287951 0.000000 40 H 4.757088 4.283378 4.941617 2.468958 0.000000 41 H 8.186648 8.843663 10.146939 7.394919 5.468674 42 H 10.990614 12.198366 13.898489 11.608739 9.502255 43 H 9.597974 11.071186 13.048277 11.517990 9.210543 44 H 5.527582 6.687934 8.667948 8.014741 5.811970 45 H 4.821153 5.458607 7.180046 6.351161 4.310416 46 H 5.805925 6.817181 8.371375 6.278905 3.955872 47 H 5.431210 6.953976 8.829580 7.477534 5.104138 48 H 6.719113 8.079168 9.864368 7.988261 5.618634 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380071 6.439975 6.187657 4.649091 4.322115 47 H 4.729279 6.819616 6.074927 4.773342 4.901184 48 H 3.322472 5.107267 4.707028 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678587749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280301468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000028 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 1648. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 0.000001342 -0.000000066 2 9 0.000001304 0.000001719 0.000000621 3 9 0.000000339 0.000000340 0.000000194 4 8 -0.000000071 -0.000000194 -0.000000071 5 7 0.000001278 -0.000000393 0.000000727 6 7 0.000001386 -0.000001050 0.000000675 7 7 0.000002470 -0.000000811 0.000001224 8 7 -0.000000553 0.000000172 -0.000000488 9 7 -0.000002417 -0.000003365 -0.000001136 10 6 0.000001886 -0.000001010 0.000000764 11 6 0.000002237 -0.000000001 0.000000927 12 6 0.000000954 0.000000237 0.000000451 13 6 0.000000244 0.000000388 0.000000155 14 6 -0.000000088 0.000001110 -0.000000048 15 6 -0.000000785 0.000001347 -0.000000367 16 6 -0.000000384 0.000000941 -0.000000200 17 6 -0.000000756 0.000000747 -0.000000273 18 6 -0.000000902 0.000000069 -0.000000265 19 6 -0.000002300 -0.000002623 -0.000001163 20 6 -0.000001075 -0.000000719 -0.000000489 21 6 -0.000001176 -0.000000904 -0.000000446 22 6 -0.000001414 -0.000001635 -0.000000776 23 6 -0.000001697 -0.000002141 -0.000000762 24 6 -0.000001741 -0.000001869 -0.000000622 25 6 -0.000001359 -0.000001190 -0.000000688 26 6 0.000000578 0.000000751 0.000000294 27 6 0.000000358 0.000000394 0.000000179 28 6 0.000000623 0.000000704 0.000000200 29 6 0.000001083 0.000001275 0.000000527 30 6 0.000001325 0.000001630 0.000000631 31 6 0.000001098 0.000001365 0.000000452 32 1 0.000001937 -0.000001883 0.000000944 33 1 0.000002243 0.000000522 0.000001056 34 1 -0.000000337 -0.000000354 -0.000000145 35 1 0.000000243 0.000001599 0.000000122 36 1 -0.000000678 0.000000751 -0.000000369 37 1 -0.000000967 -0.000000527 -0.000000453 38 1 -0.000001561 -0.000001728 -0.000000747 39 1 -0.000001968 -0.000002235 -0.000000940 40 1 -0.000001375 -0.000001003 -0.000000687 41 1 0.000000006 -0.000000100 0.000000013 42 1 0.000001258 0.000001482 0.000000601 43 1 0.000001696 0.000002113 0.000000791 44 1 0.000001225 0.000000737 0.000000581 45 1 0.000000741 -0.000000145 0.000000383 46 1 -0.000001079 0.000000813 -0.000000515 47 1 -0.000001058 0.000001780 -0.000000509 48 1 -0.000000606 0.000001554 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003365 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000050 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=-6.94D-12 R=-7.60D+00 Trust test=-7.60D+00 RLast= 7.18D-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 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.49602348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.575650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092298 6.695098 2 9 0 -1.721945 11.017709 3.033568 3 9 0 2.311680 9.208271 -0.085585 4 8 0 1.182234 8.320718 4.471592 5 7 0 1.081378 11.279535 4.988727 6 7 0 2.355794 11.068396 5.374960 7 7 0 2.181687 13.006234 4.224079 8 7 0 -0.474763 7.323555 6.509811 9 7 0 3.565059 4.010534 12.040679 10 6 0 2.971517 12.130628 4.894059 11 6 0 0.999568 12.431912 4.301570 12 6 0 0.044967 10.310223 5.235653 13 6 0 0.064275 9.133274 4.230944 14 6 0 -1.252581 8.310141 4.388833 15 6 0 -1.247079 7.079950 3.480824 16 6 0 -1.420928 7.886521 5.817139 17 6 0 -2.169440 7.369973 8.065341 18 6 0 -0.874235 7.027270 7.792968 19 6 0 2.814063 4.523571 11.322367 20 6 0 0.071304 6.388394 8.713538 21 6 0 -0.192554 6.308606 10.084390 22 6 0 0.700493 5.696703 10.942108 23 6 0 1.887082 5.154644 10.438771 24 6 0 2.164379 5.234367 9.071829 25 6 0 1.261873 5.845943 8.221757 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217017 9.191704 1.985635 28 6 0 1.306609 9.651806 0.684946 29 6 0 0.400635 10.547850 0.149009 30 6 0 -0.631536 11.001401 0.958244 31 6 0 -0.717790 10.539229 2.255858 32 1 0 4.028139 12.282166 5.038556 33 1 0 0.071170 12.800427 3.897900 34 1 0 1.026354 7.880756 5.322892 35 1 0 -2.084115 8.960746 4.117926 36 1 0 -2.727431 7.222468 8.973527 37 1 0 -1.096403 6.741433 10.489470 38 1 0 0.491435 5.641147 12.000461 39 1 0 3.081896 4.815677 8.684646 40 1 0 1.469404 5.902983 7.163666 41 1 0 1.944189 8.496023 2.372376 42 1 0 0.507747 10.882995 -0.871667 43 1 0 -1.364382 11.708308 0.598526 44 1 0 -0.909881 10.827899 5.198370 45 1 0 0.190824 9.913838 6.237838 46 1 0 -0.389455 6.452574 3.715217 47 1 0 -2.156666 6.498618 3.621134 48 1 0 -1.184051 7.378478 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654750 4.216151 4.778207 0.000000 5 N 5.378412 3.427801 5.617154 3.005361 0.000000 6 N 6.183114 4.702409 5.768845 3.121385 1.348293 7 N 7.488898 4.539812 5.745836 4.797314 2.185601 8 N 2.551584 5.223648 7.403761 2.809682 4.514981 9 N 9.329651 12.577001 13.252687 9.030317 10.427707 10 C 7.350855 5.169971 5.811404 4.230298 2.075077 11 C 6.306624 3.318800 5.600056 4.118761 1.344191 12 C 3.965635 2.910617 5.887942 2.415635 1.440378 13 C 3.993357 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753791 3.991426 5.469350 2.902188 5.033091 16 C 1.732902 4.200383 7.107851 2.962343 4.296551 17 C 1.712920 6.230968 9.481422 5.005264 5.942899 18 C 2.538949 6.268501 8.773735 4.115047 5.456185 19 C 8.173508 11.465312 12.342616 8.000894 9.421266 20 C 3.976222 7.543763 9.507658 4.791884 6.230388 21 C 4.690740 8.615612 10.867734 6.118998 7.231792 22 C 6.061744 9.834954 11.684907 6.998936 8.170425 23 C 6.750407 10.111263 11.286020 6.791764 8.238109 24 C 6.282666 9.220149 9.983579 5.626042 7.374868 25 C 4.970313 7.909971 9.023264 4.493840 6.325266 26 C 5.199209 2.365593 3.614185 2.346011 2.877623 27 C 6.351655 3.615239 2.342758 2.634352 3.660054 28 C 7.500376 4.068644 1.341868 4.015713 4.606816 29 C 7.731751 3.612035 2.345548 4.925011 4.941826 30 C 6.820820 2.344404 3.601030 4.776969 4.388191 31 C 5.519014 1.357241 4.053578 3.666246 3.354643 32 H 8.264882 6.219510 6.217064 4.910569 3.113062 33 H 6.230807 2.672156 5.813056 4.650955 2.126861 34 H 4.165290 4.757586 5.715416 0.970864 3.415611 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120250 10.554788 6.062924 6.844374 37 H 4.413352 8.617906 11.381217 6.625797 7.456224 38 H 6.757350 10.686985 12.732250 8.021295 9.016867 39 H 7.105370 9.668338 9.838956 5.800332 7.709951 40 H 4.910262 7.307725 8.011617 3.629762 5.812765 41 H 6.505544 4.498513 2.585328 2.240093 3.916335 42 H 8.755660 4.498949 2.583950 5.964110 5.901738 43 H 7.252866 2.556210 4.497958 5.741225 5.043754 44 H 3.699617 2.319880 6.397017 3.345311 2.052568 45 H 3.617287 3.891601 6.706827 2.576926 2.053897 46 H 4.227866 4.804231 5.416281 2.555832 5.204300 47 H 3.541566 4.577816 6.406879 3.897638 5.934005 48 H 4.647246 3.726994 4.682561 3.260519 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676386 0.000000 9 N 9.783023 11.997315 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833393 0.000000 11 C 2.202429 1.316532 5.757195 11.721569 2.080961 12 C 2.436013 3.585712 3.288432 9.918947 3.463417 13 C 3.210067 4.413989 2.959540 9.974463 4.227991 14 C 4.647665 5.820191 2.465137 10.012344 5.717900 15 C 5.698785 6.886923 3.135376 10.288300 6.730761 16 C 4.958174 6.459732 1.300751 8.866554 6.177224 17 C 6.433834 8.090428 2.300817 7.744264 7.690924 18 C 5.710565 7.604186 1.376174 6.844785 7.016962 19 C 8.855303 11.078861 6.466605 1.158954 9.960686 20 C 6.186066 8.270717 2.455428 5.378700 7.481504 21 C 7.164384 9.210780 3.726577 4.819529 8.417055 22 C 7.911273 10.037683 4.865504 3.500823 9.117666 23 C 7.799636 10.017816 5.071412 2.586639 8.976869 24 C 6.909368 9.159852 4.230096 3.503390 8.103311 25 C 6.047721 8.252106 2.851316 4.822609 7.313940 26 C 3.657755 4.167875 4.416633 11.330326 4.285463 27 C 4.038108 4.526793 5.178829 11.552565 4.491601 28 C 5.010364 4.954131 6.520973 12.879333 5.160727 29 C 5.603943 5.081535 7.184859 13.934199 5.624066 30 C 5.332542 4.753867 6.661158 13.758779 5.454152 31 C 4.410866 4.285671 5.338140 12.518362 4.806625 32 H 2.093596 2.144069 6.857736 10.847307 1.077169 33 H 3.225081 2.145468 6.092311 12.480959 3.138945 34 H 3.454153 5.367747 1.993139 8.157960 4.693503 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319837 8.950343 3.339854 7.701908 8.556290 37 H 7.536477 9.447154 4.069765 5.620790 8.769266 38 H 8.765166 10.843135 5.823339 3.479609 9.938065 39 H 7.111802 9.369751 4.865098 3.484919 8.239493 40 H 5.537747 7.720407 2.495063 5.635458 6.796398 41 H 3.975177 4.881313 4.934002 10.780673 4.541437 42 H 6.516901 5.768609 8.253554 14.943445 6.392992 43 H 6.087982 5.234870 7.413554 14.645067 6.118005 44 H 3.279277 3.905403 3.766913 10.645128 4.105479 45 H 2.600895 4.193050 2.688223 8.939095 3.801599 46 H 5.621117 7.058341 2.928420 9.534939 6.702694 47 H 6.657408 7.844356 3.442932 10.479382 7.722573 48 H 5.897780 6.796856 4.135517 11.231565 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059165 4.642822 4.775072 3.904006 4.685367 18 C 6.701579 4.261757 4.243120 3.657464 4.328553 19 C 10.729672 8.843151 8.893761 8.885359 9.193354 20 C 7.539977 5.241862 5.256240 4.914149 5.440375 21 C 8.506294 6.291232 6.504424 6.129369 6.731573 22 C 9.463046 7.367354 7.566671 7.320517 7.834359 23 C 9.560939 7.552868 7.595343 7.511085 7.870375 24 C 8.713025 6.706151 6.560951 6.562503 6.804672 25 C 7.668876 5.507039 5.307295 5.204427 5.504004 26 C 3.275489 2.527000 1.516899 2.515761 3.005634 27 C 3.988707 3.631446 2.524607 3.556884 3.573075 28 C 4.572005 4.768038 3.792937 4.697690 4.577412 29 C 4.599149 5.104597 4.333169 5.071150 5.083531 30 C 3.985560 4.385386 3.832051 4.404261 4.703199 31 C 3.273607 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448941 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682252 4.707016 5.885202 34 H 4.664423 2.621648 1.920090 2.500076 3.033645 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928178 5.584990 5.825538 4.937371 5.690478 37 H 8.663992 6.453029 6.799796 6.301033 7.018434 38 H 10.278406 8.231782 8.528940 8.252395 8.813445 39 H 9.030752 7.162997 6.898053 7.032281 7.137697 40 H 7.144177 5.016973 4.583670 4.572014 4.725236 41 H 4.483896 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040426 43 H 4.452460 5.044190 4.676144 5.091804 5.453724 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841493 4.207091 46 H 6.166497 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935161 3.752753 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835236 6.192380 5.727611 10.276219 6.743220 27 C 4.831427 7.193721 6.540889 10.560142 7.378068 28 C 6.074133 8.471122 7.884684 11.904870 8.754092 29 C 6.521385 8.909124 8.511750 12.921319 9.526840 30 C 5.825331 8.127930 7.909872 12.698405 9.050879 31 C 4.495997 6.775069 6.558805 11.439568 7.717107 32 H 7.044163 8.467647 7.696362 10.057637 7.993659 33 H 5.482364 7.202620 7.028136 11.452185 8.019011 34 H 2.496699 4.242055 3.231401 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821537 2.724495 2.720696 4.572130 2.154555 38 H 6.850716 5.055123 4.635666 2.665218 3.396874 39 H 6.158579 5.872350 4.619221 2.667327 3.396753 40 H 3.755206 4.025701 2.674451 4.583195 2.142991 41 H 4.854060 7.113352 6.283595 9.830534 6.939750 42 H 7.578837 9.968890 9.583965 13.944742 10.595663 43 H 6.468631 8.673096 8.597230 13.567632 9.808981 44 H 3.048894 4.665112 4.601956 9.545452 5.747029 45 H 2.623880 3.921972 3.447471 7.860585 4.309540 46 H 2.745581 4.788898 4.146485 8.476574 5.019924 47 H 2.700005 4.528841 4.396397 9.376458 5.559549 48 H 3.427346 5.714996 5.377457 10.154011 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012780 9.055345 9.014340 7.910058 6.698288 27 C 8.711428 9.628097 9.391611 8.171423 7.077101 28 C 10.088310 11.009976 10.756324 9.517843 8.443347 29 C 10.818264 11.836998 11.712190 10.533784 9.381840 30 C 10.271395 11.383833 11.419650 10.339540 9.106172 31 C 8.914031 10.045523 10.136034 9.105269 7.844613 32 H 8.885837 9.449522 9.194999 8.331408 7.694801 33 H 8.971396 10.023962 10.224409 9.401932 8.275166 34 H 5.160354 6.037538 5.860440 4.727896 3.549557 35 H 6.797833 8.060861 8.379135 7.515102 6.143213 36 H 2.914578 4.237209 5.264653 5.281289 4.286552 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296121 9.100730 8.731254 7.454499 6.457843 42 H 11.893302 12.903490 12.753140 11.555282 10.422618 43 H 10.977777 12.140544 12.261850 11.232138 9.968861 44 H 6.694159 7.868482 8.214051 7.466081 6.219106 45 H 5.285891 6.338308 6.570773 5.815829 4.650898 46 H 6.373842 7.347604 7.216192 6.058002 4.837747 47 H 6.757775 7.899563 8.039798 7.069642 5.768720 48 H 7.786297 8.873258 8.855651 7.735901 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768833 6.330427 6.324704 33 H 3.350745 4.241769 4.665104 4.385981 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235581 8.262396 9.532876 9.935546 9.105925 37 H 8.310939 9.147183 10.505876 11.120030 10.450249 38 H 10.030591 10.650337 12.032904 12.827350 12.325744 39 H 8.136480 8.216090 9.514987 10.625632 10.571189 40 H 5.880829 6.139332 7.486921 8.480711 8.301511 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359568 3.615943 4.721680 5.487565 5.324597 47 H 3.997810 4.616200 5.527935 5.915380 5.449042 48 H 2.664454 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335164 5.210196 0.000000 35 H 2.797454 7.017054 4.408721 3.506186 0.000000 36 H 7.756715 9.312479 8.044115 5.277441 5.197338 37 H 9.075184 9.309840 9.029033 5.700674 6.818908 38 H 10.973182 10.250831 10.820510 7.063422 8.932389 39 H 9.408824 8.362882 9.784357 4.992129 8.045135 40 H 7.096843 7.194247 7.758546 2.737943 5.590523 41 H 3.357738 5.078016 4.935922 3.150638 4.414764 42 H 3.376615 7.020084 5.159061 6.903256 5.942123 43 H 2.128750 7.008743 3.760240 6.533407 4.522531 44 H 2.962871 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380895 3.252347 46 H 4.351814 7.433069 6.367165 2.574653 3.053682 47 H 4.501208 8.585472 6.689742 3.864958 2.512795 48 H 3.200027 7.614898 5.754166 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278099 0.000000 38 H 4.692975 2.452540 0.000000 39 H 6.294789 4.942074 4.287950 0.000000 40 H 4.757107 4.283379 4.941616 2.468956 0.000000 41 H 8.186646 8.843698 10.146962 7.394868 5.468614 42 H 10.990617 12.198412 13.898522 11.608690 9.502204 43 H 9.597984 11.071244 13.048320 11.517946 9.210495 44 H 5.527606 6.688030 8.668018 8.014687 5.811901 45 H 4.821170 5.458707 7.180118 6.351095 4.310323 46 H 5.805919 6.817163 8.371359 6.278928 3.955908 47 H 5.431192 6.953931 8.829543 7.477565 5.104185 48 H 6.719104 8.079158 9.864359 7.988274 5.618654 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182253 6.118875 1.768489 0.000000 46 H 3.380059 6.439962 6.187648 4.649092 4.322116 47 H 4.729274 6.819612 6.074927 4.773345 4.901181 48 H 3.322474 5.107260 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674479417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276193192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000053 -0.000010 0.000017 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3448 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3055 761. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000170 0.000001447 -0.000000126 2 9 0.000001350 0.000001661 0.000000629 3 9 0.000000422 0.000000324 0.000000145 4 8 -0.000000129 -0.000000212 -0.000000051 5 7 0.000001524 -0.000000132 0.000000590 6 7 0.000001482 -0.000001126 0.000000693 7 7 0.000002253 -0.000000711 0.000001099 8 7 -0.000000641 0.000000210 -0.000000256 9 7 -0.000002387 -0.000003329 -0.000001109 10 6 0.000001893 -0.000001351 0.000000946 11 6 0.000002029 0.000000055 0.000000981 12 6 0.000000895 0.000000076 0.000000414 13 6 0.000000427 0.000000528 0.000000143 14 6 -0.000000161 0.000001084 -0.000000033 15 6 -0.000000729 0.000001346 -0.000000336 16 6 -0.000000396 0.000000757 -0.000000217 17 6 -0.000000595 0.000000631 -0.000000352 18 6 -0.000000827 0.000000040 -0.000000332 19 6 -0.000002073 -0.000002881 -0.000000940 20 6 -0.000001158 -0.000000638 -0.000000526 21 6 -0.000001194 -0.000000879 -0.000000553 22 6 -0.000001454 -0.000001561 -0.000000685 23 6 -0.000001887 -0.000001985 -0.000000875 24 6 -0.000001738 -0.000001907 -0.000000842 25 6 -0.000001395 -0.000001200 -0.000000663 26 6 0.000000567 0.000000775 0.000000290 27 6 0.000000396 0.000000396 0.000000110 28 6 0.000000548 0.000000664 0.000000382 29 6 0.000001071 0.000001313 0.000000485 30 6 0.000001338 0.000001630 0.000000589 31 6 0.000001035 0.000001365 0.000000542 32 1 0.000002014 -0.000001847 0.000000953 33 1 0.000002278 0.000000514 0.000001081 34 1 -0.000000350 -0.000000315 -0.000000138 35 1 0.000000238 0.000001643 0.000000089 36 1 -0.000000679 0.000000738 -0.000000297 37 1 -0.000000956 -0.000000463 -0.000000461 38 1 -0.000001526 -0.000001706 -0.000000734 39 1 -0.000001992 -0.000002256 -0.000000911 40 1 -0.000001410 -0.000001026 -0.000000672 41 1 -0.000000015 -0.000000074 -0.000000024 42 1 0.000001257 0.000001491 0.000000588 43 1 0.000001699 0.000002109 0.000000802 44 1 0.000001201 0.000000723 0.000000556 45 1 0.000000748 -0.000000082 0.000000350 46 1 -0.000001112 0.000000816 -0.000000527 47 1 -0.000001089 0.000001774 -0.000000511 48 1 -0.000000603 0.000001571 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001114 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 0.000000030 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -5.05D-11 DEPred=-2.58D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.58091945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71941 0.00000 0.00000 0.00001 0.00001 0.71942 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 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-0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.124551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092289 6.695090 2 9 0 -1.721947 11.017703 3.033573 3 9 0 2.311687 9.208291 -0.085584 4 8 0 1.182237 8.320713 4.471588 5 7 0 1.081373 11.279531 4.988730 6 7 0 2.355793 11.068391 5.374952 7 7 0 2.181671 13.006240 4.224091 8 7 0 -0.474762 7.323546 6.509806 9 7 0 3.565055 4.010543 12.040688 10 6 0 2.971509 12.130630 4.894057 11 6 0 0.999555 12.431915 4.301585 12 6 0 0.044966 10.310213 5.235655 13 6 0 0.064277 9.133268 4.230942 14 6 0 -1.252578 8.310133 4.388827 15 6 0 -1.247074 7.079944 3.480815 16 6 0 -1.420927 7.886510 5.817132 17 6 0 -2.169440 7.369967 8.065335 18 6 0 -0.874234 7.027264 7.792963 19 6 0 2.814060 4.523576 11.322373 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192535 6.308648 10.084393 22 6 0 0.700511 5.696747 10.942115 23 6 0 1.887080 5.154648 10.438774 24 6 0 2.164358 5.234328 9.071826 25 6 0 1.261854 5.845903 8.221751 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191711 1.985634 28 6 0 1.306615 9.651820 0.684948 29 6 0 0.400639 10.547864 0.149014 30 6 0 -0.631534 11.001409 0.958250 31 6 0 -0.717789 10.539230 2.255862 32 1 0 4.028132 12.282170 5.038548 33 1 0 0.071152 12.800431 3.897925 34 1 0 1.026358 7.880750 5.322888 35 1 0 -2.084113 8.960737 4.117920 36 1 0 -2.727430 7.222461 8.973521 37 1 0 -1.096366 6.741509 10.489475 38 1 0 0.491469 5.641225 12.000473 39 1 0 3.081860 4.815607 8.684640 40 1 0 1.469370 5.902910 7.163655 41 1 0 1.944195 8.496030 2.372373 42 1 0 0.507751 10.883015 -0.871660 43 1 0 -1.364382 11.708315 0.598534 44 1 0 -0.909883 10.827886 5.198375 45 1 0 0.190827 9.913826 6.237838 46 1 0 -0.389451 6.452567 3.715209 47 1 0 -2.156661 6.498612 3.621120 48 1 0 -1.184041 7.378476 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378407 3.427797 5.617150 3.005365 0.000000 6 N 6.183115 4.702402 5.768828 3.121384 1.348293 7 N 7.488891 4.539806 5.745835 4.797321 2.185601 8 N 2.551585 5.223644 7.403764 2.809682 4.514980 9 N 9.329650 12.576995 13.252698 9.030319 10.427703 10 C 7.350852 5.169964 5.811390 4.230301 2.075077 11 C 6.306614 3.318797 5.600062 4.118769 1.344191 12 C 3.965630 2.910616 5.887940 2.415635 1.440378 13 C 3.993355 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753793 3.991426 5.469355 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296551 17 C 1.712920 6.230959 9.481425 5.005264 5.942893 18 C 2.538949 6.268493 8.773738 4.115047 5.456180 19 C 8.173506 11.465306 12.342626 8.000897 9.421261 20 C 3.976222 7.543755 9.507663 4.791884 6.230381 21 C 4.690739 8.615588 10.867727 6.118985 7.231757 22 C 6.061743 9.834933 11.684904 6.998926 8.170393 23 C 6.750405 10.111256 11.286028 6.791766 8.238103 24 C 6.282664 9.220157 9.983599 5.626057 7.374890 25 C 4.970312 7.909980 9.023283 4.493857 6.325292 26 C 5.199207 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606812 29 C 7.731749 3.612035 2.345549 4.925012 4.941820 30 C 6.820815 2.344404 3.601030 4.776970 4.388185 31 C 5.519009 1.357241 4.053578 3.666246 3.354639 32 H 8.264881 6.219501 6.217044 4.910571 3.113062 33 H 6.230792 2.672157 5.813072 4.650964 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415612 35 H 2.839518 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120241 10.554791 6.062924 6.844367 37 H 4.413351 8.617868 11.381200 6.625773 7.456164 38 H 6.757349 10.686955 12.732240 8.021279 9.016819 39 H 7.105368 9.668356 9.838988 5.800357 7.709994 40 H 4.910260 7.307748 8.011648 3.629799 5.812821 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901732 43 H 7.252860 2.556210 4.497958 5.741225 5.043748 44 H 3.699607 2.319880 6.397017 3.345311 2.052568 45 H 3.617286 3.891601 6.706825 2.576925 2.053897 46 H 4.227868 4.804232 5.416290 2.555832 5.204302 47 H 3.541571 4.577813 6.406883 3.897638 5.934005 48 H 4.647249 3.726995 4.682564 3.260516 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829472 6.676386 0.000000 9 N 9.783025 11.997312 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833396 0.000000 11 C 2.202430 1.316531 5.757193 11.721562 2.080961 12 C 2.436013 3.585712 3.288427 9.918939 3.463417 13 C 3.210063 4.413991 2.959540 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698782 6.886925 3.135378 10.288306 6.730759 16 C 4.958176 6.459732 1.300751 8.866555 6.177226 17 C 6.433835 8.090420 2.300817 7.744262 7.690921 18 C 5.710565 7.604180 1.376174 6.844784 7.016961 19 C 8.855305 11.078858 6.466606 1.158954 9.960688 20 C 6.186066 8.270711 2.455428 5.378699 7.481504 21 C 7.164354 9.210740 3.726573 4.819529 8.417021 22 C 7.911246 10.037647 4.865502 3.500823 9.117636 23 C 7.799638 10.017813 5.071412 2.586639 8.976871 24 C 6.909400 9.159882 4.230099 3.503391 8.103347 25 C 6.047756 8.252138 2.851320 4.822609 7.313978 26 C 3.657745 4.167875 4.416633 11.330327 4.285455 27 C 4.038094 4.526794 5.178832 11.552570 4.491591 28 C 5.010348 4.954129 6.520975 12.879339 5.160714 29 C 5.603928 5.081529 7.184860 13.934203 5.624051 30 C 5.332529 4.753861 6.661157 13.758779 5.454139 31 C 4.410855 4.285666 5.338138 12.518360 4.806615 32 H 2.093596 2.144069 6.857740 10.847314 1.077169 33 H 3.225082 2.145468 6.092307 12.480948 3.138945 34 H 3.454152 5.367751 1.993141 8.157961 4.693505 35 H 5.072977 5.879989 3.315347 10.917316 6.017468 36 H 7.319838 8.950333 3.339854 7.701903 8.556288 37 H 7.536422 9.447085 4.069757 5.620791 8.769204 38 H 8.765122 10.843078 5.823335 3.479608 9.938015 39 H 7.111858 9.369808 4.865103 3.484919 8.239555 40 H 5.537815 7.720473 2.495070 5.635459 6.796469 41 H 3.975166 4.881317 4.934007 10.780682 4.541430 42 H 6.516885 5.768602 8.253555 14.943450 6.392975 43 H 6.087970 5.234861 7.413552 14.645065 6.117991 44 H 3.279278 3.905402 3.766906 10.645116 4.105479 45 H 2.600898 4.193049 2.688219 8.939085 3.801600 46 H 5.621116 7.058347 2.928421 9.534946 6.702696 47 H 6.657406 7.844356 3.442936 10.479392 7.722572 48 H 5.897773 6.796856 4.135518 11.231569 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059154 4.642815 4.775069 3.904006 4.685371 18 C 6.701571 4.261749 4.243118 3.657464 4.328557 19 C 10.729665 8.843143 8.893759 8.885360 9.193359 20 C 7.539968 5.241853 5.256238 4.914149 5.440380 21 C 8.506253 6.291200 6.504408 6.129365 6.731582 22 C 9.463009 7.367326 7.566657 7.320514 7.834368 23 C 9.560931 7.552860 7.595341 7.511086 7.870380 24 C 8.713049 6.706164 6.560963 6.562508 6.804672 25 C 7.668902 5.507055 5.307308 5.204432 5.504004 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988713 3.631445 2.524608 3.556886 3.573079 28 C 4.572010 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126397 6.639662 7.570831 33 H 1.077347 2.826905 3.682258 4.707018 5.885208 34 H 4.664427 2.621647 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928165 5.584983 5.825536 4.937372 5.690482 37 H 8.663924 6.452977 6.799767 6.301023 7.018444 38 H 10.278351 8.231742 8.528919 8.252389 8.813456 39 H 9.030798 7.163025 6.898075 7.032289 7.137695 40 H 7.144233 5.017014 4.583700 4.572023 4.725229 41 H 4.483904 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169161 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427687 2.792063 24 C 5.520994 4.935158 3.752753 2.447906 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831428 7.193722 6.540890 10.560147 7.378070 28 C 6.074135 8.471122 7.884685 11.904876 8.754094 29 C 6.521385 8.909122 8.511749 12.921323 9.526841 30 C 5.825330 8.127925 7.909869 12.698404 9.050876 31 C 4.495995 6.775064 6.558801 11.439566 7.717103 32 H 7.044165 8.467648 7.696365 10.057644 7.993662 33 H 5.482360 7.202603 7.028124 11.452174 8.018998 34 H 2.496701 4.242056 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854063 7.113356 6.283599 9.830542 6.939755 42 H 7.578838 9.968888 9.583965 13.944746 10.595663 43 H 6.468629 8.673090 8.597225 13.567629 9.808977 44 H 3.048889 4.665099 4.601944 9.545440 5.747016 45 H 2.623882 3.921966 3.447464 7.860575 4.309529 46 H 2.745581 4.788901 4.146488 8.476581 5.019928 47 H 2.700007 4.528849 4.396404 9.376467 5.559558 48 H 3.427346 5.714999 5.377459 10.154015 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910071 6.698303 27 C 8.711418 9.628089 9.391615 8.171440 7.077118 28 C 10.088301 11.009969 10.756329 9.517860 8.443365 29 C 10.818251 11.836987 11.712192 10.533800 9.381856 30 C 10.271378 11.383819 11.419648 10.339552 9.106185 31 C 8.914013 10.045507 10.136031 9.105280 7.844625 32 H 8.885806 9.449495 9.195005 8.331450 7.694843 33 H 8.971352 10.023922 10.224397 9.401950 8.275186 34 H 5.160343 6.037529 5.860441 4.727910 3.549574 35 H 6.797827 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237210 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296114 9.100726 8.731262 7.454518 6.457863 42 H 11.893289 12.903480 12.753143 11.555298 10.422634 43 H 10.977757 12.140527 12.261847 11.232150 9.968873 44 H 6.694123 7.868450 8.214038 7.466088 6.219116 45 H 5.285855 6.338276 6.570762 5.815841 4.650915 46 H 6.373852 7.347615 7.216198 6.058002 4.837744 47 H 6.757794 7.899582 8.039807 7.069641 5.768717 48 H 7.786303 8.873265 8.855655 7.735902 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174317 5.768815 6.330407 6.324687 33 H 3.350757 4.241783 4.665119 4.385995 3.517376 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235579 8.262397 9.532876 9.935544 9.105920 37 H 8.310911 9.147161 10.505854 11.120004 10.450218 38 H 10.030572 10.650323 12.032889 12.827331 12.325720 39 H 8.136504 8.216118 9.515015 10.625659 10.571213 40 H 5.880859 6.139364 7.486952 8.480741 8.301538 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359572 3.615950 4.721688 5.487572 5.324602 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042318 3.799660 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417716 5.335166 5.210201 0.000000 35 H 2.797452 7.017051 4.408720 3.506187 0.000000 36 H 7.756710 9.312480 8.044096 5.277442 5.197338 37 H 9.075152 9.309780 9.028962 5.700653 6.818895 38 H 10.973158 10.250783 10.820452 7.063407 8.932381 39 H 9.408846 8.362953 9.784396 4.992151 8.045143 40 H 7.096870 7.194324 7.758595 2.737980 5.590532 41 H 3.357738 5.078005 4.935936 3.150640 4.414765 42 H 3.376615 7.020061 5.159074 6.903258 5.942122 43 H 2.128750 7.008725 3.760247 6.533407 4.522529 44 H 2.962871 5.150192 2.558228 3.528477 2.456103 45 H 4.131930 4.666075 3.717795 2.380892 3.252350 46 H 4.351818 7.433070 6.367175 2.574655 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512794 48 H 3.200029 7.614890 5.754174 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843681 10.146952 7.394898 5.468648 42 H 10.990616 12.198387 13.898504 11.608718 9.502233 43 H 9.597978 11.071210 13.048294 11.517969 9.210521 44 H 5.527594 6.687974 8.667974 8.014709 5.811933 45 H 4.821165 5.458651 7.180074 6.351122 4.310366 46 H 5.805922 6.817176 8.371373 6.278924 3.955896 47 H 5.431200 6.953958 8.829568 7.477557 5.104167 48 H 6.719108 8.079165 9.864367 7.988274 5.618649 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380067 6.439969 6.187653 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773343 4.901184 48 H 3.322474 5.107264 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677266918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278980660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000035 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2926 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2551 487. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000313 0.000001395 -0.000000096 2 9 0.000001306 0.000001715 0.000000619 3 9 0.000000338 0.000000344 0.000000192 4 8 -0.000000106 -0.000000210 -0.000000031 5 7 0.000001465 -0.000000397 0.000000788 6 7 0.000001181 -0.000000956 0.000000555 7 7 0.000002532 -0.000000568 0.000001113 8 7 -0.000000639 0.000000135 -0.000000301 9 7 -0.000002405 -0.000003372 -0.000001130 10 6 0.000001935 -0.000001255 0.000000915 11 6 0.000002031 -0.000000247 0.000000997 12 6 0.000001010 0.000000334 0.000000477 13 6 0.000000282 0.000000415 0.000000169 14 6 -0.000000084 0.000001115 -0.000000092 15 6 -0.000000774 0.000001326 -0.000000377 16 6 -0.000000241 0.000000874 -0.000000069 17 6 -0.000000625 0.000000704 -0.000000248 18 6 -0.000000728 0.000000070 -0.000000468 19 6 -0.000002145 -0.000002731 -0.000001008 20 6 -0.000001112 -0.000000706 -0.000000537 21 6 -0.000001203 -0.000000855 -0.000000608 22 6 -0.000001574 -0.000001558 -0.000000703 23 6 -0.000001710 -0.000002129 -0.000000791 24 6 -0.000001755 -0.000001827 -0.000000856 25 6 -0.000001489 -0.000001134 -0.000000698 26 6 0.000000602 0.000000716 0.000000268 27 6 0.000000323 0.000000405 0.000000216 28 6 0.000000639 0.000000688 0.000000218 29 6 0.000001091 0.000001273 0.000000515 30 6 0.000001307 0.000001639 0.000000634 31 6 0.000001119 0.000001335 0.000000487 32 1 0.000001990 -0.000001846 0.000000935 33 1 0.000002244 0.000000555 0.000001041 34 1 -0.000000338 -0.000000328 -0.000000198 35 1 0.000000226 0.000001604 0.000000112 36 1 -0.000000706 0.000000745 -0.000000345 37 1 -0.000000944 -0.000000528 -0.000000443 38 1 -0.000001551 -0.000001732 -0.000000691 39 1 -0.000001938 -0.000002263 -0.000000930 40 1 -0.000001383 -0.000001022 -0.000000605 41 1 -0.000000011 -0.000000084 0.000000007 42 1 0.000001261 0.000001488 0.000000587 43 1 0.000001686 0.000002124 0.000000785 44 1 0.000001239 0.000000725 0.000000586 45 1 0.000000718 -0.000000134 0.000000320 46 1 -0.000001093 0.000000825 -0.000000514 47 1 -0.000001061 0.000001783 -0.000000509 48 1 -0.000000601 0.000001549 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001113 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 0.000000033 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= -1.23D-11 DEPred=-8.12D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.11644465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -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 0.000030 0.000004 NO Predicted change in Energy=-1.148436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092293 6.695096 2 9 0 -1.721945 11.017711 3.033570 3 9 0 2.311676 9.208269 -0.085587 4 8 0 1.182233 8.320717 4.471591 5 7 0 1.081381 11.279533 4.988727 6 7 0 2.355797 11.068391 5.374961 7 7 0 2.181694 13.006229 4.224079 8 7 0 -0.474763 7.323557 6.509812 9 7 0 3.565061 4.010541 12.040681 10 6 0 2.971522 12.130622 4.894059 11 6 0 0.999574 12.431910 4.301569 12 6 0 0.044968 10.310223 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252582 8.310143 4.388833 15 6 0 -1.247083 7.079952 3.480823 16 6 0 -1.420929 7.886521 5.817140 17 6 0 -2.169442 7.369968 8.065339 18 6 0 -0.874236 7.027269 7.792968 19 6 0 2.814065 4.523576 11.322368 20 6 0 0.071304 6.388395 8.713538 21 6 0 -0.192560 6.308598 10.084388 22 6 0 0.700488 5.696696 10.942107 23 6 0 1.887083 5.154648 10.438772 24 6 0 2.164384 5.234379 9.071831 25 6 0 1.261878 5.845954 8.221760 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217014 9.191703 1.985634 28 6 0 1.306607 9.651805 0.684945 29 6 0 0.400633 10.547850 0.149009 30 6 0 -0.631537 11.001402 0.958245 31 6 0 -0.717791 10.539230 2.255859 32 1 0 4.028145 12.282158 5.038557 33 1 0 0.071177 12.800427 3.897898 34 1 0 1.026353 7.880756 5.322891 35 1 0 -2.084116 8.960748 4.117927 36 1 0 -2.727434 7.222461 8.973524 37 1 0 -1.096412 6.741416 10.489467 38 1 0 0.491427 5.641133 12.000459 39 1 0 3.081906 4.815698 8.684650 40 1 0 1.469413 5.903000 7.163669 41 1 0 1.944187 8.496021 2.372374 42 1 0 0.507744 10.882995 -0.871667 43 1 0 -1.364383 11.708309 0.598527 44 1 0 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6.230970 9.481423 5.005265 5.942903 18 C 2.538949 6.268501 8.773735 4.115048 5.456186 19 C 8.173508 11.465311 12.342617 8.000894 9.421262 20 C 3.976222 7.543762 9.507658 4.791884 6.230387 21 C 4.690740 8.615614 10.867736 6.119001 7.231798 22 C 6.061743 9.834955 11.684910 6.998939 8.170428 23 C 6.750407 10.111262 11.286021 6.791764 8.238105 24 C 6.282666 9.220145 9.983577 5.626039 7.374858 25 C 4.970314 7.909967 9.023261 4.493836 6.325256 26 C 5.199211 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500376 4.068644 1.341868 4.015713 4.606817 29 C 7.731752 3.612035 2.345548 4.925011 4.941826 30 C 6.820821 2.344404 3.601030 4.776969 4.388192 31 C 5.519016 1.357241 4.053578 3.666246 3.354644 32 H 8.264886 6.219512 6.217066 4.910568 3.113062 33 H 6.230814 2.672158 5.813054 4.650953 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415609 35 H 2.839519 2.353315 6.087182 3.347201 4.019381 36 H 2.444969 7.120252 10.554789 6.062926 6.844379 37 H 4.413351 8.617911 11.381222 6.625802 7.456235 38 H 6.757349 10.686988 12.732254 8.021299 9.016873 39 H 7.105370 9.668332 9.838953 5.800326 7.709936 40 H 4.910263 7.307719 8.011612 3.629754 5.812749 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964110 5.901739 43 H 7.252867 2.556210 4.497958 5.741225 5.043755 44 H 3.699624 2.319879 6.397016 3.345311 2.052568 45 H 3.617292 3.891601 6.706828 2.576926 2.053897 46 H 4.227864 4.804230 5.416279 2.555832 5.204299 47 H 3.541561 4.577815 6.406878 3.897639 5.934005 48 H 4.647243 3.726993 4.682561 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676384 0.000000 9 N 9.783016 11.997307 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833384 0.000000 11 C 2.202429 1.316532 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288430 9.918945 3.463417 13 C 3.210067 4.413988 2.959540 9.974463 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886923 3.135378 10.288303 6.730760 16 C 4.958173 6.459733 1.300751 8.866555 6.177224 17 C 6.433837 8.090433 2.300817 7.744264 7.690927 18 C 5.710564 7.604186 1.376174 6.844785 7.016961 19 C 8.855297 11.078854 6.466605 1.158954 9.960678 20 C 6.186063 8.270715 2.455428 5.378700 7.481501 21 C 7.164389 9.210786 3.726577 4.819529 8.417060 22 C 7.911275 10.037686 4.865504 3.500823 9.117669 23 C 7.799631 10.017811 5.071412 2.586639 8.976863 24 C 6.909355 9.159839 4.230095 3.503391 8.103297 25 C 6.047708 8.252094 2.851315 4.822609 7.313927 26 C 3.657756 4.167875 4.416633 11.330326 4.285464 27 C 4.038108 4.526793 5.178829 11.552565 4.491601 28 C 5.010365 4.954131 6.520973 12.879333 5.160729 29 C 5.603945 5.081536 7.184859 13.934199 5.624068 30 C 5.332545 4.753870 6.661158 13.758778 5.454155 31 C 4.410868 4.285673 5.338139 12.518361 4.806627 32 H 2.093596 2.144069 6.857732 10.847297 1.077169 33 H 3.225081 2.145468 6.092310 12.480955 3.138945 34 H 3.454150 5.367744 1.993139 8.157960 4.693500 35 H 5.072979 5.879993 3.315347 10.917316 6.017471 36 H 7.319841 8.950349 3.339854 7.701908 8.556295 37 H 7.536488 9.447167 4.069766 5.620790 8.769278 38 H 8.765172 10.843143 5.823340 3.479609 9.938072 39 H 7.111782 9.369732 4.865097 3.484920 8.239471 40 H 5.537727 7.720388 2.495061 5.635458 6.796377 41 H 3.975178 4.881311 4.934002 10.780674 4.541436 42 H 6.516904 5.768610 8.253554 14.943445 6.392995 43 H 6.087985 5.234873 7.413553 14.645066 6.118008 44 H 3.279277 3.905403 3.766913 10.645127 4.105479 45 H 2.600895 4.193050 2.688221 8.939093 3.801598 46 H 5.621116 7.058340 2.928422 9.534943 6.702693 47 H 6.657407 7.844355 3.442934 10.479386 7.722573 48 H 5.897780 6.796856 4.135519 11.231568 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059171 4.642826 4.775073 3.904005 4.685365 18 C 6.701580 4.261758 4.243121 3.657464 4.328554 19 C 10.729667 8.843149 8.893760 8.885360 9.193357 20 C 7.539976 5.241862 5.256241 4.914149 5.440377 21 C 8.506300 6.291237 6.504427 6.129370 6.731573 22 C 9.463049 7.367358 7.566673 7.320518 7.834359 23 C 9.560935 7.552867 7.595343 7.511086 7.870378 24 C 8.713015 6.706145 6.560948 6.562503 6.804676 25 C 7.668867 5.507032 5.307291 5.204427 5.504009 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573075 28 C 4.572004 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682251 4.707017 5.885201 34 H 4.664421 2.621648 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928185 5.584995 5.825540 4.937371 5.690476 37 H 8.664004 6.453038 6.799801 6.301034 7.018433 38 H 10.278414 8.231788 8.528944 8.252396 8.813445 39 H 9.030736 7.162987 6.898048 7.032280 7.137702 40 H 7.144160 5.016961 4.583662 4.572013 4.725243 41 H 4.483894 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040425 43 H 4.452462 5.044190 4.676144 5.091803 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752753 2.447906 2.416839 25 C 4.140479 3.757798 2.478376 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276219 6.743220 27 C 4.831427 7.193721 6.540889 10.560142 7.378068 28 C 6.074133 8.471122 7.884684 11.904870 8.754092 29 C 6.521385 8.909125 8.511750 12.921320 9.526840 30 C 5.825331 8.127931 7.909872 12.698404 9.050879 31 C 4.495997 6.775070 6.558805 11.439567 7.717106 32 H 7.044162 8.467651 7.696361 10.057628 7.993655 33 H 5.482366 7.202626 7.028138 11.452181 8.019011 34 H 2.496699 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596155 2.931927 37 H 4.821537 2.724494 2.720696 4.572130 2.154555 38 H 6.850716 5.055123 4.635666 2.665218 3.396874 39 H 6.158578 5.872350 4.619221 2.667327 3.396753 40 H 3.755206 4.025701 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830534 6.939751 42 H 7.578837 9.968890 9.583965 13.944742 10.595663 43 H 6.468631 8.673097 8.597230 13.567631 9.808981 44 H 3.048896 4.665117 4.601958 9.545451 5.747030 45 H 2.623881 3.921976 3.447473 7.860583 4.309539 46 H 2.745581 4.788897 4.146486 8.476579 5.019926 47 H 2.700004 4.528838 4.396396 9.376461 5.559550 48 H 3.427346 5.714994 5.377457 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012782 9.055347 9.014340 7.910055 6.698285 27 C 8.711431 9.628099 9.391611 8.171421 7.077098 28 C 10.088313 11.009979 10.756324 9.517841 8.443345 29 C 10.818267 11.837000 11.712190 10.533781 9.381837 30 C 10.271398 11.383835 11.419649 10.339537 9.106169 31 C 8.914034 10.045525 10.136033 9.105266 7.844610 32 H 8.885842 9.449524 9.194992 8.331392 7.694786 33 H 8.971402 10.023966 10.224406 9.401924 8.275158 34 H 5.160357 6.037540 5.860440 4.727893 3.549553 35 H 6.797834 8.060861 8.379135 7.515101 6.143212 36 H 2.914576 4.237208 5.264653 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296123 9.100732 8.731255 7.454497 6.457841 42 H 11.893304 12.903492 12.753140 11.555279 10.422615 43 H 10.977779 12.140545 12.261849 11.232135 9.968858 44 H 6.694164 7.868486 8.214050 7.466076 6.219101 45 H 5.285896 6.338312 6.570772 5.815822 4.650890 46 H 6.373842 7.347605 7.216196 6.058007 4.837752 47 H 6.757773 7.899563 8.039801 7.069648 5.768726 48 H 7.786297 8.873259 8.855653 7.735905 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174628 5.174331 5.768835 6.330430 6.324707 33 H 3.350744 4.241767 4.665102 4.385980 3.517365 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235582 8.262397 9.532877 9.935547 9.105926 37 H 8.310943 9.147187 10.505880 11.120034 10.450253 38 H 10.030595 10.650341 12.032908 12.827353 12.325747 39 H 8.136474 8.216085 9.514982 10.625627 10.571184 40 H 5.880823 6.139326 7.486916 8.480706 8.301505 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615942 4.721678 5.487563 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771058 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335161 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756717 9.312483 8.044122 5.277442 5.197338 37 H 9.075189 9.309851 9.029045 5.700679 6.818909 38 H 10.973186 10.250838 10.820517 7.063425 8.932389 39 H 9.408819 8.362858 9.784343 4.992124 8.045134 40 H 7.096837 7.194224 7.758532 2.737934 5.590522 41 H 3.357738 5.078016 4.935919 3.150638 4.414765 42 H 3.376615 7.020088 5.159059 6.903256 5.942123 43 H 2.128750 7.008747 3.760240 6.533407 4.522531 44 H 2.962870 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351813 7.433068 6.367165 2.574655 3.053682 47 H 4.501208 8.585472 6.689743 3.864960 2.512795 48 H 3.200026 7.614898 5.754165 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278095 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294790 4.942074 4.287950 0.000000 40 H 4.757108 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843703 10.146966 7.394863 5.468608 42 H 10.990618 12.198417 13.898526 11.608686 9.502199 43 H 9.597986 11.071249 13.048323 11.517941 9.210489 44 H 5.527613 6.688040 8.668025 8.014679 5.811891 45 H 4.821175 5.458718 7.180124 6.351084 4.310310 46 H 5.805916 6.817162 8.371360 6.278935 3.955916 47 H 5.431188 6.953927 8.829541 7.477573 5.104194 48 H 6.719101 8.079157 9.864359 7.988280 5.618659 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380059 6.439960 6.187647 4.649093 4.322117 47 H 4.729274 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107259 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674320404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276034188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000038 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3252 2951. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000173 0.000001433 -0.000000143 2 9 0.000001354 0.000001675 0.000000613 3 9 0.000000408 0.000000330 0.000000150 4 8 -0.000000126 -0.000000199 -0.000000045 5 7 0.000001555 -0.000000130 0.000000579 6 7 0.000001472 -0.000001116 0.000000699 7 7 0.000002197 -0.000000703 0.000001066 8 7 -0.000000671 0.000000188 -0.000000211 9 7 -0.000002366 -0.000003353 -0.000001086 10 6 0.000001912 -0.000001369 0.000000965 11 6 0.000002034 0.000000071 0.000000995 12 6 0.000000891 0.000000092 0.000000410 13 6 0.000000400 0.000000495 0.000000128 14 6 -0.000000147 0.000001113 -0.000000037 15 6 -0.000000747 0.000001336 -0.000000345 16 6 -0.000000424 0.000000799 -0.000000286 17 6 -0.000000553 0.000000623 -0.000000311 18 6 -0.000000810 0.000000028 -0.000000303 19 6 -0.000002134 -0.000002819 -0.000000999 20 6 -0.000001179 -0.000000632 -0.000000537 21 6 -0.000001162 -0.000000886 -0.000000576 22 6 -0.000001460 -0.000001560 -0.000000692 23 6 -0.000001864 -0.000002003 -0.000000893 24 6 -0.000001750 -0.000001903 -0.000000824 25 6 -0.000001405 -0.000001206 -0.000000605 26 6 0.000000594 0.000000765 0.000000265 27 6 0.000000385 0.000000402 0.000000123 28 6 0.000000574 0.000000649 0.000000378 29 6 0.000001077 0.000001312 0.000000481 30 6 0.000001321 0.000001640 0.000000601 31 6 0.000001018 0.000001370 0.000000545 32 1 0.000002009 -0.000001843 0.000000948 33 1 0.000002311 0.000000511 0.000001096 34 1 -0.000000339 -0.000000327 -0.000000135 35 1 0.000000238 0.000001631 0.000000098 36 1 -0.000000683 0.000000745 -0.000000315 37 1 -0.000000949 -0.000000469 -0.000000446 38 1 -0.000001521 -0.000001705 -0.000000735 39 1 -0.000001998 -0.000002259 -0.000000903 40 1 -0.000001396 -0.000001034 -0.000000682 41 1 -0.000000018 -0.000000072 -0.000000022 42 1 0.000001259 0.000001493 0.000000583 43 1 0.000001700 0.000002108 0.000000800 44 1 0.000001200 0.000000717 0.000000559 45 1 0.000000749 -0.000000097 0.000000367 46 1 -0.000001100 0.000000813 -0.000000523 47 1 -0.000001084 0.000001778 -0.000000508 48 1 -0.000000601 0.000001570 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003353 RMS 0.000001114 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 0.000000033 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= 2.96D-11 DEPred=-1.15D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.02808263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 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-0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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 0.000028 0.000004 NO Predicted change in Energy=-1.073015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092286 6.695089 2 9 0 -1.721945 11.017705 3.033575 3 9 0 2.311685 9.208291 -0.085586 4 8 0 1.182236 8.320711 4.471587 5 7 0 1.081375 11.279530 4.988730 6 7 0 2.355795 11.068389 5.374949 7 7 0 2.181672 13.006239 4.224091 8 7 0 -0.474762 7.323547 6.509806 9 7 0 3.565056 4.010547 12.040690 10 6 0 2.971511 12.130628 4.894054 11 6 0 0.999555 12.431914 4.301587 12 6 0 0.044968 10.310212 5.235655 13 6 0 0.064277 9.133268 4.230942 14 6 0 -1.252578 8.310133 4.388826 15 6 0 -1.247075 7.079944 3.480814 16 6 0 -1.420927 7.886509 5.817132 17 6 0 -2.169441 7.369964 8.065334 18 6 0 -0.874235 7.027263 7.792962 19 6 0 2.814060 4.523579 11.322375 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192537 6.308645 10.084393 22 6 0 0.700509 5.696746 10.942115 23 6 0 1.887080 5.154650 10.438775 24 6 0 2.164360 5.234333 9.071827 25 6 0 1.261856 5.845906 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191711 1.985633 28 6 0 1.306614 9.651820 0.684948 29 6 0 0.400638 10.547866 0.149015 30 6 0 -0.631534 11.001411 0.958252 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028134 12.282167 5.038543 33 1 0 0.071153 12.800431 3.897929 34 1 0 1.026358 7.880748 5.322887 35 1 0 -2.084112 8.960738 4.117920 36 1 0 -2.727432 7.222458 8.973519 37 1 0 -1.096370 6.741504 10.489473 38 1 0 0.491465 5.641221 12.000472 39 1 0 3.081864 4.815615 8.684643 40 1 0 1.469374 5.902916 7.163657 41 1 0 1.944194 8.496028 2.372371 42 1 0 0.507750 10.883017 -0.871659 43 1 0 -1.364382 11.708318 0.598536 44 1 0 -0.909881 10.827885 5.198376 45 1 0 0.190829 9.913824 6.237838 46 1 0 -0.389453 6.452567 3.715208 47 1 0 -2.156663 6.498614 3.621119 48 1 0 -1.184043 7.378476 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378410 3.427796 5.617150 3.005365 0.000000 6 N 6.183118 4.702400 5.768826 3.121384 1.348293 7 N 7.488893 4.539805 5.745835 4.797322 2.185601 8 N 2.551585 5.223643 7.403765 2.809683 4.514979 9 N 9.329650 12.576993 13.252700 9.030319 10.427700 10 C 7.350855 5.169962 5.811388 4.230301 2.075077 11 C 6.306616 3.318796 5.600063 4.118770 1.344191 12 C 3.965633 2.910616 5.887940 2.415635 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753792 3.991426 5.469355 2.902186 5.033091 16 C 1.732903 4.200379 7.107853 2.962344 4.296551 17 C 1.712920 6.230960 9.481425 5.005265 5.942894 18 C 2.538949 6.268493 8.773739 4.115048 5.456180 19 C 8.173506 11.465304 12.342628 8.000897 9.421259 20 C 3.976222 7.543754 9.507664 4.791884 6.230381 21 C 4.690739 8.615588 10.867729 6.118987 7.231758 22 C 6.061743 9.834932 11.684906 6.998927 8.170393 23 C 6.750405 10.111255 11.286030 6.791766 8.238101 24 C 6.282664 9.220155 9.983600 5.626056 7.374886 25 C 4.970312 7.909978 9.023283 4.493856 6.325288 26 C 5.199208 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820816 2.344404 3.601030 4.776970 4.388184 31 C 5.519010 1.357241 4.053578 3.666246 3.354638 32 H 8.264885 6.219499 6.217041 4.910571 3.113061 33 H 6.230793 2.672157 5.813076 4.650966 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120242 10.554791 6.062925 6.844369 37 H 4.413350 8.617869 11.381202 6.625776 7.456168 38 H 6.757349 10.686955 12.732242 8.021281 9.016821 39 H 7.105369 9.668354 9.838988 5.800355 7.709989 40 H 4.910260 7.307746 8.011648 3.629796 5.812816 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901731 43 H 7.252860 2.556210 4.497958 5.741225 5.043747 44 H 3.699609 2.319880 6.397017 3.345311 2.052568 45 H 3.617289 3.891601 6.706825 2.576925 2.053898 46 H 4.227866 4.804232 5.416290 2.555832 5.204303 47 H 3.541569 4.577813 6.406883 3.897638 5.934005 48 H 4.647247 3.726995 4.682564 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829471 6.676386 0.000000 9 N 9.783023 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833394 0.000000 11 C 2.202429 1.316532 5.757192 11.721559 2.080961 12 C 2.436013 3.585712 3.288426 9.918936 3.463417 13 C 3.210062 4.413991 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698782 6.886925 3.135379 10.288308 6.730759 16 C 4.958177 6.459732 1.300751 8.866555 6.177226 17 C 6.433838 8.090422 2.300817 7.744262 7.690924 18 C 5.710567 7.604180 1.376174 6.844784 7.016962 19 C 8.855304 11.078856 6.466606 1.158954 9.960687 20 C 6.186067 8.270711 2.455428 5.378699 7.481504 21 C 7.164357 9.210742 3.726573 4.819529 8.417024 22 C 7.911248 10.037648 4.865502 3.500823 9.117638 23 C 7.799637 10.017811 5.071412 2.586639 8.976870 24 C 6.909397 9.159878 4.230099 3.503391 8.103343 25 C 6.047753 8.252134 2.851320 4.822609 7.313975 26 C 3.657743 4.167875 4.416633 11.330327 4.285454 27 C 4.038092 4.526795 5.178832 11.552571 4.491590 28 C 5.010346 4.954129 6.520976 12.879340 5.160712 29 C 5.603925 5.081528 7.184860 13.934203 5.624048 30 C 5.332527 4.753859 6.661157 13.758779 5.454136 31 C 4.410854 4.285665 5.338138 12.518359 4.806613 32 H 2.093596 2.144069 6.857740 10.847313 1.077169 33 H 3.225082 2.145468 6.092305 12.480945 3.138945 34 H 3.454152 5.367751 1.993141 8.157961 4.693505 35 H 5.072977 5.879989 3.315346 10.917316 6.017467 36 H 7.319842 8.950335 3.339854 7.701903 8.556291 37 H 7.536427 9.447089 4.069758 5.620791 8.769210 38 H 8.765126 10.843081 5.823336 3.479609 9.938019 39 H 7.111851 9.369802 4.865103 3.484919 8.239549 40 H 5.537809 7.720467 2.495070 5.635459 6.796463 41 H 3.975164 4.881318 4.934007 10.780683 4.541429 42 H 6.516882 5.768601 8.253556 14.943451 6.392972 43 H 6.087967 5.234859 7.413551 14.645064 6.117988 44 H 3.279278 3.905401 3.766904 10.645113 4.105479 45 H 2.600899 4.193049 2.688218 8.939081 3.801600 46 H 5.621116 7.058347 2.928423 9.534949 6.702696 47 H 6.657405 7.844356 3.442937 10.479395 7.722572 48 H 5.897772 6.796856 4.135519 11.231572 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642816 4.775070 3.904006 4.685370 18 C 6.701570 4.261749 4.243118 3.657464 4.328557 19 C 10.729662 8.843141 8.893759 8.885360 9.193361 20 C 7.539967 5.241852 5.256238 4.914149 5.440381 21 C 8.506254 6.291200 6.504409 6.129365 6.731582 22 C 9.463009 7.367325 7.566658 7.320514 7.834369 23 C 9.560929 7.552858 7.595341 7.511086 7.870382 24 C 8.713044 6.706161 6.560961 6.562508 6.804675 25 C 7.668898 5.507052 5.307307 5.204432 5.504006 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885209 34 H 4.664427 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928167 5.584985 5.825536 4.937372 5.690481 37 H 8.663926 6.452979 6.799769 6.301023 7.018444 38 H 10.278352 8.231743 8.528920 8.252390 8.813457 39 H 9.030792 7.163020 6.898073 7.032289 7.137698 40 H 7.144228 5.017009 4.583697 4.572024 4.725232 41 H 4.483906 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166505 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935158 3.752753 2.447906 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743218 27 C 4.831428 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884686 11.904877 8.754095 29 C 6.521386 8.909123 8.511749 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698404 9.050876 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044166 8.467652 7.696367 10.057644 7.993663 33 H 5.482360 7.202603 7.028123 11.452170 8.018996 34 H 2.496701 4.242057 3.231403 7.103543 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724499 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283600 9.830543 6.939756 42 H 7.578838 9.968888 9.583965 13.944747 10.595664 43 H 6.468629 8.673090 8.597225 13.567629 9.808976 44 H 3.048888 4.665099 4.601942 9.545437 5.747014 45 H 2.623882 3.921968 3.447464 7.860572 4.309528 46 H 2.745581 4.788901 4.146489 8.476584 5.019930 47 H 2.700006 4.528848 4.396404 9.376470 5.559559 48 H 3.427346 5.714999 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012765 9.055333 9.014340 7.910070 6.698302 27 C 8.711419 9.628090 9.391616 8.171440 7.077118 28 C 10.088302 11.009970 10.756330 9.517861 8.443365 29 C 10.818252 11.836988 11.712193 10.533799 9.381855 30 C 10.271378 11.383819 11.419648 10.339551 9.106185 31 C 8.914013 10.045507 10.136031 9.105279 7.844624 32 H 8.885811 9.449499 9.195006 8.331447 7.694840 33 H 8.971351 10.023921 10.224394 9.401946 8.275182 34 H 5.160344 6.037530 5.860441 4.727909 3.549573 35 H 6.797827 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264649 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296116 9.100728 8.731263 7.454519 6.457863 42 H 11.893290 12.903481 12.753144 11.555298 10.422634 43 H 10.977757 12.140527 12.261846 11.232149 9.968872 44 H 6.694122 7.868448 8.214035 7.466084 6.219112 45 H 5.285855 6.338276 6.570760 5.815837 4.650911 46 H 6.373853 7.347616 7.216200 6.058005 4.837747 47 H 6.757795 7.899583 8.039810 7.069645 5.768720 48 H 7.786304 8.873266 8.855657 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174315 5.768812 6.330404 6.324683 33 H 3.350759 4.241786 4.665122 4.385997 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262398 9.532877 9.935544 9.105921 37 H 8.310912 9.147163 10.505855 11.120005 10.450219 38 H 10.030573 10.650325 12.032891 12.827333 12.325721 39 H 8.136502 8.216117 9.515015 10.625658 10.571212 40 H 5.880857 6.139363 7.486951 8.480740 8.301537 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359572 3.615950 4.721688 5.487572 5.324603 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042318 3.799660 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797452 7.017050 4.408719 3.506187 0.000000 36 H 7.756711 9.312484 8.044096 5.277443 5.197338 37 H 9.075153 9.309787 9.028963 5.700656 6.818895 38 H 10.973159 10.250788 10.820451 7.063409 8.932381 39 H 9.408845 8.362946 9.784391 4.992149 8.045142 40 H 7.096868 7.194318 7.758590 2.737977 5.590532 41 H 3.357738 5.078004 4.935939 3.150640 4.414765 42 H 3.376615 7.020058 5.159077 6.903258 5.942121 43 H 2.128750 7.008722 3.760248 6.533407 4.522529 44 H 2.962871 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380891 3.252351 46 H 4.351818 7.433070 6.367176 2.574656 3.053682 47 H 4.501208 8.585470 6.689745 3.864963 2.512794 48 H 3.200029 7.614889 5.754176 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843684 10.146954 7.394898 5.468647 42 H 10.990616 12.198388 13.898506 11.608718 9.502233 43 H 9.597978 11.071211 13.048294 11.517967 9.210519 44 H 5.527595 6.687974 8.667974 8.014704 5.811928 45 H 4.821167 5.458654 7.180075 6.351116 4.310359 46 H 5.805921 6.817176 8.371374 6.278928 3.955901 47 H 5.431199 6.953956 8.829568 7.477562 5.104172 48 H 6.719107 8.079164 9.864368 7.988277 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773343 4.901184 48 H 3.322473 5.107264 4.707025 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677422823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279136563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000038 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2912 2697. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000275 0.000001372 -0.000000068 2 9 0.000001294 0.000001712 0.000000630 3 9 0.000000333 0.000000344 0.000000200 4 8 -0.000000087 -0.000000206 -0.000000059 5 7 0.000001346 -0.000000452 0.000000837 6 7 0.000001215 -0.000000978 0.000000561 7 7 0.000002585 -0.000000636 0.000001198 8 7 -0.000000601 0.000000163 -0.000000426 9 7 -0.000002455 -0.000003343 -0.000001175 10 6 0.000001915 -0.000001120 0.000000826 11 6 0.000002128 -0.000000214 0.000000939 12 6 0.000001011 0.000000336 0.000000476 13 6 0.000000248 0.000000411 0.000000185 14 6 -0.000000072 0.000001109 -0.000000076 15 6 -0.000000779 0.000001328 -0.000000378 16 6 -0.000000245 0.000000875 -0.000000032 17 6 -0.000000721 0.000000742 -0.000000254 18 6 -0.000000792 0.000000100 -0.000000484 19 6 -0.000002086 -0.000002763 -0.000000958 20 6 -0.000001097 -0.000000717 -0.000000513 21 6 -0.000001198 -0.000000873 -0.000000501 22 6 -0.000001567 -0.000001561 -0.000000715 23 6 -0.000001736 -0.000002120 -0.000000777 24 6 -0.000001736 -0.000001840 -0.000000827 25 6 -0.000001422 -0.000001161 -0.000000743 26 6 0.000000584 0.000000723 0.000000297 27 6 0.000000334 0.000000396 0.000000212 28 6 0.000000635 0.000000713 0.000000168 29 6 0.000001077 0.000001271 0.000000538 30 6 0.000001325 0.000001625 0.000000635 31 6 0.000001133 0.000001354 0.000000448 32 1 0.000001963 -0.000001863 0.000000940 33 1 0.000002216 0.000000556 0.000001032 34 1 -0.000000343 -0.000000339 -0.000000184 35 1 0.000000229 0.000001601 0.000000114 36 1 -0.000000707 0.000000743 -0.000000345 37 1 -0.000000956 -0.000000526 -0.000000449 38 1 -0.000001552 -0.000001731 -0.000000709 39 1 -0.000001935 -0.000002263 -0.000000938 40 1 -0.000001384 -0.000001015 -0.000000633 41 1 0.000000005 -0.000000098 0.000000019 42 1 0.000001261 0.000001483 0.000000599 43 1 0.000001692 0.000002117 0.000000788 44 1 0.000001244 0.000000735 0.000000587 45 1 0.000000719 -0.000000142 0.000000328 46 1 -0.000001089 0.000000823 -0.000000513 47 1 -0.000001057 0.000001783 -0.000000510 48 1 -0.000000601 0.000001549 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000040 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-1.07D-11 R= 9.75D-01 Trust test= 9.75D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.85220196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11575 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97417 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71941 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.484405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092293 6.695097 2 9 0 -1.721945 11.017712 3.033570 3 9 0 2.311674 9.208265 -0.085588 4 8 0 1.182232 8.320717 4.471591 5 7 0 1.081383 11.279533 4.988726 6 7 0 2.355798 11.068390 5.374962 7 7 0 2.181699 13.006227 4.224077 8 7 0 -0.474763 7.323559 6.509813 9 7 0 3.565063 4.010542 12.040681 10 6 0 2.971525 12.130620 4.894060 11 6 0 0.999578 12.431909 4.301567 12 6 0 0.044969 10.310224 5.235652 13 6 0 0.064274 9.133275 4.230944 14 6 0 -1.252583 8.310144 4.388834 15 6 0 -1.247085 7.079953 3.480824 16 6 0 -1.420929 7.886522 5.817141 17 6 0 -2.169443 7.369967 8.065340 18 6 0 -0.874237 7.027269 7.792968 19 6 0 2.814066 4.523577 11.322368 20 6 0 0.071304 6.388395 8.713539 21 6 0 -0.192564 6.308589 10.084387 22 6 0 0.700484 5.696688 10.942106 23 6 0 1.887084 5.154649 10.438772 24 6 0 2.164389 5.234389 9.071833 25 6 0 1.261882 5.845963 8.221761 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217013 9.191702 1.985634 28 6 0 1.306605 9.651803 0.684945 29 6 0 0.400632 10.547848 0.149008 30 6 0 -0.631537 11.001402 0.958244 31 6 0 -0.717791 10.539230 2.255858 32 1 0 4.028148 12.282155 5.038558 33 1 0 0.071182 12.800426 3.897895 34 1 0 1.026352 7.880757 5.322892 35 1 0 -2.084116 8.960751 4.117929 36 1 0 -2.727436 7.222459 8.973524 37 1 0 -1.096421 6.741399 10.489466 38 1 0 0.491419 5.641117 12.000457 39 1 0 3.081914 4.815715 8.684652 40 1 0 1.469421 5.903016 7.163672 41 1 0 1.944185 8.496019 2.372374 42 1 0 0.507743 10.882992 -0.871668 43 1 0 -1.364383 11.708309 0.598526 44 1 0 -0.909877 10.827904 5.198369 45 1 0 0.190825 9.913839 6.237837 46 1 0 -0.389462 6.452576 3.715216 47 1 0 -2.156673 6.498623 3.621136 48 1 0 -1.184058 7.378483 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832638 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378421 3.427803 5.617155 3.005360 0.000000 6 N 6.183120 4.702411 5.768848 3.121384 1.348293 7 N 7.488908 4.539816 5.745835 4.797311 2.185601 8 N 2.551585 5.223648 7.403760 2.809681 4.514978 9 N 9.329652 12.577000 13.252686 9.030316 10.427701 10 C 7.350862 5.169975 5.811407 4.230296 2.075077 11 C 6.306635 3.318803 5.600053 4.118758 1.344191 12 C 3.965643 2.910617 5.887942 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753786 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200384 7.107850 2.962343 4.296552 17 C 1.712920 6.230972 9.481422 5.005265 5.942906 18 C 2.538949 6.268502 8.773734 4.115048 5.456187 19 C 8.173508 11.465311 12.342616 8.000894 9.421261 20 C 3.976222 7.543763 9.507658 4.791884 6.230387 21 C 4.690740 8.615618 10.867738 6.119004 7.231804 22 C 6.061744 9.834958 11.684911 6.998941 8.170433 23 C 6.750407 10.111262 11.286020 6.791764 8.238104 24 C 6.282666 9.220143 9.983573 5.626036 7.374851 25 C 4.970314 7.909965 9.023258 4.493832 6.325249 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606817 29 C 7.731753 3.612035 2.345548 4.925011 4.941827 30 C 6.820822 2.344404 3.601030 4.776969 4.388193 31 C 5.519017 1.357241 4.053578 3.666246 3.354645 32 H 8.264888 6.219514 6.217069 4.910567 3.113062 33 H 6.230819 2.672158 5.813050 4.650952 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444969 7.120254 10.554788 6.062926 6.844382 37 H 4.413351 8.617918 11.381226 6.625807 7.456247 38 H 6.757349 10.686993 12.732256 8.021303 9.016882 39 H 7.105371 9.668328 9.838947 5.800320 7.709925 40 H 4.910264 7.307713 8.011606 3.629746 5.812735 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901740 43 H 7.252869 2.556210 4.497958 5.741225 5.043757 44 H 3.699628 2.319878 6.397016 3.345311 2.052568 45 H 3.617294 3.891600 6.706828 2.576927 2.053897 46 H 4.227862 4.804230 5.416278 2.555832 5.204299 47 H 3.541559 4.577815 6.406877 3.897639 5.934004 48 H 4.647242 3.726992 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676383 0.000000 9 N 9.783013 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833381 0.000000 11 C 2.202429 1.316532 5.757193 11.721562 2.080961 12 C 2.436013 3.585712 3.288430 9.918945 3.463417 13 C 3.210067 4.413988 2.959540 9.974462 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886923 3.135378 10.288304 6.730760 16 C 4.958173 6.459733 1.300751 8.866555 6.177224 17 C 6.433839 8.090436 2.300817 7.744265 7.690929 18 C 5.710564 7.604187 1.376174 6.844785 7.016961 19 C 8.855294 11.078852 6.466606 1.158954 9.960675 20 C 6.186062 8.270715 2.455428 5.378700 7.481501 21 C 7.164394 9.210793 3.726578 4.819529 8.417066 22 C 7.911279 10.037692 4.865505 3.500823 9.117673 23 C 7.799628 10.017809 5.071412 2.586639 8.976860 24 C 6.909346 9.159830 4.230095 3.503391 8.103286 25 C 6.047699 8.252085 2.851314 4.822609 7.313917 26 C 3.657757 4.167875 4.416632 11.330325 4.285465 27 C 4.038110 4.526792 5.178829 11.552564 4.491602 28 C 5.010368 4.954131 6.520972 12.879332 5.160731 29 C 5.603948 5.081537 7.184859 13.934198 5.624071 30 C 5.332547 4.753871 6.661157 13.758778 5.454158 31 C 4.410869 4.285674 5.338139 12.518361 4.806629 32 H 2.093596 2.144069 6.857730 10.847291 1.077169 33 H 3.225081 2.145468 6.092310 12.480955 3.138945 34 H 3.454149 5.367743 1.993138 8.157959 4.693499 35 H 5.072979 5.879994 3.315346 10.917316 6.017471 36 H 7.319843 8.950353 3.339854 7.701909 8.556297 37 H 7.536499 9.447181 4.069767 5.620790 8.769290 38 H 8.765180 10.843153 5.823340 3.479609 9.938081 39 H 7.111768 9.369717 4.865096 3.484920 8.239454 40 H 5.537710 7.720373 2.495060 5.635458 6.796359 41 H 3.975179 4.881310 4.934002 10.780672 4.541437 42 H 6.516906 5.768611 8.253554 14.943444 6.392997 43 H 6.087987 5.234875 7.413553 14.645066 6.118011 44 H 3.279276 3.905404 3.766914 10.645127 4.105479 45 H 2.600895 4.193050 2.688221 8.939093 3.801598 46 H 5.621116 7.058339 2.928423 9.534944 6.702692 47 H 6.657407 7.844355 3.442934 10.479387 7.722573 48 H 5.897781 6.796855 4.135519 11.231569 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059174 4.642829 4.775074 3.904005 4.685364 18 C 6.701582 4.261760 4.243121 3.657464 4.328553 19 C 10.729666 8.843149 8.893760 8.885360 9.193357 20 C 7.539977 5.241863 5.256241 4.914149 5.440377 21 C 8.506307 6.291243 6.504430 6.129371 6.731572 22 C 9.463055 7.367362 7.566676 7.320519 7.834358 23 C 9.560935 7.552867 7.595343 7.511086 7.870378 24 C 8.713008 6.706141 6.560945 6.562503 6.804678 25 C 7.668859 5.507027 5.307288 5.204426 5.504010 26 C 3.275487 2.527000 1.516899 2.515761 3.005633 27 C 3.988705 3.631446 2.524607 3.556884 3.573074 28 C 4.572003 4.768038 3.792937 4.697690 4.577410 29 C 4.599148 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885200 34 H 4.664419 2.621648 1.920090 2.500076 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928189 5.584998 5.825541 4.937371 5.690474 37 H 8.664018 6.453048 6.799807 6.301036 7.018431 38 H 10.278423 8.231796 8.528948 8.252397 8.813444 39 H 9.030724 7.162979 6.898042 7.032279 7.137705 40 H 7.144147 5.016951 4.583656 4.572012 4.725246 41 H 4.483892 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151552 5.412470 6.114833 6.040424 43 H 4.452462 5.044190 4.676144 5.091803 5.453722 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166495 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727611 10.276218 6.743220 27 C 4.831426 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904869 8.754091 29 C 6.521385 8.909126 8.511750 12.921319 9.526840 30 C 5.825331 8.127932 7.909873 12.698404 9.050879 31 C 4.495998 6.775072 6.558806 11.439567 7.717107 32 H 7.044162 8.467652 7.696361 10.057623 7.993654 33 H 5.482367 7.202630 7.028140 11.452181 8.019013 34 H 2.496698 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724493 2.720696 4.572130 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583965 13.944741 10.595663 43 H 6.468631 8.673099 8.597231 13.567631 9.808981 44 H 3.048898 4.665121 4.601961 9.545452 5.747032 45 H 2.623881 3.921979 3.447474 7.860584 4.309541 46 H 2.745581 4.788895 4.146486 8.476579 5.019926 47 H 2.700004 4.528836 4.396396 9.376462 5.559550 48 H 3.427346 5.714993 5.377457 10.154015 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012785 9.055349 9.014340 7.910052 6.698282 27 C 8.711433 9.628101 9.391611 8.171418 7.077094 28 C 10.088315 11.009980 10.756324 9.517837 8.443341 29 C 10.818270 11.837002 11.712190 10.533778 9.381834 30 C 10.271401 11.383838 11.419649 10.339534 9.106166 31 C 8.914037 10.045527 10.136033 9.105263 7.844607 32 H 8.885847 9.449528 9.194988 8.331380 7.694775 33 H 8.971410 10.023973 10.224407 9.401918 8.275152 34 H 5.160359 6.037542 5.860440 4.727890 3.549550 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264654 5.281291 4.286554 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296125 9.100733 8.731254 7.454493 6.457837 42 H 11.893307 12.903494 12.753139 11.555276 10.422612 43 H 10.977782 12.140548 12.261849 11.232133 9.968856 44 H 6.694171 7.868491 8.214052 7.466073 6.219097 45 H 5.285902 6.338317 6.570772 5.815818 4.650885 46 H 6.373841 7.347605 7.216196 6.058010 4.837754 47 H 6.757770 7.899560 8.039801 7.069651 5.768729 48 H 7.786296 8.873259 8.855654 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174629 5.174333 5.768838 6.330434 6.324710 33 H 3.350742 4.241764 4.665099 4.385977 3.517364 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105927 37 H 8.310949 9.147192 10.505885 11.120040 10.450259 38 H 10.030599 10.650344 12.032911 12.827357 12.325751 39 H 8.136469 8.216080 9.514977 10.625622 10.571179 40 H 5.880816 6.139319 7.486909 8.480700 8.301499 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615941 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771060 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335159 5.210193 0.000000 35 H 2.797454 7.017055 4.408722 3.506186 0.000000 36 H 7.756718 9.312485 8.044128 5.277442 5.197338 37 H 9.075195 9.309864 9.029059 5.700683 6.818911 38 H 10.973190 10.250847 10.820528 7.063428 8.932391 39 H 9.408814 8.362839 9.784333 4.992119 8.045132 40 H 7.096831 7.194206 7.758520 2.737926 5.590520 41 H 3.357738 5.078017 4.935917 3.150638 4.414765 42 H 3.376615 7.020091 5.159057 6.903256 5.942123 43 H 2.128750 7.008750 3.760240 6.533407 4.522531 44 H 2.962869 5.150191 2.558233 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252345 46 H 4.351812 7.433068 6.367163 2.574655 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200025 7.614899 5.754163 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278093 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843707 10.146969 7.394857 5.468601 42 H 10.990619 12.198422 13.898530 11.608681 9.502193 43 H 9.597987 11.071255 13.048328 11.517936 9.210484 44 H 5.527617 6.688051 8.668033 8.014673 5.811883 45 H 4.821178 5.458729 7.180132 6.351077 4.310299 46 H 5.805915 6.817160 8.371359 6.278938 3.955921 47 H 5.431185 6.953922 8.829538 7.477578 5.104200 48 H 6.719100 8.079156 9.864358 7.988282 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439959 6.187645 4.649093 4.322117 47 H 4.729273 6.819610 6.074925 4.773346 4.901181 48 H 3.322474 5.107257 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673870746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275584537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000043 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2529 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 822. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2368 2171. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000182 0.000001444 -0.000000160 2 9 0.000001360 0.000001678 0.000000607 3 9 0.000000409 0.000000331 0.000000148 4 8 -0.000000131 -0.000000200 -0.000000033 5 7 0.000001608 -0.000000084 0.000000519 6 7 0.000001501 -0.000001124 0.000000730 7 7 0.000002142 -0.000000715 0.000001021 8 7 -0.000000668 0.000000163 -0.000000147 9 7 -0.000002340 -0.000003367 -0.000001063 10 6 0.000001909 -0.000001420 0.000001002 11 6 0.000001994 0.000000118 0.000001030 12 6 0.000000879 0.000000069 0.000000405 13 6 0.000000416 0.000000485 0.000000117 14 6 -0.000000155 0.000001111 -0.000000037 15 6 -0.000000743 0.000001336 -0.000000343 16 6 -0.000000455 0.000000810 -0.000000310 17 6 -0.000000498 0.000000606 -0.000000335 18 6 -0.000000790 0.000000005 -0.000000252 19 6 -0.000002159 -0.000002809 -0.000001019 20 6 -0.000001176 -0.000000626 -0.000000548 21 6 -0.000001170 -0.000000870 -0.000000643 22 6 -0.000001457 -0.000001556 -0.000000688 23 6 -0.000001856 -0.000002003 -0.000000910 24 6 -0.000001761 -0.000001902 -0.000000836 25 6 -0.000001445 -0.000001192 -0.000000582 26 6 0.000000606 0.000000765 0.000000250 27 6 0.000000389 0.000000405 0.000000116 28 6 0.000000577 0.000000634 0.000000411 29 6 0.000001087 0.000001313 0.000000469 30 6 0.000001312 0.000001650 0.000000594 31 6 0.000001002 0.000001361 0.000000566 32 1 0.000002026 -0.000001840 0.000000947 33 1 0.000002327 0.000000503 0.000001108 34 1 -0.000000339 -0.000000320 -0.000000135 35 1 0.000000239 0.000001633 0.000000097 36 1 -0.000000678 0.000000747 -0.000000315 37 1 -0.000000944 -0.000000467 -0.000000445 38 1 -0.000001520 -0.000001702 -0.000000720 39 1 -0.000002001 -0.000002262 -0.000000901 40 1 -0.000001398 -0.000001041 -0.000000669 41 1 -0.000000030 -0.000000062 -0.000000031 42 1 0.000001258 0.000001496 0.000000577 43 1 0.000001696 0.000002112 0.000000797 44 1 0.000001195 0.000000712 0.000000558 45 1 0.000000753 -0.000000089 0.000000368 46 1 -0.000001103 0.000000814 -0.000000524 47 1 -0.000001085 0.000001776 -0.000000509 48 1 -0.000000603 0.000001571 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003367 RMS 0.000001115 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 0.000000045 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 6.37D-12 DEPred=-1.48D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.54149247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.803387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092285 6.695088 2 9 0 -1.721945 11.017704 3.033576 3 9 0 2.311686 9.208294 -0.085586 4 8 0 1.182237 8.320709 4.471586 5 7 0 1.081375 11.279529 4.988730 6 7 0 2.355796 11.068387 5.374947 7 7 0 2.181670 13.006240 4.224092 8 7 0 -0.474762 7.323545 6.509805 9 7 0 3.565055 4.010549 12.040692 10 6 0 2.971510 12.130628 4.894052 11 6 0 0.999553 12.431915 4.301590 12 6 0 0.044968 10.310210 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252578 8.310132 4.388826 15 6 0 -1.247075 7.079943 3.480813 16 6 0 -1.420927 7.886508 5.817131 17 6 0 -2.169441 7.369963 8.065333 18 6 0 -0.874235 7.027262 7.792962 19 6 0 2.814060 4.523581 11.322376 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192535 6.308650 10.084393 22 6 0 0.700511 5.696752 10.942116 23 6 0 1.887080 5.154651 10.438776 24 6 0 2.164358 5.234329 9.071827 25 6 0 1.261854 5.845902 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306614 9.651822 0.684948 29 6 0 0.400639 10.547868 0.149016 30 6 0 -0.631534 11.001412 0.958253 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028133 12.282167 5.038538 33 1 0 0.071149 12.800432 3.897935 34 1 0 1.026359 7.880747 5.322886 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727432 7.222456 8.973518 37 1 0 -1.096366 6.741513 10.489474 38 1 0 0.491469 5.641231 12.000474 39 1 0 3.081860 4.815607 8.684643 40 1 0 1.469370 5.902907 7.163656 41 1 0 1.944195 8.496029 2.372370 42 1 0 0.507751 10.883020 -0.871658 43 1 0 -1.364381 11.708320 0.598538 44 1 0 -0.909881 10.827883 5.198378 45 1 0 0.190831 9.913822 6.237838 46 1 0 -0.389453 6.452565 3.715207 47 1 0 -2.156663 6.498613 3.621117 48 1 0 -1.184042 7.378476 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216151 4.778209 0.000000 5 N 5.378410 3.427795 5.617149 3.005366 0.000000 6 N 6.183119 4.702399 5.768822 3.121384 1.348293 7 N 7.488892 4.539803 5.745835 4.797324 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329650 12.576992 13.252702 9.030320 10.427699 10 C 7.350856 5.169960 5.811384 4.230302 2.075077 11 C 6.306614 3.318795 5.600065 4.118772 1.344191 12 C 3.965632 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753792 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230958 9.481426 5.005265 5.942894 18 C 2.538949 6.268492 8.773739 4.115048 5.456179 19 C 8.173506 11.465303 12.342630 8.000897 9.421258 20 C 3.976221 7.543753 9.507665 4.791884 6.230380 21 C 4.690739 8.615585 10.867729 6.118986 7.231754 22 C 6.061743 9.834929 11.684906 6.998927 8.170389 23 C 6.750405 10.111253 11.286032 6.791766 8.238100 24 C 6.282664 9.220155 9.983603 5.626058 7.374889 25 C 4.970312 7.909979 9.023286 4.493858 6.325291 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820815 2.344404 3.601030 4.776970 4.388183 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264886 6.219497 6.217036 4.910571 3.113061 33 H 6.230790 2.672157 5.813080 4.650969 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019379 36 H 2.444970 7.120240 10.554792 6.062925 6.844369 37 H 4.413350 8.617863 11.381200 6.625773 7.456160 38 H 6.757349 10.686951 12.732242 8.021279 9.016815 39 H 7.105368 9.668356 9.838993 5.800359 7.709993 40 H 4.910260 7.307749 8.011653 3.629801 5.812822 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556210 4.497958 5.741225 5.043745 44 H 3.699607 2.319880 6.397018 3.345311 2.052568 45 H 3.617290 3.891602 6.706824 2.576925 2.053898 46 H 4.227866 4.804233 5.416292 2.555832 5.204303 47 H 3.541569 4.577813 6.406884 3.897638 5.934005 48 H 4.647248 3.726996 4.682565 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676386 0.000000 9 N 9.783024 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833395 0.000000 11 C 2.202430 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210062 4.413991 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012346 5.717898 15 C 5.698781 6.886925 3.135379 10.288309 6.730758 16 C 4.958177 6.459732 1.300751 8.866555 6.177227 17 C 6.433839 8.090421 2.300817 7.744262 7.690925 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855304 11.078856 6.466606 1.158954 9.960688 20 C 6.186067 8.270710 2.455428 5.378699 7.481505 21 C 7.164355 9.210737 3.726573 4.819529 8.417021 22 C 7.911246 10.037644 4.865501 3.500823 9.117636 23 C 7.799638 10.017811 5.071412 2.586640 8.976871 24 C 6.909401 9.159882 4.230099 3.503391 8.103348 25 C 6.047757 8.252138 2.851320 4.822609 7.313980 26 C 3.657741 4.167874 4.416633 11.330327 4.285452 27 C 4.038089 4.526795 5.178832 11.552572 4.491587 28 C 5.010342 4.954128 6.520976 12.879342 5.160708 29 C 5.603921 5.081527 7.184861 13.934204 5.624044 30 C 5.332523 4.753857 6.661157 13.758778 5.454133 31 C 4.410851 4.285664 5.338138 12.518359 4.806610 32 H 2.093596 2.144069 6.857741 10.847316 1.077169 33 H 3.225082 2.145468 6.092304 12.480942 3.138945 34 H 3.454152 5.367753 1.993142 8.157961 4.693506 35 H 5.072976 5.879988 3.315346 10.917316 6.017466 36 H 7.319844 8.950334 3.339854 7.701902 8.556292 37 H 7.536422 9.447081 4.069757 5.620791 8.769203 38 H 8.765122 10.843074 5.823335 3.479609 9.938014 39 H 7.111858 9.369809 4.865104 3.484919 8.239556 40 H 5.537817 7.720475 2.495071 5.635459 6.796472 41 H 3.975161 4.881319 4.934008 10.780685 4.541427 42 H 6.516878 5.768599 8.253556 14.943452 6.392968 43 H 6.087964 5.234856 7.413551 14.645064 6.117984 44 H 3.279278 3.905401 3.766902 10.645110 4.105479 45 H 2.600899 4.193049 2.688217 8.939079 3.801601 46 H 5.621115 7.058349 2.928423 9.534950 6.702696 47 H 6.657405 7.844356 3.442938 10.479397 7.722571 48 H 5.897770 6.796856 4.135519 11.231573 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059153 4.642815 4.775070 3.904006 4.685370 18 C 6.701569 4.261748 4.243117 3.657464 4.328558 19 C 10.729661 8.843139 8.893759 8.885361 9.193363 20 C 7.539965 5.241850 5.256237 4.914149 5.440382 21 C 8.506248 6.291196 6.504406 6.129364 6.731584 22 C 9.463004 7.367321 7.566656 7.320514 7.834370 23 C 9.560928 7.552856 7.595341 7.511086 7.870383 24 C 8.713047 6.706161 6.560962 6.562509 6.804676 25 C 7.668901 5.507053 5.307308 5.204433 5.504006 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988717 3.631445 2.524608 3.556886 3.573079 28 C 4.572013 4.768036 3.792937 4.697692 4.577417 29 C 4.599152 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273608 3.084381 2.547410 3.131200 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707019 5.885210 34 H 4.664428 2.621646 1.920090 2.500078 3.033648 35 H 4.646697 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584984 5.825536 4.937372 5.690482 37 H 8.663917 6.452972 6.799765 6.301022 7.018446 38 H 10.278344 8.231737 8.528918 8.252389 8.813459 39 H 9.030797 7.163022 6.898075 7.032290 7.137698 40 H 7.144234 5.017013 4.583701 4.572025 4.725232 41 H 4.483908 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166506 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803506 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685834 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378071 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521386 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909868 12.698404 9.050875 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044167 8.467653 7.696368 10.057646 7.993665 33 H 5.482359 7.202600 7.028120 11.452168 8.018994 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830545 6.939757 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567628 9.808976 44 H 3.048887 4.665097 4.601940 9.545434 5.747011 45 H 2.623883 3.921968 3.447462 7.860569 4.309526 46 H 2.745581 4.788901 4.146489 8.476585 5.019931 47 H 2.700007 4.528849 4.396406 9.376472 5.559561 48 H 3.427346 5.714999 5.377460 10.154018 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012763 9.055332 9.014340 7.910072 6.698304 27 C 8.711418 9.628090 9.391617 8.171443 7.077121 28 C 10.088301 11.009970 10.756331 9.517863 8.443367 29 C 10.818251 11.836987 11.712193 10.533802 9.381858 30 C 10.271376 11.383817 11.419648 10.339553 9.106186 31 C 8.914010 10.045504 10.136030 9.105280 7.844626 32 H 8.885809 9.449497 9.195008 8.331453 7.694847 33 H 8.971345 10.023914 10.224392 9.401947 8.275184 34 H 5.160343 6.037529 5.860442 4.727910 3.549575 35 H 6.797826 8.060855 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100728 8.731264 7.454521 6.457866 42 H 11.893289 12.903480 12.753144 11.555300 10.422636 43 H 10.977754 12.140524 12.261846 11.232150 9.968874 44 H 6.694116 7.868443 8.214032 7.466084 6.219112 45 H 5.285850 6.338271 6.570757 5.815837 4.650911 46 H 6.373854 7.347618 7.216202 6.058006 4.837748 47 H 6.757797 7.899586 8.039812 7.069645 5.768720 48 H 7.786305 8.873267 8.855658 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174613 5.174311 5.768807 6.330398 6.324679 33 H 3.350762 4.241790 4.665127 4.386001 3.517381 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310909 9.147160 10.505853 11.120002 10.450215 38 H 10.030570 10.650323 12.032890 12.827330 12.325718 39 H 8.136505 8.216121 9.515019 10.625662 10.571215 40 H 5.880861 6.139368 7.486956 8.480744 8.301540 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042318 3.799661 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771038 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335167 5.210203 0.000000 35 H 2.797451 7.017049 4.408719 3.506188 0.000000 36 H 7.756710 9.312486 8.044092 5.277443 5.197338 37 H 9.075149 9.309782 9.028952 5.700653 6.818893 38 H 10.973156 10.250784 10.820442 7.063407 8.932380 39 H 9.408847 8.362956 9.784395 4.992152 8.045143 40 H 7.096871 7.194327 7.758595 2.737981 5.590534 41 H 3.357738 5.078001 4.935943 3.150641 4.414765 42 H 3.376615 7.020052 5.159080 6.903258 5.942121 43 H 2.128750 7.008717 3.760250 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351819 7.433070 6.367178 2.574656 3.053682 47 H 4.501208 8.585470 6.689746 3.864963 2.512794 48 H 3.200030 7.614887 5.754178 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843682 10.146954 7.394902 5.468652 42 H 10.990616 12.198385 13.898504 11.608722 9.502237 43 H 9.597977 11.071206 13.048291 11.517970 9.210523 44 H 5.527592 6.687966 8.667967 8.014705 5.811930 45 H 4.821167 5.458647 7.180069 6.351118 4.310363 46 H 5.805921 6.817178 8.371376 6.278928 3.955900 47 H 5.431200 6.953960 8.829572 7.477562 5.104171 48 H 6.719107 8.079165 9.864369 7.988277 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074927 4.773342 4.901185 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677889683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279603415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000049 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3131 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3146 1762. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000281 0.000001363 -0.000000055 2 9 0.000001287 0.000001711 0.000000635 3 9 0.000000329 0.000000343 0.000000203 4 8 -0.000000078 -0.000000207 -0.000000069 5 7 0.000001285 -0.000000494 0.000000904 6 7 0.000001177 -0.000000973 0.000000523 7 7 0.000002644 -0.000000614 0.000001249 8 7 -0.000000602 0.000000175 -0.000000470 9 7 -0.000002477 -0.000003336 -0.000001195 10 6 0.000001916 -0.000001066 0.000000787 11 6 0.000002170 -0.000000279 0.000000895 12 6 0.000001026 0.000000371 0.000000491 13 6 0.000000223 0.000000415 0.000000191 14 6 -0.000000058 0.000001111 -0.000000079 15 6 -0.000000784 0.000001327 -0.000000385 16 6 -0.000000211 0.000000870 0.000000006 17 6 -0.000000747 0.000000756 -0.000000240 18 6 -0.000000807 0.000000120 -0.000000525 19 6 -0.000002059 -0.000002767 -0.000000935 20 6 -0.000001099 -0.000000724 -0.000000515 21 6 -0.000001191 -0.000000882 -0.000000452 22 6 -0.000001582 -0.000001560 -0.000000717 23 6 -0.000001740 -0.000002125 -0.000000767 24 6 -0.000001728 -0.000001836 -0.000000824 25 6 -0.000001398 -0.000001167 -0.000000766 26 6 0.000000575 0.000000720 0.000000309 27 6 0.000000325 0.000000394 0.000000228 28 6 0.000000637 0.000000727 0.000000133 29 6 0.000001070 0.000001267 0.000000550 30 6 0.000001329 0.000001618 0.000000646 31 6 0.000001154 0.000001356 0.000000427 32 1 0.000001954 -0.000001866 0.000000942 33 1 0.000002203 0.000000561 0.000001022 34 1 -0.000000342 -0.000000347 -0.000000186 35 1 0.000000226 0.000001599 0.000000114 36 1 -0.000000713 0.000000742 -0.000000345 37 1 -0.000000960 -0.000000531 -0.000000449 38 1 -0.000001553 -0.000001734 -0.000000717 39 1 -0.000001930 -0.000002261 -0.000000942 40 1 -0.000001382 -0.000001010 -0.000000636 41 1 0.000000014 -0.000000106 0.000000027 42 1 0.000001262 0.000001480 0.000000603 43 1 0.000001695 0.000002115 0.000000788 44 1 0.000001251 0.000000739 0.000000590 45 1 0.000000713 -0.000000152 0.000000323 46 1 -0.000001086 0.000000824 -0.000000511 47 1 -0.000001055 0.000001784 -0.000000509 48 1 -0.000000601 0.000001547 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001115 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 0.000000052 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= -1.96D-11 DEPred=-1.80D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.74778943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.378531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092293 6.695098 2 9 0 -1.721944 11.017713 3.033569 3 9 0 2.311672 9.208261 -0.085588 4 8 0 1.182231 8.320718 4.471592 5 7 0 1.081385 11.279533 4.988726 6 7 0 2.355799 11.068390 5.374964 7 7 0 2.181704 13.006224 4.224075 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565065 4.010542 12.040679 10 6 0 2.971528 12.130618 4.894061 11 6 0 0.999582 12.431908 4.301563 12 6 0 0.044969 10.310226 5.235652 13 6 0 0.064273 9.133276 4.230945 14 6 0 -1.252584 8.310146 4.388835 15 6 0 -1.247087 7.079955 3.480826 16 6 0 -1.420930 7.886524 5.817142 17 6 0 -2.169444 7.369967 8.065340 18 6 0 -0.874237 7.027269 7.792969 19 6 0 2.814067 4.523577 11.322367 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192568 6.308580 10.084386 22 6 0 0.700480 5.696679 10.942105 23 6 0 1.887085 5.154649 10.438772 24 6 0 2.164394 5.234399 9.071834 25 6 0 1.261887 5.845973 8.221762 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217012 9.191701 1.985634 28 6 0 1.306604 9.651800 0.684944 29 6 0 0.400631 10.547845 0.149007 30 6 0 -0.631538 11.001400 0.958243 31 6 0 -0.717792 10.539230 2.255858 32 1 0 4.028150 12.282152 5.038561 33 1 0 0.071187 12.800425 3.897889 34 1 0 1.026351 7.880758 5.322892 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727436 7.222458 8.973525 37 1 0 -1.096429 6.741383 10.489464 38 1 0 0.491412 5.641101 12.000455 39 1 0 3.081923 4.815732 8.684653 40 1 0 1.469428 5.903033 7.163674 41 1 0 1.944183 8.496018 2.372375 42 1 0 0.507742 10.882988 -0.871670 43 1 0 -1.364383 11.708308 0.598524 44 1 0 -0.909876 10.827907 5.198367 45 1 0 0.190824 9.913842 6.237837 46 1 0 -0.389463 6.452577 3.715217 47 1 0 -2.156674 6.498625 3.621138 48 1 0 -1.184061 7.378484 2.435946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378423 3.427804 5.617155 3.005359 0.000000 6 N 6.183121 4.702413 5.768852 3.121384 1.348293 7 N 7.488911 4.539818 5.745835 4.797309 2.185601 8 N 2.551584 5.223648 7.403759 2.809681 4.514978 9 N 9.329652 12.577001 13.252684 9.030315 10.427701 10 C 7.350864 5.169977 5.811410 4.230295 2.075077 11 C 6.306638 3.318804 5.600051 4.118756 1.344191 12 C 3.965645 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790595 2.436244 3.824204 15 C 3.753785 3.991425 5.469347 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296552 17 C 1.712920 6.230974 9.481422 5.005266 5.942908 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173509 11.465312 12.342614 8.000893 9.421260 20 C 3.976222 7.543765 9.507657 4.791884 6.230388 21 C 4.690740 8.615623 10.867739 6.119006 7.231811 22 C 6.061744 9.834962 11.684912 6.998943 8.170439 23 C 6.750408 10.111263 11.286018 6.791763 8.238105 24 C 6.282667 9.220141 9.983569 5.626032 7.374845 25 C 4.970314 7.909962 9.023254 4.493828 6.325242 26 C 5.199213 2.365593 3.614185 2.346010 2.877624 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820823 2.344404 3.601030 4.776969 4.388195 31 C 5.519019 1.357241 4.053578 3.666246 3.354646 32 H 8.264889 6.219517 6.217074 4.910567 3.113062 33 H 6.230824 2.672158 5.813046 4.650949 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444968 7.120256 10.554788 6.062926 6.844385 37 H 4.413352 8.617926 11.381229 6.625812 7.456260 38 H 6.757349 10.686999 12.732259 8.021306 9.016892 39 H 7.105371 9.668323 9.838940 5.800314 7.709914 40 H 4.910264 7.307708 8.011599 3.629737 5.812722 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901741 43 H 7.252870 2.556210 4.497958 5.741225 5.043758 44 H 3.699632 2.319878 6.397016 3.345311 2.052568 45 H 3.617295 3.891600 6.706829 2.576927 2.053897 46 H 4.227861 4.804229 5.416276 2.555832 5.204298 47 H 3.541557 4.577815 6.406876 3.897639 5.934004 48 H 4.647241 3.726991 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783011 11.997303 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833378 0.000000 11 C 2.202429 1.316532 5.757193 11.721562 2.080961 12 C 2.436013 3.585712 3.288431 9.918946 3.463417 13 C 3.210068 4.413988 2.959540 9.974462 4.227991 14 C 4.647664 5.820192 2.465138 10.012344 5.717900 15 C 5.698786 6.886922 3.135378 10.288303 6.730761 16 C 4.958172 6.459734 1.300751 8.866555 6.177224 17 C 6.433839 8.090439 2.300817 7.744265 7.690930 18 C 5.710564 7.604188 1.376174 6.844785 7.016961 19 C 8.855292 11.078851 6.466606 1.158954 9.960672 20 C 6.186061 8.270716 2.455428 5.378700 7.481500 21 C 7.164400 9.210801 3.726579 4.819529 8.417073 22 C 7.911284 10.037699 4.865506 3.500824 9.117679 23 C 7.799627 10.017809 5.071412 2.586639 8.976858 24 C 6.909337 9.159822 4.230094 3.503391 8.103277 25 C 6.047689 8.252077 2.851314 4.822609 7.313907 26 C 3.657760 4.167875 4.416632 11.330325 4.285466 27 C 4.038113 4.526792 5.178828 11.552562 4.491604 28 C 5.010371 4.954131 6.520972 12.879330 5.160734 29 C 5.603951 5.081538 7.184858 13.934197 5.624075 30 C 5.332550 4.753873 6.661157 13.758778 5.454161 31 C 4.410872 4.285675 5.338140 12.518361 4.806631 32 H 2.093596 2.144069 6.857729 10.847287 1.077169 33 H 3.225081 2.145468 6.092311 12.480956 3.138945 34 H 3.454148 5.367741 1.993138 8.157959 4.693498 35 H 5.072980 5.879995 3.315346 10.917316 6.017472 36 H 7.319844 8.950356 3.339854 7.701910 8.556299 37 H 7.536510 9.447195 4.069769 5.620790 8.769303 38 H 8.765189 10.843164 5.823341 3.479609 9.938090 39 H 7.111753 9.369702 4.865096 3.484920 8.239438 40 H 5.537694 7.720357 2.495059 5.635458 6.796342 41 H 3.975181 4.881309 4.934001 10.780671 4.541438 42 H 6.516910 5.768613 8.253553 14.943443 6.393001 43 H 6.087990 5.234878 7.413553 14.645066 6.118015 44 H 3.279276 3.905404 3.766915 10.645130 4.105479 45 H 2.600894 4.193050 2.688221 8.939095 3.801598 46 H 5.621116 7.058337 2.928423 9.534944 6.702692 47 H 6.657407 7.844355 3.442934 10.479386 7.722573 48 H 5.897783 6.796855 4.135520 11.231568 6.774513 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429396 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059178 4.642832 4.775075 3.904005 4.685363 18 C 6.701584 4.261762 4.243122 3.657464 4.328553 19 C 10.729666 8.843151 8.893760 8.885360 9.193357 20 C 7.539978 5.241865 5.256241 4.914149 5.440376 21 C 8.506316 6.291249 6.504434 6.129372 6.731570 22 C 9.463063 7.367368 7.566679 7.320520 7.834357 23 C 9.560935 7.552868 7.595343 7.511086 7.870378 24 C 8.713002 6.706137 6.560942 6.562502 6.804678 25 C 7.668853 5.507023 5.307284 5.204425 5.504011 26 C 3.275486 2.527000 1.516899 2.515761 3.005632 27 C 3.988703 3.631446 2.524607 3.556883 3.573073 28 C 4.572001 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126401 6.639663 7.570833 33 H 1.077347 2.826905 3.682249 4.707016 5.885199 34 H 4.664418 2.621648 1.920090 2.500076 3.033647 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928194 5.585001 5.825541 4.937371 5.690473 37 H 8.664032 6.453060 6.799813 6.301038 7.018429 38 H 10.278435 8.231804 8.528952 8.252398 8.813442 39 H 9.030712 7.162972 6.898038 7.032278 7.137706 40 H 7.144133 5.016942 4.583649 4.572010 4.725248 41 H 4.483890 3.885450 2.719273 3.784175 3.663073 42 H 5.422490 6.151552 5.412470 6.114832 6.040422 43 H 4.452463 5.044191 4.676144 5.091803 5.453721 44 H 2.650115 1.086790 2.180973 2.666816 4.136521 45 H 3.277789 1.087552 2.157062 2.841491 4.207091 46 H 6.166493 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276218 6.743220 27 C 4.831426 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471122 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921318 9.526840 30 C 5.825332 8.127933 7.909873 12.698404 9.050879 31 C 4.495998 6.775073 6.558806 11.439567 7.717108 32 H 7.044161 8.467652 7.696360 10.057619 7.993652 33 H 5.482369 7.202635 7.028143 11.452182 8.019016 34 H 2.496698 4.242056 3.231402 7.103541 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690561 36 H 3.480042 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724492 2.720696 4.572130 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396754 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830532 6.939749 42 H 7.578837 9.968891 9.583965 13.944740 10.595663 43 H 6.468632 8.673100 8.597232 13.567631 9.808982 44 H 3.048899 4.665125 4.601964 9.545454 5.747035 45 H 2.623881 3.921981 3.447476 7.860585 4.309543 46 H 2.745581 4.788894 4.146485 8.476579 5.019925 47 H 2.700003 4.528834 4.396394 9.376461 5.559549 48 H 3.427346 5.714992 5.377456 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055352 9.014340 7.910049 6.698278 27 C 8.711435 9.628102 9.391610 8.171414 7.077091 28 C 10.088317 11.009982 10.756323 9.517833 8.443337 29 C 10.818272 11.837005 11.712189 10.533775 9.381831 30 C 10.271404 11.383841 11.419649 10.339531 9.106163 31 C 8.914041 10.045530 10.136034 9.105260 7.844604 32 H 8.885853 9.449533 9.194984 8.331368 7.694764 33 H 8.971420 10.023981 10.224408 9.401913 8.275147 34 H 5.160362 6.037544 5.860440 4.727887 3.549546 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100734 8.731252 7.454489 6.457833 42 H 11.893309 12.903496 12.753139 11.555272 10.422608 43 H 10.977786 12.140552 12.261850 11.232130 9.968853 44 H 6.694179 7.868498 8.214054 7.466070 6.219095 45 H 5.285910 6.338323 6.570774 5.815815 4.650881 46 H 6.373839 7.347603 7.216196 6.058011 4.837756 47 H 6.757767 7.899557 8.039801 7.069652 5.768731 48 H 7.786295 8.873258 8.855654 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174632 5.174336 5.768843 6.330439 6.324714 33 H 3.350739 4.241760 4.665095 4.385974 3.517361 34 H 3.182781 3.590574 4.972494 5.854397 5.615796 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262397 9.532877 9.935548 9.105928 37 H 8.310955 9.147197 10.505889 11.120045 10.450266 38 H 10.030603 10.650347 12.032914 12.827361 12.325756 39 H 8.136464 8.216074 9.514970 10.625616 10.571173 40 H 5.880810 6.139312 7.486902 8.480694 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433485 5.669943 6.125343 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799655 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771064 0.000000 33 H 2.903749 4.150578 0.000000 34 H 4.417716 5.335158 5.210192 0.000000 35 H 2.797454 7.017055 4.408723 3.506185 0.000000 36 H 7.756719 9.312486 8.044133 5.277442 5.197338 37 H 9.075202 9.309876 9.029075 5.700688 6.818913 38 H 10.973195 10.250856 10.820540 7.063431 8.932392 39 H 9.408809 8.362821 9.784323 4.992114 8.045131 40 H 7.096825 7.194187 7.758509 2.737917 5.590518 41 H 3.357738 5.078019 4.935913 3.150637 4.414765 42 H 3.376615 7.020097 5.159054 6.903256 5.942123 43 H 2.128750 7.008755 3.760238 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528480 2.456105 45 H 4.131931 4.666072 3.717800 2.380895 3.252344 46 H 4.351811 7.433067 6.367161 2.574655 3.053682 47 H 4.501207 8.585472 6.689742 3.864959 2.512795 48 H 3.200024 7.614901 5.754161 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843710 10.146971 7.394851 5.468593 42 H 10.990619 12.198427 13.898534 11.608674 9.502187 43 H 9.597989 11.071262 13.048333 11.517931 9.210478 44 H 5.527621 6.688063 8.668042 8.014668 5.811876 45 H 4.821180 5.458741 7.180141 6.351070 4.310289 46 H 5.805914 6.817158 8.371356 6.278940 3.955924 47 H 5.431183 6.953917 8.829533 7.477581 5.104206 48 H 6.719099 8.079155 9.864357 7.988283 5.618663 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233620 4.705341 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187644 4.649094 4.322117 47 H 4.729273 6.819610 6.074925 4.773347 4.901180 48 H 3.322474 5.107256 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673339382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275053181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000055 -0.000007 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2395 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3055 761. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000171 0.000001452 -0.000000176 2 9 0.000001367 0.000001680 0.000000602 3 9 0.000000415 0.000000331 0.000000143 4 8 -0.000000139 -0.000000198 -0.000000025 5 7 0.000001669 -0.000000037 0.000000433 6 7 0.000001549 -0.000001132 0.000000783 7 7 0.000002072 -0.000000747 0.000000962 8 7 -0.000000673 0.000000153 -0.000000105 9 7 -0.000002319 -0.000003373 -0.000001042 10 6 0.000001905 -0.000001474 0.000001041 11 6 0.000001956 0.000000201 0.000001086 12 6 0.000000860 0.000000024 0.000000389 13 6 0.000000440 0.000000483 0.000000109 14 6 -0.000000170 0.000001108 -0.000000031 15 6 -0.000000738 0.000001337 -0.000000336 16 6 -0.000000490 0.000000814 -0.000000355 17 6 -0.000000467 0.000000589 -0.000000350 18 6 -0.000000780 -0.000000016 -0.000000202 19 6 -0.000002179 -0.000002809 -0.000001037 20 6 -0.000001176 -0.000000617 -0.000000549 21 6 -0.000001173 -0.000000862 -0.000000690 22 6 -0.000001442 -0.000001555 -0.000000684 23 6 -0.000001858 -0.000001993 -0.000000928 24 6 -0.000001768 -0.000001909 -0.000000838 25 6 -0.000001466 -0.000001188 -0.000000554 26 6 0.000000616 0.000000768 0.000000240 27 6 0.000000400 0.000000407 0.000000097 28 6 0.000000572 0.000000618 0.000000452 29 6 0.000001094 0.000001317 0.000000456 30 6 0.000001308 0.000001658 0.000000582 31 6 0.000000978 0.000001360 0.000000586 32 1 0.000002036 -0.000001838 0.000000945 33 1 0.000002343 0.000000496 0.000001121 34 1 -0.000000340 -0.000000313 -0.000000130 35 1 0.000000243 0.000001635 0.000000097 36 1 -0.000000672 0.000000749 -0.000000313 37 1 -0.000000939 -0.000000460 -0.000000443 38 1 -0.000001517 -0.000001698 -0.000000713 39 1 -0.000002008 -0.000002264 -0.000000897 40 1 -0.000001400 -0.000001047 -0.000000669 41 1 -0.000000039 -0.000000054 -0.000000040 42 1 0.000001257 0.000001499 0.000000573 43 1 0.000001694 0.000002114 0.000000798 44 1 0.000001188 0.000000708 0.000000555 45 1 0.000000761 -0.000000079 0.000000375 46 1 -0.000001106 0.000000814 -0.000000527 47 1 -0.000001088 0.000001775 -0.000000509 48 1 -0.000000604 0.000001574 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000060 Search for a local minimum. Step number 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= 3.87D-11 DEPred=-2.38D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.23048270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.82871. Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R38 2.04134 0.00000 -0.00000 0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 0.00000 2.62840 R44 2.62618 0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 -0.00000 0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 -0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 0.00000 1.86516 A24 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 -0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 -0.00000 0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 0.00000 1.91643 A34 1.92849 -0.00000 -0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 -0.00000 0.00000 -0.00000 1.89574 A38 1.89502 0.00000 -0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 -0.00000 0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 -0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 -0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 -0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 -0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 -0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 -0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 0.00000 2.09090 A57 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A58 2.09660 0.00000 -0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10080 A63 2.10764 0.00000 -0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 -0.00000 0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 0.00000 2.10214 A67 2.13569 -0.00000 -0.00000 0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 A69 2.08965 0.00000 -0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 -0.00000 0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 -0.00000 0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 -0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A80 2.08286 -0.00000 -0.00000 0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 -0.00000 0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 -0.00000 0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00001 -0.00001 0.00000 3.13446 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00001 -3.11575 D5 1.20418 -0.00000 -0.00000 -0.00000 -0.00001 1.20417 D6 -0.89368 0.00000 -0.00000 -0.00000 -0.00001 -0.89368 D7 -2.97416 -0.00000 -0.00000 -0.00000 -0.00001 -2.97417 D8 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00637 D9 3.07664 -0.00000 -0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 -0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 -0.00000 0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00001 0.00000 0.00001 -1.37706 D15 2.76819 0.00000 0.00001 0.00000 0.00001 2.76820 D16 0.71941 0.00000 0.00001 0.00000 0.00001 0.71943 D17 1.67888 0.00000 0.00001 0.00000 0.00001 1.67889 D18 -0.45904 0.00000 0.00001 0.00000 0.00001 -0.45903 D19 -2.50782 0.00000 0.00001 0.00000 0.00001 -2.50781 D20 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 -0.00000 0.00000 3.13088 D22 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 -0.00000 0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 -0.00001 0.00000 -0.00000 -3.14013 D28 0.01029 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D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 -0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.641774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092270 6.695085 2 9 0 -1.721944 11.017709 3.033577 3 9 0 2.311681 9.208286 -0.085587 4 8 0 1.182235 8.320711 4.471587 5 7 0 1.081379 11.279530 4.988729 6 7 0 2.355799 11.068386 5.374947 7 7 0 2.181681 13.006236 4.224089 8 7 0 -0.474761 7.323554 6.509808 9 7 0 3.565058 4.010554 12.040692 10 6 0 2.971517 12.130623 4.894051 11 6 0 0.999562 12.431913 4.301585 12 6 0 0.044970 10.310214 5.235656 13 6 0 0.064277 9.133270 4.230943 14 6 0 -1.252580 8.310137 4.388828 15 6 0 -1.247079 7.079949 3.480815 16 6 0 -1.420928 7.886511 5.817133 17 6 0 -2.169447 7.369947 8.065329 18 6 0 -0.874237 7.027260 7.792962 19 6 0 2.814062 4.523585 11.322377 20 6 0 0.071304 6.388392 8.713536 21 6 0 -0.192541 6.308641 10.084392 22 6 0 0.700506 5.696743 10.942115 23 6 0 1.887082 5.154654 10.438777 24 6 0 2.164365 5.234342 9.071830 25 6 0 1.261859 5.845913 8.221754 26 6 0 0.183831 9.635117 2.804466 27 6 0 1.217018 9.191710 1.985634 28 6 0 1.306611 9.651817 0.684948 29 6 0 0.400636 10.547864 0.149015 30 6 0 -0.631535 11.001412 0.958252 31 6 0 -0.717789 10.539233 2.255864 32 1 0 4.028141 12.282160 5.038539 33 1 0 0.071160 12.800433 3.897927 34 1 0 1.026358 7.880751 5.322888 35 1 0 -2.084113 8.960743 4.117924 36 1 0 -2.727441 7.222430 8.973511 37 1 0 -1.096376 6.741494 10.489472 38 1 0 0.491460 5.641214 12.000472 39 1 0 3.081871 4.815630 8.684646 40 1 0 1.469379 5.902926 7.163659 41 1 0 1.944191 8.496026 2.372371 42 1 0 0.507748 10.883014 -0.871660 43 1 0 -1.364381 11.708320 0.598537 44 1 0 -0.909878 10.827890 5.198377 45 1 0 0.190831 9.913827 6.237839 46 1 0 -0.389457 6.452571 3.715207 47 1 0 -2.156667 6.498619 3.621120 48 1 0 -1.184048 7.378482 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832636 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654754 4.216151 4.778208 0.000000 5 N 5.378427 3.427796 5.617150 3.005364 0.000000 6 N 6.183133 4.702401 5.768825 3.121383 1.348293 7 N 7.488911 4.539806 5.745835 4.797321 2.185601 8 N 2.551585 5.223642 7.403763 2.809680 4.514975 9 N 9.329649 12.576992 13.252699 9.030319 10.427697 10 C 7.350872 5.169963 5.811388 4.230300 2.075077 11 C 6.306634 3.318797 5.600062 4.118769 1.344191 12 C 3.965648 2.910616 5.887941 2.415636 1.440378 13 C 3.993363 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790597 2.436244 3.824204 15 C 3.753784 3.991425 5.469352 2.902186 5.033090 16 C 1.732903 4.200381 7.107852 2.962344 4.296553 17 C 1.712920 6.230967 9.481425 5.005268 5.942909 18 C 2.538949 6.268495 8.773738 4.115048 5.456185 19 C 8.173506 11.465304 12.342627 8.000896 9.421256 20 C 3.976221 7.543755 9.507663 4.791884 6.230382 21 C 4.690739 8.615590 10.867729 6.118988 7.231763 22 C 6.061743 9.834933 11.684906 6.998929 8.170396 23 C 6.750405 10.111254 11.286029 6.791766 8.238099 24 C 6.282664 9.220153 9.983597 5.626054 7.374880 25 C 4.970311 7.909977 9.023281 4.493853 6.325284 26 C 5.199213 2.365593 3.614185 2.346011 2.877619 27 C 6.351658 3.615239 2.342758 2.634352 3.660051 28 C 7.500377 4.068644 1.341868 4.015713 4.606811 29 C 7.731753 3.612035 2.345549 4.925012 4.941820 30 C 6.820821 2.344404 3.601030 4.776969 4.388185 31 C 5.519017 1.357241 4.053578 3.666246 3.354638 32 H 8.264901 6.219500 6.217041 4.910569 3.113062 33 H 6.230812 2.672158 5.813074 4.650965 2.126861 34 H 4.165296 4.757585 5.715418 0.970864 3.415609 35 H 2.839519 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120252 10.554792 6.062929 6.844389 37 H 4.413350 8.617872 11.381203 6.625778 7.456175 38 H 6.757349 10.686957 12.732243 8.021283 9.016825 39 H 7.105368 9.668351 9.838984 5.800352 7.709979 40 H 4.910260 7.307744 8.011644 3.629791 5.812807 41 H 6.505547 4.498513 2.585328 2.240094 3.916333 42 H 8.755661 4.498949 2.583950 5.964111 5.901731 43 H 7.252867 2.556210 4.497958 5.741225 5.043748 44 H 3.699628 2.319880 6.397017 3.345311 2.052568 45 H 3.617306 3.891601 6.706825 2.576926 2.053898 46 H 4.227858 4.804230 5.416285 2.555831 5.204301 47 H 3.541555 4.577812 6.406880 3.897638 5.934004 48 H 4.647240 3.726993 4.682561 3.260516 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676382 0.000000 9 N 9.783019 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833388 0.000000 11 C 2.202429 1.316532 5.757189 11.721555 2.080961 12 C 2.436013 3.585712 3.288423 9.918935 3.463417 13 C 3.210062 4.413991 2.959537 9.974461 4.227988 14 C 4.647662 5.820191 2.465138 10.012346 5.717898 15 C 5.698780 6.886924 3.135382 10.288312 6.730757 16 C 4.958178 6.459734 1.300751 8.866555 6.177228 17 C 6.433852 8.090438 2.300817 7.744262 7.690940 18 C 5.710571 7.604186 1.376174 6.844784 7.016967 19 C 8.855300 11.078852 6.466606 1.158954 9.960682 20 C 6.186067 8.270712 2.455428 5.378699 7.481505 21 C 7.164362 9.210747 3.726573 4.819529 8.417029 22 C 7.911251 10.037651 4.865502 3.500823 9.117641 23 C 7.799634 10.017808 5.071412 2.586639 8.976867 24 C 6.909389 9.159870 4.230099 3.503391 8.103334 25 C 6.047746 8.252129 2.851320 4.822609 7.313968 26 C 3.657743 4.167874 4.416631 11.330326 4.285453 27 C 4.038091 4.526794 5.178830 11.552570 4.491589 28 C 5.010345 4.954128 6.520974 12.879339 5.160712 29 C 5.603925 5.081529 7.184859 13.934202 5.624049 30 C 5.332527 4.753860 6.661155 13.758778 5.454137 31 C 4.410853 4.285666 5.338136 12.518358 4.806613 32 H 2.093596 2.144069 6.857735 10.847306 1.077169 33 H 3.225081 2.145468 6.092303 12.480942 3.138945 34 H 3.454148 5.367749 1.993139 8.157960 4.693502 35 H 5.072976 5.879990 3.315346 10.917316 6.017467 36 H 7.319861 8.950358 3.339854 7.701902 8.556312 37 H 7.536436 9.447099 4.069757 5.620791 8.769219 38 H 8.765131 10.843086 5.823335 3.479609 9.938024 39 H 7.111838 9.369789 4.865104 3.484919 8.239534 40 H 5.537797 7.720457 2.495072 5.635459 6.796451 41 H 3.975163 4.881316 4.934005 10.780682 4.541427 42 H 6.516883 5.768602 8.253554 14.943450 6.392973 43 H 6.087968 5.234861 7.413550 14.645064 6.117989 44 H 3.279278 3.905402 3.766902 10.645112 4.105479 45 H 2.600899 4.193050 2.688214 8.939080 3.801600 46 H 5.621114 7.058345 2.928427 9.534954 6.702693 47 H 6.657404 7.844355 3.442941 10.479399 7.722571 48 H 5.897770 6.796854 4.135522 11.231576 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505243 1.499285 2.477731 17 C 7.059171 4.642829 4.775075 3.904006 4.685364 18 C 6.701576 4.261754 4.243119 3.657464 4.328556 19 C 10.729659 8.843139 8.893758 8.885361 9.193365 20 C 7.539969 5.241854 5.256238 4.914150 5.440382 21 C 8.506259 6.291204 6.504410 6.129365 6.731582 22 C 9.463012 7.367328 7.566659 7.320515 7.834370 23 C 9.560927 7.552857 7.595341 7.511087 7.870385 24 C 8.713038 6.706157 6.560959 6.562509 6.804679 25 C 7.668894 5.507049 5.307305 5.204433 5.504010 26 C 3.275493 2.526999 1.516899 2.515761 3.005633 27 C 3.988714 3.631445 2.524607 3.556885 3.573076 28 C 4.572010 4.768036 3.792937 4.697690 4.577413 29 C 4.599151 5.104595 4.333169 5.071150 5.083531 30 C 3.985559 4.385384 3.832051 4.404260 4.703199 31 C 3.273608 3.084382 2.547410 3.131199 3.707735 32 H 3.120547 4.448941 5.126396 6.639661 7.570828 33 H 1.077347 2.826905 3.682259 4.707019 5.885208 34 H 4.664425 2.621645 1.920090 2.500079 3.033650 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928188 5.585001 5.825543 4.937372 5.690473 37 H 8.663935 6.452985 6.799771 6.301023 7.018442 38 H 10.278357 8.231746 8.528922 8.252390 8.813457 39 H 9.030782 7.163014 6.898069 7.032290 7.137704 40 H 7.144219 5.017004 4.583694 4.572024 4.725238 41 H 4.483904 3.885449 2.719273 3.784177 3.663076 42 H 5.422493 6.151550 5.412470 6.114833 6.040426 43 H 4.452458 5.044189 4.676144 5.091802 5.453723 44 H 2.650111 1.086790 2.180973 2.666813 4.136519 45 H 3.277787 1.087552 2.157062 2.841496 4.207093 46 H 6.166503 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717002 6.598901 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835237 6.192382 5.727610 10.276219 6.743218 27 C 4.831428 7.193724 6.540891 10.560147 7.378070 28 C 6.074134 8.471124 7.884685 11.904876 8.754094 29 C 6.521385 8.909125 8.511750 12.921322 9.526840 30 C 5.825330 8.127930 7.909870 12.698403 9.050876 31 C 4.495996 6.775070 6.558802 11.439565 7.717103 32 H 7.044167 8.467667 7.696370 10.057638 7.993663 33 H 5.482363 7.202619 7.028128 11.452168 8.018999 34 H 2.496702 4.242060 3.231404 7.103542 3.825670 35 H 2.116862 4.256751 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854062 7.113357 6.283599 9.830542 6.939755 42 H 7.578837 9.968890 9.583965 13.944746 10.595663 43 H 6.468629 8.673096 8.597227 13.567628 9.808977 44 H 3.048892 4.665115 4.601948 9.545436 5.747017 45 H 2.623885 3.921984 3.447469 7.860570 4.309530 46 H 2.745581 4.788894 4.146488 8.476588 5.019932 47 H 2.700005 4.528838 4.396402 9.376474 5.559560 48 H 3.427346 5.714994 5.377459 10.154021 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012766 9.055334 9.014339 7.910068 6.698300 27 C 8.711420 9.628091 9.391615 8.171438 7.077116 28 C 10.088302 11.009971 10.756329 9.517858 8.443362 29 C 10.818253 11.836989 11.712192 10.533797 9.381853 30 C 10.271380 11.383820 11.419647 10.339549 9.106183 31 C 8.914014 10.045508 10.136030 9.105277 7.844623 32 H 8.885815 9.449501 9.195001 8.331436 7.694832 33 H 8.971357 10.023924 10.224393 9.401941 8.275179 34 H 5.160345 6.037531 5.860441 4.727907 3.549570 35 H 6.797826 8.060856 8.379134 7.515106 6.143218 36 H 2.914582 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296116 9.100728 8.731262 7.454516 6.457860 42 H 11.893291 12.903481 12.753143 11.555296 10.422631 43 H 10.977759 12.140528 12.261846 11.232147 9.968871 44 H 6.694126 7.868451 8.214036 7.466082 6.219111 45 H 5.285860 6.338279 6.570759 5.815833 4.650908 46 H 6.373854 7.347618 7.216204 6.058011 4.837752 47 H 6.757793 7.899583 8.039813 7.069650 5.768724 48 H 7.786304 8.873267 8.855660 7.735909 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174314 5.768812 6.330404 6.324684 33 H 3.350758 4.241785 4.665121 4.385997 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235584 8.262400 9.532879 9.935548 9.105927 37 H 8.310914 9.147164 10.505856 11.120007 10.450221 38 H 10.030574 10.650326 12.032892 12.827334 12.325723 39 H 8.136499 8.216114 9.515012 10.625655 10.571208 40 H 5.880854 6.139359 7.486947 8.480737 8.301534 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359570 3.615946 4.721684 5.487568 5.324599 47 H 3.997809 4.616201 5.527935 5.915378 5.449040 48 H 2.664452 3.042316 3.799657 4.217370 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771042 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335162 5.210200 0.000000 35 H 2.797452 7.017050 4.408720 3.506188 0.000000 36 H 7.756718 9.312505 8.044118 5.277446 5.197339 37 H 9.075155 9.309797 9.028972 5.700657 6.818894 38 H 10.973161 10.250794 10.820457 7.063410 8.932380 39 H 9.408841 8.362930 9.784382 4.992146 8.045143 40 H 7.096865 7.194304 7.758583 2.737973 5.590533 41 H 3.357738 5.078002 4.935938 3.150640 4.414765 42 H 3.376615 7.020059 5.159076 6.903258 5.942121 43 H 2.128750 7.008724 3.760248 6.533407 4.522529 44 H 2.962871 5.150192 2.558228 3.528475 2.456104 45 H 4.131930 4.666076 3.717795 2.380890 3.252350 46 H 4.351815 7.433067 6.367174 2.574659 3.053682 47 H 4.501206 8.585468 6.689745 3.864965 2.512794 48 H 3.200027 7.614887 5.754173 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843684 10.146955 7.394894 5.468643 42 H 10.990619 12.198389 13.898507 11.608714 9.502229 43 H 9.597986 11.071213 13.048296 11.517964 9.210517 44 H 5.527614 6.687981 8.667978 8.014700 5.811924 45 H 4.821186 5.458661 7.180079 6.351110 4.310354 46 H 5.805912 6.817175 8.371375 6.278935 3.955907 47 H 5.431185 6.953953 8.829567 7.477569 5.104179 48 H 6.719100 8.079163 9.864369 7.988283 5.618657 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380064 6.439965 6.187650 4.649092 4.322118 47 H 4.729276 6.819611 6.074924 4.773344 4.901185 48 H 3.322473 5.107260 4.707021 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675284867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276998661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000039 0.000012 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000055 0.000004 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3002 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3163 438. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000082 0.000001314 -0.000000098 2 9 0.000001327 0.000001705 0.000000609 3 9 0.000000348 0.000000346 0.000000193 4 8 -0.000000073 -0.000000159 -0.000000038 5 7 0.000001510 -0.000000299 0.000000691 6 7 0.000001358 -0.000001040 0.000000714 7 7 0.000002380 -0.000000740 0.000001086 8 7 -0.000000551 0.000000117 -0.000000526 9 7 -0.000002385 -0.000003364 -0.000001104 10 6 0.000001881 -0.000001224 0.000000897 11 6 0.000002036 -0.000000001 0.000000977 12 6 0.000000987 0.000000252 0.000000412 13 6 0.000000278 0.000000398 0.000000149 14 6 -0.000000084 0.000001146 0.000000001 15 6 -0.000000807 0.000001302 -0.000000360 16 6 -0.000000569 0.000000930 -0.000000238 17 6 -0.000000697 0.000000796 -0.000000320 18 6 -0.000000955 0.000000012 -0.000000161 19 6 -0.000002294 -0.000002657 -0.000001163 20 6 -0.000001109 -0.000000663 -0.000000475 21 6 -0.000001213 -0.000000972 -0.000000436 22 6 -0.000001419 -0.000001594 -0.000000762 23 6 -0.000001725 -0.000002118 -0.000000763 24 6 -0.000001743 -0.000001903 -0.000000668 25 6 -0.000001259 -0.000001160 -0.000000685 26 6 0.000000613 0.000000750 0.000000259 27 6 0.000000361 0.000000391 0.000000171 28 6 0.000000652 0.000000662 0.000000231 29 6 0.000001064 0.000001298 0.000000525 30 6 0.000001303 0.000001644 0.000000631 31 6 0.000001055 0.000001381 0.000000469 32 1 0.000001995 -0.000001866 0.000000949 33 1 0.000002264 0.000000537 0.000001075 34 1 -0.000000338 -0.000000340 -0.000000165 35 1 0.000000265 0.000001596 0.000000126 36 1 -0.000000656 0.000000766 -0.000000337 37 1 -0.000000962 -0.000000516 -0.000000465 38 1 -0.000001551 -0.000001714 -0.000000755 39 1 -0.000001988 -0.000002237 -0.000000935 40 1 -0.000001393 -0.000001019 -0.000000700 41 1 -0.000000012 -0.000000083 0.000000004 42 1 0.000001266 0.000001490 0.000000582 43 1 0.000001701 0.000002111 0.000000793 44 1 0.000001239 0.000000717 0.000000584 45 1 0.000000726 -0.000000143 0.000000348 46 1 -0.000001085 0.000000812 -0.000000527 47 1 -0.000001056 0.000001782 -0.000000508 48 1 -0.000000602 0.000001556 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003364 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000038 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.73D-11 DEPred=-2.64D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.38699099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.821142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092290 6.695096 2 9 0 -1.721941 11.017716 3.033573 3 9 0 2.311671 9.208264 -0.085590 4 8 0 1.182231 8.320712 4.471589 5 7 0 1.081387 11.279529 4.988726 6 7 0 2.355804 11.068383 5.374954 7 7 0 2.181701 13.006224 4.224077 8 7 0 -0.474766 7.323559 6.509813 9 7 0 3.565067 4.010553 12.040683 10 6 0 2.971529 12.130614 4.894052 11 6 0 0.999579 12.431908 4.301571 12 6 0 0.044972 10.310220 5.235653 13 6 0 0.064274 9.133273 4.230944 14 6 0 -1.252585 8.310144 4.388834 15 6 0 -1.247090 7.079954 3.480823 16 6 0 -1.420932 7.886521 5.817140 17 6 0 -2.169446 7.369964 8.065338 18 6 0 -0.874239 7.027267 7.792968 19 6 0 2.814069 4.523585 11.322370 20 6 0 0.071302 6.388395 8.713539 21 6 0 -0.192570 6.308579 10.084386 22 6 0 0.700479 5.696681 10.942105 23 6 0 1.887085 5.154654 10.438773 24 6 0 2.164395 5.234404 9.071836 25 6 0 1.261887 5.845975 8.221763 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217012 9.191700 1.985632 28 6 0 1.306604 9.651802 0.684944 29 6 0 0.400633 10.547850 0.149010 30 6 0 -0.631535 11.001406 0.958247 31 6 0 -0.717789 10.539232 2.255860 32 1 0 4.028153 12.282147 5.038546 33 1 0 0.071181 12.800428 3.897906 34 1 0 1.026351 7.880752 5.322890 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727439 7.222457 8.973523 37 1 0 -1.096432 6.741380 10.489463 38 1 0 0.491410 5.641103 12.000455 39 1 0 3.081925 4.815739 8.684656 40 1 0 1.469430 5.903035 7.163675 41 1 0 1.944182 8.496015 2.372372 42 1 0 0.507744 10.882996 -0.871666 43 1 0 -1.364379 11.708315 0.598530 44 1 0 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6.230972 9.481423 5.005267 5.942908 18 C 2.538949 6.268502 8.773736 4.115048 5.456187 19 C 8.173509 11.465307 12.342615 8.000891 9.421253 20 C 3.976223 7.543762 9.507659 4.791884 6.230385 21 C 4.690740 8.615620 10.867741 6.119007 7.231809 22 C 6.061744 9.834959 11.684913 6.998943 8.170435 23 C 6.750408 10.111259 11.286020 6.791762 8.238099 24 C 6.282667 9.220137 9.983571 5.626030 7.374838 25 C 4.970315 7.909959 9.023256 4.493826 6.325237 26 C 5.199213 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941825 30 C 6.820824 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264894 6.219508 6.217059 4.910568 3.113062 33 H 6.230818 2.672157 5.813061 4.650957 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415609 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444968 7.120254 10.554789 6.062927 6.844384 37 H 4.413352 8.617924 11.381231 6.625814 7.456260 38 H 6.757349 10.686995 12.732261 8.021307 9.016888 39 H 7.105372 9.668319 9.838942 5.800312 7.709906 40 H 4.910265 7.307705 8.011601 3.629735 5.812716 41 H 6.505545 4.498513 2.585328 2.240093 3.916335 42 H 8.755662 4.498949 2.583950 5.964110 5.901737 43 H 7.252870 2.556210 4.497958 5.741225 5.043753 44 H 3.699630 2.319880 6.397017 3.345311 2.052568 45 H 3.617300 3.891601 6.706827 2.576926 2.053897 46 H 4.227860 4.804231 5.416280 2.555833 5.204301 47 H 3.541556 4.577815 6.406878 3.897639 5.934005 48 H 4.647241 3.726993 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676383 0.000000 9 N 9.783007 11.997296 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833374 0.000000 11 C 2.202429 1.316532 5.757192 11.721552 2.080961 12 C 2.436013 3.585712 3.288428 9.918936 3.463417 13 C 3.210066 4.413989 2.959539 9.974459 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698784 6.886923 3.135380 10.288308 6.730760 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433845 8.090438 2.300817 7.744265 7.690934 18 C 5.710568 7.604188 1.376174 6.844785 7.016964 19 C 8.855289 11.078845 6.466606 1.158954 9.960670 20 C 6.186064 8.270714 2.455429 5.378700 7.481502 21 C 7.164405 9.210799 3.726579 4.819529 8.417076 22 C 7.911286 10.037696 4.865506 3.500823 9.117681 23 C 7.799626 10.017804 5.071412 2.586639 8.976857 24 C 6.909333 9.159817 4.230095 3.503390 8.103274 25 C 6.047687 8.252073 2.851314 4.822609 7.313906 26 C 3.657753 4.167874 4.416632 11.330322 4.285461 27 C 4.038105 4.526793 5.178829 11.552562 4.491598 28 C 5.010361 4.954130 6.520973 12.879330 5.160724 29 C 5.603940 5.081533 7.184859 13.934195 5.624062 30 C 5.332540 4.753866 6.661157 13.758774 5.454149 31 C 4.410864 4.285670 5.338139 12.518357 4.806622 32 H 2.093596 2.144069 6.857732 10.847287 1.077169 33 H 3.225081 2.145468 6.092308 12.480944 3.138945 34 H 3.454150 5.367745 1.993139 8.157957 4.693501 35 H 5.072979 5.879992 3.315346 10.917315 6.017470 36 H 7.319850 8.950354 3.339854 7.701910 8.556303 37 H 7.536517 9.447195 4.069769 5.620789 8.769309 38 H 8.765192 10.843161 5.823341 3.479609 9.938093 39 H 7.111747 9.369697 4.865096 3.484920 8.239434 40 H 5.537689 7.720354 2.495059 5.635458 6.796339 41 H 3.975175 4.881313 4.934002 10.780671 4.541434 42 H 6.516898 5.768607 8.253554 14.943442 6.392988 43 H 6.087980 5.234868 7.413553 14.645062 6.118002 44 H 3.279277 3.905403 3.766909 10.645117 4.105479 45 H 2.600896 4.193050 2.688218 8.939083 3.801599 46 H 5.621117 7.058341 2.928425 9.534949 6.702694 47 H 6.657407 7.844355 3.442937 10.479394 7.722572 48 H 5.897778 6.796855 4.135520 11.231572 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477730 17 C 7.059174 4.642830 4.775075 3.904005 4.685363 18 C 6.701581 4.261759 4.243121 3.657464 4.328555 19 C 10.729657 8.843142 8.893757 8.885360 9.193361 20 C 7.539974 5.241860 5.256240 4.914150 5.440379 21 C 8.506310 6.291245 6.504433 6.129372 6.731573 22 C 9.463056 7.367362 7.566677 7.320520 7.834360 23 C 9.560928 7.552861 7.595340 7.511086 7.870382 24 C 8.712995 6.706129 6.560939 6.562502 6.804683 25 C 7.668848 5.507016 5.307282 5.204426 5.504015 26 C 3.275490 2.527000 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573075 28 C 4.572007 4.768038 3.792937 4.697690 4.577411 29 C 4.599150 5.104597 4.333169 5.071151 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682254 4.707018 5.885203 34 H 4.664422 2.621647 1.920090 2.500077 3.033648 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928188 5.584999 5.825541 4.937371 5.690474 37 H 8.664028 6.453057 6.799813 6.301038 7.018430 38 H 10.278428 8.231798 8.528950 8.252398 8.813444 39 H 9.030705 7.162963 6.898034 7.032278 7.137711 40 H 7.144129 5.016934 4.583646 4.572010 4.725253 41 H 4.483898 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166498 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712554 3.018465 2.496354 3.709270 1.398292 22 C 5.963309 4.394558 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935164 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276216 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378068 28 C 6.074134 8.471123 7.884685 11.904868 8.754092 29 C 6.521386 8.909126 8.511751 12.921317 9.526840 30 C 5.825332 8.127932 7.909873 12.698401 9.050878 31 C 4.495998 6.775072 6.558806 11.439564 7.717106 32 H 7.044164 8.467659 7.696366 10.057620 7.993657 33 H 5.482366 7.202627 7.028137 11.452171 8.019008 34 H 2.496700 4.242057 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596157 2.931928 37 H 4.821541 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830532 6.939751 42 H 7.578838 9.968891 9.583966 13.944739 10.595663 43 H 6.468632 8.673099 8.597231 13.567627 9.808981 44 H 3.048896 4.665120 4.601957 9.545443 5.747026 45 H 2.623883 3.921982 3.447473 7.860574 4.309537 46 H 2.745581 4.788894 4.146487 8.476584 5.019928 47 H 2.700004 4.528835 4.396398 9.376469 5.559554 48 H 3.427346 5.714993 5.377458 10.154018 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014338 7.910047 6.698277 27 C 8.711436 9.628103 9.391610 8.171414 7.077091 28 C 10.088318 11.009983 10.756323 9.517834 8.443338 29 C 10.818272 11.837004 11.712188 10.533774 9.381831 30 C 10.271403 11.383839 11.419647 10.339529 9.106162 31 C 8.914039 10.045528 10.136031 9.105258 7.844602 32 H 8.885860 9.449539 9.194987 8.331369 7.694765 33 H 8.971410 10.023970 10.224398 9.401905 8.275140 34 H 5.160363 6.037544 5.860439 4.727885 3.549544 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914575 4.237208 5.264656 5.281294 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392033 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296129 9.100736 8.731254 7.454490 6.457834 42 H 11.893310 12.903496 12.753138 11.555272 10.422609 43 H 10.977784 12.140549 12.261847 11.232128 9.968851 44 H 6.694170 7.868488 8.214043 7.466060 6.219085 45 H 5.285905 6.338316 6.570764 5.815804 4.650871 46 H 6.373842 7.347606 7.216200 6.058016 4.837760 47 H 6.757771 7.899563 8.039808 7.069661 5.768739 48 H 7.786297 8.873260 8.855657 7.735911 6.465831 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174326 5.768829 6.330422 6.324700 33 H 3.350748 4.241773 4.665109 4.385985 3.517369 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105927 37 H 8.310955 9.147198 10.505890 11.120045 10.450265 38 H 10.030602 10.650348 12.032914 12.827360 12.325754 39 H 8.136462 8.216073 9.514971 10.625615 10.571171 40 H 5.880808 6.139312 7.486903 8.480694 8.301492 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359568 3.615943 4.721679 5.487564 5.324597 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335161 5.210196 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756718 9.312493 8.044123 5.277444 5.197338 37 H 9.075201 9.309886 9.029065 5.700689 6.818913 38 H 10.973193 10.250863 10.820528 7.063432 8.932391 39 H 9.408806 8.362818 9.784315 4.992110 8.045130 40 H 7.096823 7.194185 7.758504 2.737914 5.590518 41 H 3.357738 5.078013 4.935926 3.150638 4.414764 42 H 3.376615 7.020079 5.159065 6.903256 5.942123 43 H 2.128750 7.008739 3.760243 6.533407 4.522532 44 H 2.962871 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666074 3.717798 2.380893 3.252347 46 H 4.351814 7.433068 6.367168 2.574657 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512795 48 H 3.200027 7.614895 5.754168 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692972 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843713 10.146973 7.394852 5.468594 42 H 10.990619 12.198427 13.898533 11.608675 9.502187 43 H 9.597987 11.071260 13.048330 11.517928 9.210477 44 H 5.527615 6.688056 8.668033 8.014657 5.811867 45 H 4.821180 5.458739 7.180135 6.351058 4.310279 46 H 5.805914 6.817159 8.371359 6.278946 3.955930 47 H 5.431185 6.953920 8.829539 7.477590 5.104214 48 H 6.719100 8.079156 9.864359 7.988287 5.618667 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182253 6.118875 1.768489 0.000000 46 H 3.380059 6.439961 6.187648 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773345 4.901182 48 H 3.322473 5.107259 4.707020 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674929020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276642790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000049 -0.000005 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3426 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3058 757. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000320 0.000001506 -0.000000160 2 9 0.000001351 0.000001658 0.000000632 3 9 0.000000417 0.000000325 0.000000141 4 8 -0.000000141 -0.000000235 -0.000000059 5 7 0.000001477 -0.000000068 0.000000654 6 7 0.000001461 -0.000001139 0.000000621 7 7 0.000002191 -0.000000614 0.000001144 8 7 -0.000000665 0.000000140 0.000000013 9 7 -0.000002321 -0.000003385 -0.000001048 10 6 0.000001945 -0.000001392 0.000000964 11 6 0.000002075 -0.000000061 0.000000890 12 6 0.000000859 0.000000091 0.000000437 13 6 0.000000431 0.000000516 0.000000124 14 6 -0.000000136 0.000001043 -0.000000103 15 6 -0.000000709 0.000001367 -0.000000359 16 6 -0.000000281 0.000000788 -0.000000165 17 6 -0.000000425 0.000000575 -0.000000332 18 6 -0.000000676 0.000000040 -0.000000449 19 6 -0.000002230 -0.000002764 -0.000001078 20 6 -0.000001176 -0.000000630 -0.000000640 21 6 -0.000001165 -0.000000846 -0.000000686 22 6 -0.000001380 -0.000001600 -0.000000680 23 6 -0.000001836 -0.000002012 -0.000000895 24 6 -0.000001797 -0.000001870 -0.000000812 25 6 -0.000001501 -0.000001185 -0.000000571 26 6 0.000000576 0.000000752 0.000000265 27 6 0.000000363 0.000000413 0.000000128 28 6 0.000000542 0.000000665 0.000000415 29 6 0.000001099 0.000001296 0.000000468 30 6 0.000001332 0.000001637 0.000000590 31 6 0.000001050 0.000001330 0.000000586 32 1 0.000002011 -0.000001832 0.000000949 33 1 0.000002321 0.000000502 0.000001097 34 1 -0.000000365 -0.000000313 -0.000000144 35 1 0.000000220 0.000001667 0.000000079 36 1 -0.000000720 0.000000726 -0.000000291 37 1 -0.000000967 -0.000000460 -0.000000441 38 1 -0.000001530 -0.000001697 -0.000000727 39 1 -0.000002018 -0.000002259 -0.000000904 40 1 -0.000001412 -0.000001042 -0.000000624 41 1 -0.000000023 -0.000000066 -0.000000032 42 1 0.000001254 0.000001494 0.000000588 43 1 0.000001690 0.000002118 0.000000794 44 1 0.000001189 0.000000746 0.000000563 45 1 0.000000745 -0.000000099 0.000000360 46 1 -0.000001107 0.000000827 -0.000000520 47 1 -0.000001089 0.000001778 -0.000000501 48 1 -0.000000605 0.000001570 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001115 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 0.000000048 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 6.37D-12 DEPred=-1.82D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.39733691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 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0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.856549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092281 6.695087 2 9 0 -1.721945 11.017706 3.033577 3 9 0 2.311683 9.208292 -0.085587 4 8 0 1.182236 8.320710 4.471586 5 7 0 1.081377 11.279529 4.988730 6 7 0 2.355797 11.068386 5.374948 7 7 0 2.181676 13.006237 4.224091 8 7 0 -0.474761 7.323548 6.509806 9 7 0 3.565056 4.010551 12.040692 10 6 0 2.971513 12.130625 4.894053 11 6 0 0.999558 12.431913 4.301587 12 6 0 0.044969 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252578 8.310134 4.388827 15 6 0 -1.247076 7.079945 3.480814 16 6 0 -1.420927 7.886509 5.817132 17 6 0 -2.169442 7.369959 8.065332 18 6 0 -0.874235 7.027262 7.792962 19 6 0 2.814060 4.523583 11.322376 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192539 6.308644 10.084392 22 6 0 0.700508 5.696746 10.942115 23 6 0 1.887080 5.154652 10.438776 24 6 0 2.164362 5.234337 9.071829 25 6 0 1.261857 5.845909 8.221754 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217019 9.191711 1.985633 28 6 0 1.306612 9.651820 0.684947 29 6 0 0.400636 10.547867 0.149015 30 6 0 -0.631535 11.001412 0.958253 31 6 0 -0.717789 10.539232 2.255864 32 1 0 4.028137 12.282163 5.038541 33 1 0 0.071156 12.800431 3.897930 34 1 0 1.026358 7.880748 5.322886 35 1 0 -2.084112 8.960739 4.117921 36 1 0 -2.727434 7.222449 8.973516 37 1 0 -1.096373 6.741500 10.489472 38 1 0 0.491463 5.641219 12.000472 39 1 0 3.081866 4.815621 8.684645 40 1 0 1.469376 5.902920 7.163658 41 1 0 1.944193 8.496028 2.372370 42 1 0 0.507748 10.883018 -0.871659 43 1 0 -1.364383 11.708319 0.598538 44 1 0 -0.909880 10.827886 5.198377 45 1 0 0.190831 9.913824 6.237838 46 1 0 -0.389454 6.452567 3.715208 47 1 0 -2.156665 6.498615 3.621118 48 1 0 -1.184043 7.378478 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832627 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778209 0.000000 5 N 5.378415 3.427796 5.617149 3.005365 0.000000 6 N 6.183123 4.702400 5.768825 3.121383 1.348293 7 N 7.488898 4.539806 5.745835 4.797322 2.185601 8 N 2.551585 5.223642 7.403765 2.809682 4.514977 9 N 9.329649 12.576991 13.252701 9.030319 10.427697 10 C 7.350860 5.169962 5.811387 4.230301 2.075077 11 C 6.306621 3.318797 5.600062 4.118770 1.344191 12 C 3.965637 2.910616 5.887940 2.415636 1.440378 13 C 3.993358 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790598 2.436244 3.824204 15 C 3.753789 3.991425 5.469355 2.902186 5.033091 16 C 1.732903 4.200378 7.107853 2.962345 4.296552 17 C 1.712920 6.230960 9.481426 5.005266 5.942898 18 C 2.538949 6.268492 8.773739 4.115048 5.456181 19 C 8.173506 11.465302 12.342629 8.000897 9.421256 20 C 3.976221 7.543753 9.507665 4.791885 6.230380 21 C 4.690739 8.615587 10.867731 6.118988 7.231759 22 C 6.061743 9.834931 11.684907 6.998928 8.170393 23 C 6.750405 10.111253 11.286032 6.791766 8.238099 24 C 6.282664 9.220153 9.983601 5.626056 7.374883 25 C 4.970312 7.909977 9.023284 4.493855 6.325285 26 C 5.199209 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068643 1.341868 4.015714 4.606811 29 C 7.731750 3.612035 2.345549 4.925012 4.941819 30 C 6.820816 2.344404 3.601030 4.776970 4.388184 31 C 5.519011 1.357241 4.053578 3.666246 3.354638 32 H 8.264889 6.219500 6.217040 4.910570 3.113062 33 H 6.230798 2.672158 5.813075 4.650966 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415610 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120243 10.554792 6.062927 6.844374 37 H 4.413350 8.617868 11.381203 6.625777 7.456170 38 H 6.757349 10.686954 12.732244 8.021282 9.016821 39 H 7.105368 9.668352 9.838989 5.800355 7.709984 40 H 4.910260 7.307744 8.011649 3.629795 5.812811 41 H 6.505547 4.498513 2.585328 2.240095 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901731 43 H 7.252861 2.556211 4.497958 5.741225 5.043747 44 H 3.699614 2.319879 6.397017 3.345311 2.052568 45 H 3.617294 3.891601 6.706825 2.576925 2.053898 46 H 4.227864 4.804232 5.416291 2.555832 5.204302 47 H 3.541565 4.577812 6.406882 3.897638 5.934004 48 H 4.647245 3.726995 4.682563 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676384 0.000000 9 N 9.783020 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833390 0.000000 11 C 2.202429 1.316532 5.757190 11.721556 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210062 4.413991 2.959539 9.974461 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886925 3.135380 10.288309 6.730758 16 C 4.958177 6.459732 1.300751 8.866554 6.177227 17 C 6.433842 8.090426 2.300817 7.744261 7.690928 18 C 5.710568 7.604181 1.376174 6.844784 7.016963 19 C 8.855301 11.078853 6.466605 1.158954 9.960684 20 C 6.186066 8.270710 2.455428 5.378699 7.481503 21 C 7.164358 9.210743 3.726573 4.819529 8.417025 22 C 7.911249 10.037648 4.865502 3.500823 9.117638 23 C 7.799635 10.017808 5.071412 2.586639 8.976868 24 C 6.909393 9.159874 4.230099 3.503390 8.103339 25 C 6.047749 8.252131 2.851320 4.822609 7.313971 26 C 3.657743 4.167875 4.416632 11.330326 4.285454 27 C 4.038091 4.526795 5.178832 11.552572 4.491589 28 C 5.010345 4.954129 6.520976 12.879341 5.160711 29 C 5.603924 5.081529 7.184860 13.934204 5.624048 30 C 5.332527 4.753860 6.661156 13.758778 5.454137 31 C 4.410853 4.285666 5.338137 12.518358 4.806613 32 H 2.093596 2.144069 6.857738 10.847309 1.077169 33 H 3.225082 2.145468 6.092304 12.480942 3.138945 34 H 3.454150 5.367750 1.993141 8.157961 4.693504 35 H 5.072976 5.879989 3.315346 10.917315 6.017467 36 H 7.319848 8.950341 3.339854 7.701902 8.556297 37 H 7.536430 9.447091 4.069757 5.620791 8.769212 38 H 8.765127 10.843081 5.823335 3.479608 9.938020 39 H 7.111845 9.369796 4.865103 3.484919 8.239542 40 H 5.537803 7.720462 2.495071 5.635459 6.796457 41 H 3.975163 4.881317 4.934008 10.780685 4.541428 42 H 6.516882 5.768602 8.253555 14.943451 6.392972 43 H 6.087967 5.234860 7.413551 14.645064 6.117989 44 H 3.279278 3.905401 3.766903 10.645110 4.105479 45 H 2.600899 4.193049 2.688216 8.939079 3.801600 46 H 5.621115 7.058347 2.928424 9.534950 6.702695 47 H 6.657405 7.844356 3.442939 10.479398 7.722571 48 H 5.897770 6.796855 4.135520 11.231573 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642819 4.775072 3.904006 4.685368 18 C 6.701571 4.261750 4.243118 3.657464 4.328557 19 C 10.729659 8.843139 8.893758 8.885360 9.193362 20 C 7.539966 5.241852 5.256238 4.914149 5.440382 21 C 8.506254 6.291200 6.504409 6.129365 6.731583 22 C 9.463008 7.367325 7.566658 7.320514 7.834369 23 C 9.560927 7.552856 7.595341 7.511086 7.870383 24 C 8.713041 6.706158 6.560960 6.562509 6.804677 25 C 7.668895 5.507050 5.307306 5.204433 5.504008 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988714 3.631445 2.524608 3.556885 3.573078 28 C 4.572010 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404260 4.703202 31 C 3.273608 3.084381 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682259 4.707019 5.885209 34 H 4.664426 2.621645 1.920090 2.500078 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928172 5.584989 5.825538 4.937372 5.690479 37 H 8.663928 6.452980 6.799769 6.301023 7.018444 38 H 10.278352 8.231743 8.528921 8.252389 8.813457 39 H 9.030787 7.163016 6.898071 7.032289 7.137700 40 H 7.144224 5.017006 4.583696 4.572024 4.725235 41 H 4.483905 3.885450 2.719273 3.784178 3.663077 42 H 5.422492 6.151549 5.412470 6.114834 6.040429 43 H 4.452457 5.044188 4.676144 5.091802 5.453725 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166505 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825329 8.127926 7.909868 12.698403 9.050875 31 C 4.495995 6.775065 6.558800 11.439565 7.717102 32 H 7.044166 8.467656 7.696367 10.057640 7.993662 33 H 5.482360 7.202607 7.028123 11.452168 8.018996 34 H 2.496702 4.242058 3.231404 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830545 6.939757 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673091 8.597225 13.567628 9.808976 44 H 3.048889 4.665103 4.601943 9.545435 5.747013 45 H 2.623883 3.921972 3.447464 7.860569 4.309527 46 H 2.745581 4.788898 4.146488 8.476585 5.019930 47 H 2.700007 4.528845 4.396405 9.376472 5.559561 48 H 3.427346 5.714997 5.377460 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012766 9.055333 9.014340 7.910070 6.698301 27 C 8.711420 9.628091 9.391617 8.171441 7.077118 28 C 10.088303 11.009971 10.756331 9.517861 8.443365 29 C 10.818253 11.836989 11.712193 10.533800 9.381856 30 C 10.271378 11.383819 11.419648 10.339551 9.106184 31 C 8.914013 10.045506 10.136030 9.105278 7.844624 32 H 8.885812 9.449499 9.195003 8.331442 7.694836 33 H 8.971352 10.023920 10.224392 9.401943 8.275180 34 H 5.160345 6.037531 5.860442 4.727908 3.549572 35 H 6.797827 8.060856 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100729 8.731264 7.454520 6.457864 42 H 11.893291 12.903481 12.753144 11.555298 10.422634 43 H 10.977757 12.140526 12.261846 11.232148 9.968872 44 H 6.694122 7.868448 8.214034 7.466082 6.219111 45 H 5.285856 6.338275 6.570758 5.815834 4.650908 46 H 6.373853 7.347617 7.216202 6.058007 4.837749 47 H 6.757795 7.899584 8.039812 7.069648 5.768723 48 H 7.786304 8.873266 8.855658 7.735906 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174314 5.768811 6.330404 6.324684 33 H 3.350759 4.241786 4.665122 4.385997 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235581 8.262399 9.532878 9.935545 9.105921 37 H 8.310913 9.147164 10.505856 11.120005 10.450218 38 H 10.030573 10.650326 12.032892 12.827333 12.325721 39 H 8.136502 8.216118 9.515016 10.625658 10.571211 40 H 5.880857 6.139363 7.486951 8.480740 8.301536 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615951 4.721689 5.487573 5.324603 47 H 3.997809 4.616202 5.527937 5.915380 5.449041 48 H 2.664453 3.042316 3.799659 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335164 5.210201 0.000000 35 H 2.797451 7.017050 4.408720 3.506187 0.000000 36 H 7.756712 9.312490 8.044101 5.277444 5.197339 37 H 9.075153 9.309790 9.028964 5.700657 6.818894 38 H 10.973159 10.250789 10.820451 7.063410 8.932380 39 H 9.408843 8.362939 9.784386 4.992148 8.045142 40 H 7.096867 7.194312 7.758586 2.737976 5.590533 41 H 3.357738 5.078003 4.935939 3.150641 4.414765 42 H 3.376615 7.020058 5.159076 6.903258 5.942121 43 H 2.128750 7.008723 3.760248 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717795 2.380890 3.252351 46 H 4.351818 7.433069 6.367176 2.574657 3.053682 47 H 4.501207 8.585469 6.689745 3.864963 2.512793 48 H 3.200029 7.614887 5.754175 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843685 10.146956 7.394898 5.468648 42 H 10.990616 12.198388 13.898506 11.608718 9.502233 43 H 9.597979 11.071210 13.048294 11.517966 9.210518 44 H 5.527600 6.687975 8.667974 8.014701 5.811925 45 H 4.821172 5.458655 7.180075 6.351112 4.310356 46 H 5.805918 6.817175 8.371374 6.278930 3.955903 47 H 5.431195 6.953956 8.829569 7.477565 5.104176 48 H 6.719105 8.079164 9.864368 7.988279 5.618654 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649091 4.322117 47 H 4.729277 6.819613 6.074925 4.773343 4.901184 48 H 3.322472 5.107263 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677693185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279406923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000046 0.000007 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 883 668. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 438. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000248 0.000001345 -0.000000079 2 9 0.000001288 0.000001738 0.000000615 3 9 0.000000327 0.000000347 0.000000204 4 8 -0.000000077 -0.000000183 -0.000000038 5 7 0.000001420 -0.000000533 0.000000726 6 7 0.000001200 -0.000000922 0.000000656 7 7 0.000002599 -0.000000692 0.000001076 8 7 -0.000000695 0.000000195 -0.000000521 9 7 -0.000002472 -0.000003336 -0.000001189 10 6 0.000001891 -0.000001133 0.000000846 11 6 0.000002096 -0.000000101 0.000001101 12 6 0.000001021 0.000000318 0.000000455 13 6 0.000000217 0.000000405 0.000000183 14 6 -0.000000096 0.000001135 -0.000000045 15 6 -0.000000794 0.000001315 -0.000000372 16 6 -0.000000199 0.000000838 -0.000000052 17 6 -0.000000769 0.000000761 -0.000000191 18 6 -0.000000804 0.000000107 -0.000000513 19 6 -0.000002064 -0.000002762 -0.000000944 20 6 -0.000001107 -0.000000724 -0.000000463 21 6 -0.000001201 -0.000000886 -0.000000445 22 6 -0.000001600 -0.000001550 -0.000000725 23 6 -0.000001717 -0.000002141 -0.000000749 24 6 -0.000001719 -0.000001853 -0.000000820 25 6 -0.000001390 -0.000001161 -0.000000777 26 6 0.000000600 0.000000718 0.000000311 27 6 0.000000351 0.000000389 0.000000209 28 6 0.000000652 0.000000702 0.000000160 29 6 0.000001071 0.000001277 0.000000537 30 6 0.000001317 0.000001633 0.000000632 31 6 0.000001114 0.000001371 0.000000423 32 1 0.000001968 -0.000001865 0.000000934 33 1 0.000002206 0.000000563 0.000001032 34 1 -0.000000316 -0.000000354 -0.000000181 35 1 0.000000229 0.000001586 0.000000122 36 1 -0.000000698 0.000000758 -0.000000354 37 1 -0.000000939 -0.000000537 -0.000000453 38 1 -0.000001552 -0.000001730 -0.000000711 39 1 -0.000001925 -0.000002264 -0.000000944 40 1 -0.000001379 -0.000001011 -0.000000642 41 1 0.000000006 -0.000000099 0.000000022 42 1 0.000001262 0.000001484 0.000000598 43 1 0.000001696 0.000002113 0.000000790 44 1 0.000001254 0.000000719 0.000000589 45 1 0.000000728 -0.000000132 0.000000313 46 1 -0.000001088 0.000000823 -0.000000515 47 1 -0.000001058 0.000001775 -0.000000513 48 1 -0.000000605 0.000001551 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001114 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 0.000000046 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -3.87D-11 DEPred=-1.86D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.39422553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97417 0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71941 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 0.00000 -0.00000 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-0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000038 0.000004 NO Predicted change in Energy=-1.908240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092291 6.695097 2 9 0 -1.721943 11.017715 3.033571 3 9 0 2.311671 9.208262 -0.085589 4 8 0 1.182231 8.320715 4.471590 5 7 0 1.081386 11.279531 4.988726 6 7 0 2.355801 11.068386 5.374959 7 7 0 2.181703 13.006224 4.224076 8 7 0 -0.474765 7.323560 6.509813 9 7 0 3.565066 4.010549 12.040681 10 6 0 2.971529 12.130615 4.894056 11 6 0 0.999581 12.431908 4.301568 12 6 0 0.044971 10.310223 5.235653 13 6 0 0.064273 9.133274 4.230944 14 6 0 -1.252584 8.310145 4.388835 15 6 0 -1.247089 7.079955 3.480824 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169445 7.369965 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523582 11.322369 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192570 6.308579 10.084386 22 6 0 0.700480 5.696680 10.942105 23 6 0 1.887085 5.154652 10.438773 24 6 0 2.164395 5.234402 9.071835 25 6 0 1.261887 5.845974 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217012 9.191700 1.985633 28 6 0 1.306604 9.651801 0.684944 29 6 0 0.400632 10.547848 0.149008 30 6 0 -0.631536 11.001403 0.958245 31 6 0 -0.717790 10.539232 2.255859 32 1 0 4.028152 12.282148 5.038552 33 1 0 0.071184 12.800427 3.897898 34 1 0 1.026351 7.880755 5.322891 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727438 7.222457 8.973524 37 1 0 -1.096431 6.741380 10.489464 38 1 0 0.491411 5.641101 12.000455 39 1 0 3.081925 4.815736 8.684655 40 1 0 1.469430 5.903035 7.163675 41 1 0 1.944182 8.496016 2.372373 42 1 0 0.507743 10.882992 -0.871668 43 1 0 -1.364381 11.708312 0.598527 44 1 0 -0.909875 10.827904 5.198370 45 1 0 0.190827 9.913838 6.237838 46 1 0 -0.389466 6.452576 3.715215 47 1 0 -2.156677 6.498626 3.621136 48 1 0 -1.184062 7.378485 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832641 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378424 3.427802 5.617155 3.005360 0.000000 6 N 6.183124 4.702410 5.768847 3.121384 1.348293 7 N 7.488912 4.539814 5.745834 4.797311 2.185601 8 N 2.551584 5.223648 7.403760 2.809680 4.514977 9 N 9.329652 12.576998 13.252685 9.030314 10.427696 10 C 7.350866 5.169973 5.811404 4.230296 2.075077 11 C 6.306638 3.318802 5.600055 4.118759 1.344191 12 C 3.965646 2.910617 5.887942 2.415635 1.440378 13 C 3.993362 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063980 5.790596 2.436244 3.824204 15 C 3.753784 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230974 9.481422 5.005266 5.942909 18 C 2.538949 6.268503 8.773734 4.115048 5.456188 19 C 8.173508 11.465310 12.342614 8.000892 9.421256 20 C 3.976222 7.543764 9.507657 4.791883 6.230386 21 C 4.690740 8.615622 10.867740 6.119007 7.231810 22 C 6.061744 9.834961 11.684912 6.998943 8.170437 23 C 6.750408 10.111262 11.286019 6.791763 8.238101 24 C 6.282667 9.220139 9.983570 5.626031 7.374841 25 C 4.970315 7.909961 9.023254 4.493827 6.325239 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015712 4.606817 29 C 7.731754 3.612035 2.345548 4.925011 4.941827 30 C 6.820824 2.344404 3.601030 4.776969 4.388192 31 C 5.519019 1.357241 4.053578 3.666246 3.354644 32 H 8.264892 6.219512 6.217066 4.910567 3.113062 33 H 6.230822 2.672158 5.813054 4.650953 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353317 6.087183 3.347201 4.019381 36 H 2.444968 7.120256 10.554789 6.062927 6.844385 37 H 4.413351 8.617926 11.381230 6.625813 7.456260 38 H 6.757349 10.686997 12.732259 8.021306 9.016890 39 H 7.105371 9.668321 9.838940 5.800313 7.709909 40 H 4.910265 7.307706 8.011599 3.629736 5.812718 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901739 43 H 7.252871 2.556210 4.497958 5.741225 5.043756 44 H 3.699632 2.319879 6.397016 3.345311 2.052568 45 H 3.617298 3.891601 6.706828 2.576926 2.053897 46 H 4.227860 4.804230 5.416277 2.555833 5.204300 47 H 3.541556 4.577815 6.406877 3.897639 5.934005 48 H 4.647240 3.726992 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676382 0.000000 9 N 9.783008 11.997299 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833375 0.000000 11 C 2.202429 1.316532 5.757192 11.721556 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210067 4.413988 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288306 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433842 8.090439 2.300817 7.744265 7.690933 18 C 5.710566 7.604188 1.376174 6.844785 7.016963 19 C 8.855289 11.078847 6.466605 1.158954 9.960670 20 C 6.186062 8.270715 2.455428 5.378700 7.481501 21 C 7.164402 9.210801 3.726579 4.819529 8.417075 22 C 7.911285 10.037697 4.865506 3.500823 9.117680 23 C 7.799626 10.017806 5.071412 2.586639 8.976857 24 C 6.909334 9.159819 4.230095 3.503390 8.103275 25 C 6.047688 8.252074 2.851314 4.822609 7.313906 26 C 3.657756 4.167874 4.416632 11.330323 4.285463 27 C 4.038109 4.526792 5.178828 11.552562 4.491601 28 C 5.010366 4.954130 6.520972 12.879330 5.160728 29 C 5.603946 5.081535 7.184858 13.934196 5.624068 30 C 5.332545 4.753869 6.661157 13.758776 5.454155 31 C 4.410868 4.285672 5.338139 12.518359 4.806627 32 H 2.093596 2.144069 6.857730 10.847286 1.077169 33 H 3.225081 2.145468 6.092309 12.480949 3.138945 34 H 3.454149 5.367743 1.993138 8.157958 4.693499 35 H 5.072979 5.879993 3.315346 10.917315 6.017471 36 H 7.319847 8.950356 3.339854 7.701909 8.556301 37 H 7.536514 9.447196 4.069769 5.620789 8.769307 38 H 8.765191 10.843163 5.823341 3.479609 9.938092 39 H 7.111749 9.369698 4.865096 3.484920 8.239435 40 H 5.537690 7.720354 2.495059 5.635458 6.796339 41 H 3.975178 4.881310 4.934001 10.780671 4.541435 42 H 6.516904 5.768609 8.253553 14.943442 6.392994 43 H 6.087985 5.234872 7.413553 14.645064 6.118008 44 H 3.279277 3.905404 3.766912 10.645123 4.105479 45 H 2.600895 4.193050 2.688219 8.939089 3.801598 46 H 5.621117 7.058339 2.928425 9.534947 6.702692 47 H 6.657407 7.844355 3.442935 10.479390 7.722573 48 H 5.897781 6.796855 4.135520 11.231571 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642831 4.775075 3.904005 4.685363 18 C 6.701582 4.261760 4.243121 3.657464 4.328554 19 C 10.729661 8.843146 8.893758 8.885360 9.193359 20 C 7.539976 5.241862 5.256241 4.914150 5.440378 21 C 8.506313 6.291248 6.504433 6.129372 6.731572 22 C 9.463059 7.367365 7.566678 7.320520 7.834359 23 C 9.560931 7.552864 7.595342 7.511086 7.870380 24 C 8.712998 6.706133 6.560940 6.562502 6.804681 25 C 7.668850 5.507019 5.307283 5.204425 5.504014 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385386 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682251 4.707017 5.885201 34 H 4.664420 2.621647 1.920090 2.500077 3.033648 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585000 5.825541 4.937371 5.690473 37 H 8.664031 6.453059 6.799813 6.301038 7.018430 38 H 10.278431 8.231801 8.528951 8.252398 8.813443 39 H 9.030707 7.162967 6.898035 7.032278 7.137710 40 H 7.144130 5.016938 4.583647 4.572010 4.725251 41 H 4.483894 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040424 43 H 4.452462 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169162 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276216 6.743220 27 C 4.831426 7.193722 6.540889 10.560139 7.378068 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521386 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775073 6.558806 11.439565 7.717107 32 H 7.044162 8.467656 7.696363 10.057619 7.993654 33 H 5.482368 7.202632 7.028140 11.452176 8.019012 34 H 2.496699 4.242056 3.231402 7.103539 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113353 6.283595 9.830531 6.939750 42 H 7.578837 9.968891 9.583966 13.944739 10.595663 43 H 6.468632 8.673100 8.597232 13.567629 9.808981 44 H 3.048898 4.665123 4.601961 9.545448 5.747030 45 H 2.623882 3.921982 3.447475 7.860580 4.309540 46 H 2.745581 4.788895 4.146486 8.476582 5.019927 47 H 2.700004 4.528834 4.396396 9.376465 5.559552 48 H 3.427346 5.714992 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014339 7.910048 6.698278 27 C 8.711435 9.628102 9.391609 8.171414 7.077090 28 C 10.088318 11.009982 10.756323 9.517833 8.443337 29 C 10.818272 11.837004 11.712188 10.533774 9.381830 30 C 10.271404 11.383840 11.419648 10.339530 9.106162 31 C 8.914040 10.045529 10.136032 9.105259 7.844603 32 H 8.885857 9.449536 9.194985 8.331367 7.694763 33 H 8.971415 10.023976 10.224403 9.401909 8.275143 34 H 5.160362 6.037544 5.860439 4.727886 3.549545 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731253 7.454489 6.457833 42 H 11.893310 12.903496 12.753138 11.555272 10.422608 43 H 10.977786 12.140551 12.261848 11.232129 9.968852 44 H 6.694175 7.868493 8.214049 7.466065 6.219090 45 H 5.285908 6.338320 6.570769 5.815809 4.650876 46 H 6.373841 7.347605 7.216199 6.058014 4.837759 47 H 6.757769 7.899560 8.039805 7.069657 5.768736 48 H 7.786297 8.873259 8.855656 7.735910 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768835 6.330430 6.324706 33 H 3.350744 4.241767 4.665102 4.385980 3.517366 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235584 8.262398 9.532877 9.935548 9.105928 37 H 8.310955 9.147197 10.505890 11.120045 10.450265 38 H 10.030602 10.650347 12.032914 12.827361 12.325755 39 H 8.136462 8.216073 9.514970 10.625615 10.571172 40 H 5.880809 6.139312 7.486902 8.480693 8.301492 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359566 3.615940 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527933 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771058 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335159 5.210194 0.000000 35 H 2.797455 7.017054 4.408723 3.506186 0.000000 36 H 7.756719 9.312490 8.044129 5.277443 5.197338 37 H 9.075202 9.309882 9.029070 5.700689 6.818913 38 H 10.973194 10.250860 10.820534 7.063431 8.932392 39 H 9.408807 8.362818 9.784318 4.992112 8.045131 40 H 7.096824 7.194185 7.758505 2.737915 5.590518 41 H 3.357738 5.078015 4.935920 3.150637 4.414765 42 H 3.376615 7.020087 5.159060 6.903256 5.942124 43 H 2.128750 7.008746 3.760241 6.533407 4.522532 44 H 2.962870 5.150192 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252345 46 H 4.351812 7.433067 6.367165 2.574657 3.053682 47 H 4.501208 8.585471 6.689743 3.864961 2.512795 48 H 3.200025 7.614897 5.754165 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843711 10.146972 7.394851 5.468593 42 H 10.990619 12.198427 13.898533 11.608674 9.502187 43 H 9.597989 11.071261 13.048332 11.517929 9.210477 44 H 5.527619 6.688060 8.668037 8.014662 5.811871 45 H 4.821181 5.458740 7.180138 6.351063 4.310283 46 H 5.805914 6.817159 8.371358 6.278944 3.955928 47 H 5.431183 6.953918 8.829536 7.477586 5.104210 48 H 6.719099 8.079155 9.864358 7.988286 5.618666 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380057 6.439958 6.187646 4.649093 4.322118 47 H 4.729273 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107258 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674193847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275907633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000048 -0.000007 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2923 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3013 1522. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000211 0.000001480 -0.000000166 2 9 0.000001373 0.000001653 0.000000616 3 9 0.000000424 0.000000324 0.000000135 4 8 -0.000000137 -0.000000210 -0.000000041 5 7 0.000001540 0.000000012 0.000000646 6 7 0.000001512 -0.000001182 0.000000610 7 7 0.000002117 -0.000000633 0.000001164 8 7 -0.000000638 0.000000136 -0.000000060 9 7 -0.000002318 -0.000003382 -0.000001042 10 6 0.000001937 -0.000001421 0.000000991 11 6 0.000002037 -0.000000020 0.000000842 12 6 0.000000859 0.000000082 0.000000437 13 6 0.000000446 0.000000500 0.000000110 14 6 -0.000000153 0.000001083 -0.000000057 15 6 -0.000000729 0.000001351 -0.000000351 16 6 -0.000000461 0.000000836 -0.000000319 17 6 -0.000000458 0.000000579 -0.000000363 18 6 -0.000000756 0.000000006 -0.000000240 19 6 -0.000002231 -0.000002766 -0.000001084 20 6 -0.000001174 -0.000000617 -0.000000590 21 6 -0.000001157 -0.000000869 -0.000000664 22 6 -0.000001392 -0.000001582 -0.000000699 23 6 -0.000001848 -0.000002001 -0.000000929 24 6 -0.000001786 -0.000001898 -0.000000789 25 6 -0.000001452 -0.000001205 -0.000000538 26 6 0.000000589 0.000000776 0.000000234 27 6 0.000000373 0.000000411 0.000000119 28 6 0.000000555 0.000000643 0.000000438 29 6 0.000001092 0.000001310 0.000000463 30 6 0.000001318 0.000001641 0.000000604 31 6 0.000001015 0.000001347 0.000000595 32 1 0.000002022 -0.000001834 0.000000951 33 1 0.000002339 0.000000492 0.000001106 34 1 -0.000000353 -0.000000315 -0.000000138 35 1 0.000000239 0.000001648 0.000000092 36 1 -0.000000689 0.000000738 -0.000000310 37 1 -0.000000959 -0.000000456 -0.000000438 38 1 -0.000001525 -0.000001696 -0.000000730 39 1 -0.000002022 -0.000002257 -0.000000900 40 1 -0.000001401 -0.000001044 -0.000000672 41 1 -0.000000031 -0.000000060 -0.000000037 42 1 0.000001257 0.000001497 0.000000576 43 1 0.000001693 0.000002115 0.000000796 44 1 0.000001189 0.000000724 0.000000554 45 1 0.000000747 -0.000000101 0.000000382 46 1 -0.000001102 0.000000816 -0.000000523 47 1 -0.000001085 0.000001778 -0.000000506 48 1 -0.000000604 0.000001571 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001115 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 0.000000052 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= 3.05D-11 DEPred=-1.91D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.55772565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.438200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092284 6.695087 2 9 0 -1.721945 11.017704 3.033577 3 9 0 2.311686 9.208296 -0.085586 4 8 0 1.182237 8.320709 4.471586 5 7 0 1.081375 11.279528 4.988730 6 7 0 2.355796 11.068387 5.374946 7 7 0 2.181670 13.006240 4.224094 8 7 0 -0.474761 7.323546 6.509805 9 7 0 3.565055 4.010550 12.040692 10 6 0 2.971510 12.130627 4.894052 11 6 0 0.999554 12.431914 4.301589 12 6 0 0.044969 10.310210 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252578 8.310132 4.388825 15 6 0 -1.247074 7.079943 3.480813 16 6 0 -1.420927 7.886508 5.817131 17 6 0 -2.169441 7.369962 8.065332 18 6 0 -0.874235 7.027262 7.792962 19 6 0 2.814059 4.523582 11.322376 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192535 6.308652 10.084393 22 6 0 0.700512 5.696753 10.942116 23 6 0 1.887080 5.154651 10.438776 24 6 0 2.164357 5.234327 9.071828 25 6 0 1.261853 5.845900 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306614 9.651823 0.684948 29 6 0 0.400638 10.547869 0.149016 30 6 0 -0.631535 11.001413 0.958254 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028134 12.282167 5.038539 33 1 0 0.071150 12.800432 3.897935 34 1 0 1.026359 7.880747 5.322886 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727432 7.222454 8.973517 37 1 0 -1.096365 6.741516 10.489474 38 1 0 0.491470 5.641234 12.000474 39 1 0 3.081858 4.815604 8.684643 40 1 0 1.469369 5.902905 7.163656 41 1 0 1.944195 8.496030 2.372370 42 1 0 0.507750 10.883021 -0.871658 43 1 0 -1.364382 11.708320 0.598539 44 1 0 -0.909881 10.827883 5.198378 45 1 0 0.190831 9.913821 6.237838 46 1 0 -0.389452 6.452565 3.715207 47 1 0 -2.156663 6.498613 3.621116 48 1 0 -1.184040 7.378476 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378410 3.427795 5.617148 3.005366 0.000000 6 N 6.183120 4.702399 5.768821 3.121383 1.348293 7 N 7.488892 4.539804 5.745835 4.797324 2.185601 8 N 2.551585 5.223641 7.403766 2.809683 4.514978 9 N 9.329649 12.576991 13.252703 9.030320 10.427698 10 C 7.350856 5.169960 5.811384 4.230302 2.075077 11 C 6.306615 3.318795 5.600064 4.118772 1.344191 12 C 3.965633 2.910615 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790599 2.436244 3.824204 15 C 3.753792 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200377 7.107854 2.962345 4.296551 17 C 1.712920 6.230958 9.481426 5.005265 5.942895 18 C 2.538949 6.268491 8.773740 4.115048 5.456179 19 C 8.173506 11.465302 12.342631 8.000897 9.421257 20 C 3.976221 7.543752 9.507666 4.791885 6.230379 21 C 4.690739 8.615583 10.867729 6.118985 7.231752 22 C 6.061743 9.834927 11.684906 6.998926 8.170388 23 C 6.750405 10.111252 11.286033 6.791767 8.238100 24 C 6.282664 9.220155 9.983605 5.626059 7.374889 25 C 4.970312 7.909979 9.023288 4.493859 6.325292 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820815 2.344404 3.601030 4.776970 4.388183 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264886 6.219497 6.217036 4.910571 3.113061 33 H 6.230791 2.672157 5.813079 4.650968 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353311 6.087181 3.347200 4.019379 36 H 2.444970 7.120240 10.554792 6.062926 6.844370 37 H 4.413350 8.617861 11.381200 6.625772 7.456158 38 H 6.757349 10.686949 12.732242 8.021279 9.016813 39 H 7.105368 9.668356 9.838995 5.800360 7.709995 40 H 4.910260 7.307749 8.011655 3.629802 5.812824 41 H 6.505547 4.498513 2.585328 2.240095 3.916333 42 H 8.755657 4.498949 2.583950 5.964111 5.901729 43 H 7.252859 2.556211 4.497958 5.741225 5.043745 44 H 3.699608 2.319880 6.397017 3.345311 2.052568 45 H 3.617291 3.891601 6.706824 2.576925 2.053898 46 H 4.227866 4.804232 5.416293 2.555832 5.204303 47 H 3.541569 4.577812 6.406884 3.897638 5.934004 48 H 4.647247 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676385 0.000000 9 N 9.783023 11.997309 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833394 0.000000 11 C 2.202430 1.316532 5.757191 11.721557 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210061 4.413992 2.959539 9.974461 4.227989 14 C 4.647662 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886926 3.135379 10.288309 6.730758 16 C 4.958177 6.459732 1.300751 8.866554 6.177227 17 C 6.433840 8.090421 2.300817 7.744261 7.690925 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855304 11.078855 6.466605 1.158954 9.960687 20 C 6.186067 8.270710 2.455428 5.378699 7.481504 21 C 7.164353 9.210735 3.726573 4.819529 8.417020 22 C 7.911245 10.037642 4.865501 3.500823 9.117634 23 C 7.799637 10.017810 5.071412 2.586639 8.976871 24 C 6.909402 9.159883 4.230099 3.503390 8.103349 25 C 6.047758 8.252139 2.851321 4.822609 7.313981 26 C 3.657740 4.167875 4.416633 11.330327 4.285452 27 C 4.038088 4.526795 5.178833 11.552573 4.491587 28 C 5.010341 4.954129 6.520976 12.879342 5.160708 29 C 5.603921 5.081527 7.184861 13.934204 5.624044 30 C 5.332523 4.753858 6.661157 13.758778 5.454133 31 C 4.410850 4.285665 5.338137 12.518358 4.806610 32 H 2.093596 2.144069 6.857741 10.847315 1.077169 33 H 3.225082 2.145468 6.092304 12.480941 3.138945 34 H 3.454151 5.367752 1.993142 8.157961 4.693506 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319845 8.950335 3.339854 7.701901 8.556293 37 H 7.536420 9.447077 4.069756 5.620791 8.769200 38 H 8.765120 10.843071 5.823335 3.479608 9.938011 39 H 7.111860 9.369811 4.865104 3.484919 8.239558 40 H 5.537819 7.720477 2.495072 5.635459 6.796474 41 H 3.975160 4.881319 4.934009 10.780686 4.541427 42 H 6.516877 5.768600 8.253556 14.943452 6.392968 43 H 6.087964 5.234857 7.413551 14.645064 6.117985 44 H 3.279278 3.905401 3.766902 10.645109 4.105479 45 H 2.600900 4.193049 2.688216 8.939078 3.801601 46 H 5.621115 7.058349 2.928423 9.534950 6.702696 47 H 6.657404 7.844356 3.442939 10.479398 7.722571 48 H 5.897769 6.796856 4.135519 11.231572 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059153 4.642816 4.775070 3.904006 4.685370 18 C 6.701569 4.261748 4.243117 3.657464 4.328558 19 C 10.729660 8.843138 8.893758 8.885360 9.193362 20 C 7.539965 5.241850 5.256237 4.914149 5.440382 21 C 8.506247 6.291194 6.504406 6.129364 6.731584 22 C 9.463002 7.367320 7.566656 7.320514 7.834370 23 C 9.560927 7.552855 7.595341 7.511086 7.870383 24 C 8.713048 6.706162 6.560963 6.562509 6.804676 25 C 7.668902 5.507054 5.307309 5.204433 5.504006 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572012 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385383 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707019 5.885210 34 H 4.664428 2.621646 1.920090 2.500079 3.033648 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928166 5.584985 5.825537 4.937372 5.690481 37 H 8.663915 6.452970 6.799764 6.301021 7.018446 38 H 10.278342 8.231735 8.528917 8.252389 8.813459 39 H 9.030799 7.163023 6.898076 7.032290 7.137698 40 H 7.144236 5.017015 4.583702 4.572025 4.725231 41 H 4.483907 3.885449 2.719273 3.784179 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192378 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540892 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904879 8.754096 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127925 7.909868 12.698403 9.050875 31 C 4.495994 6.775063 6.558799 11.439564 7.717101 32 H 7.044167 8.467654 7.696368 10.057645 7.993664 33 H 5.482359 7.202600 7.028120 11.452167 8.018994 34 H 2.496702 4.242058 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854065 7.113357 6.283601 9.830546 6.939758 42 H 7.578837 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567628 9.808975 44 H 3.048887 4.665098 4.601940 9.545433 5.747011 45 H 2.623883 3.921969 3.447462 7.860568 4.309526 46 H 2.745581 4.788900 4.146489 8.476584 5.019930 47 H 2.700007 4.528848 4.396406 9.376472 5.559561 48 H 3.427346 5.714999 5.377460 10.154018 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012763 9.055331 9.014340 7.910073 6.698305 27 C 8.711418 9.628090 9.391618 8.171444 7.077122 28 C 10.088301 11.009970 10.756332 9.517865 8.443369 29 C 10.818250 11.836987 11.712194 10.533803 9.381859 30 C 10.271375 11.383816 11.419648 10.339554 9.106187 31 C 8.914009 10.045504 10.136030 9.105280 7.844626 32 H 8.885807 9.449495 9.195007 8.331454 7.694848 33 H 8.971343 10.023913 10.224391 9.401948 8.275185 34 H 5.160343 6.037529 5.860442 4.727911 3.549576 35 H 6.797826 8.060855 8.379134 7.515107 6.143219 36 H 2.914581 4.237209 5.264647 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100728 8.731265 7.454523 6.457868 42 H 11.893288 12.903479 12.753145 11.555302 10.422637 43 H 10.977753 12.140523 12.261845 11.232150 9.968874 44 H 6.694115 7.868442 8.214032 7.466084 6.219113 45 H 5.285849 6.338270 6.570757 5.815838 4.650912 46 H 6.373854 7.347618 7.216201 6.058005 4.837747 47 H 6.757798 7.899586 8.039812 7.069645 5.768720 48 H 7.786304 8.873267 8.855657 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174613 5.174311 5.768807 6.330399 6.324679 33 H 3.350761 4.241789 4.665126 4.386000 3.517380 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310908 9.147160 10.505852 11.120001 10.450213 38 H 10.030569 10.650323 12.032889 12.827330 12.325717 39 H 8.136506 8.216123 9.515021 10.625664 10.571216 40 H 5.880863 6.139369 7.486958 8.480746 8.301542 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771038 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017049 4.408719 3.506188 0.000000 36 H 7.756710 9.312487 8.044093 5.277444 5.197338 37 H 9.075147 9.309779 9.028950 5.700653 6.818893 38 H 10.973154 10.250781 10.820440 7.063407 8.932379 39 H 9.408848 8.362958 9.784396 4.992153 8.045144 40 H 7.096873 7.194330 7.758597 2.737983 5.590534 41 H 3.357738 5.078001 4.935942 3.150641 4.414765 42 H 3.376615 7.020052 5.159079 6.903258 5.942121 43 H 2.128750 7.008718 3.760249 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351819 7.433070 6.367178 2.574656 3.053682 47 H 4.501207 8.585469 6.689746 3.864963 2.512793 48 H 3.200030 7.614886 5.754177 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294778 4.942074 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843682 10.146954 7.394904 5.468654 42 H 10.990616 12.198384 13.898503 11.608724 9.502238 43 H 9.597977 11.071204 13.048289 11.517971 9.210524 44 H 5.527594 6.687964 8.667965 8.014706 5.811932 45 H 4.821168 5.458644 7.180067 6.351119 4.310365 46 H 5.805920 6.817177 8.371376 6.278927 3.955899 47 H 5.431199 6.953961 8.829573 7.477561 5.104171 48 H 6.719107 8.079165 9.864369 7.988277 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182250 6.118873 1.768489 0.000000 46 H 3.380070 6.439972 6.187655 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773342 4.901185 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678438890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280152612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000053 0.000008 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3166 2655. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000282 0.000001335 -0.000000053 2 9 0.000001271 0.000001742 0.000000627 3 9 0.000000318 0.000000349 0.000000212 4 8 -0.000000075 -0.000000196 -0.000000070 5 7 0.000001363 -0.000000604 0.000000733 6 7 0.000001153 -0.000000895 0.000000668 7 7 0.000002678 -0.000000704 0.000001077 8 7 -0.000000644 0.000000199 -0.000000533 9 7 -0.000002490 -0.000003329 -0.000001207 10 6 0.000001895 -0.000001068 0.000000805 11 6 0.000002116 -0.000000130 0.000001133 12 6 0.000001039 0.000000349 0.000000457 13 6 0.000000192 0.000000403 0.000000198 14 6 -0.000000066 0.000001122 -0.000000063 15 6 -0.000000795 0.000001319 -0.000000380 16 6 -0.000000161 0.000000843 0.000000030 17 6 -0.000000776 0.000000781 -0.000000211 18 6 -0.000000825 0.000000120 -0.000000565 19 6 -0.000002044 -0.000002769 -0.000000924 20 6 -0.000001098 -0.000000731 -0.000000489 21 6 -0.000001199 -0.000000888 -0.000000420 22 6 -0.000001601 -0.000001554 -0.000000721 23 6 -0.000001727 -0.000002141 -0.000000735 24 6 -0.000001715 -0.000001842 -0.000000824 25 6 -0.000001385 -0.000001159 -0.000000803 26 6 0.000000592 0.000000702 0.000000329 27 6 0.000000338 0.000000389 0.000000226 28 6 0.000000646 0.000000725 0.000000118 29 6 0.000001070 0.000001267 0.000000551 30 6 0.000001327 0.000001626 0.000000632 31 6 0.000001148 0.000001362 0.000000402 32 1 0.000001958 -0.000001870 0.000000934 33 1 0.000002192 0.000000570 0.000001023 34 1 -0.000000334 -0.000000350 -0.000000185 35 1 0.000000227 0.000001588 0.000000120 36 1 -0.000000709 0.000000753 -0.000000348 37 1 -0.000000951 -0.000000540 -0.000000455 38 1 -0.000001554 -0.000001736 -0.000000718 39 1 -0.000001920 -0.000002262 -0.000000948 40 1 -0.000001382 -0.000001007 -0.000000632 41 1 0.000000015 -0.000000109 0.000000031 42 1 0.000001261 0.000001480 0.000000608 43 1 0.000001695 0.000002114 0.000000789 44 1 0.000001258 0.000000733 0.000000596 45 1 0.000000724 -0.000000139 0.000000310 46 1 -0.000001085 0.000000824 -0.000000512 47 1 -0.000001054 0.000001779 -0.000000512 48 1 -0.000000603 0.000001547 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000057 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= -8.64D-12 DEPred=-2.44D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.64518785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Quartic linear search produced a step of -0.37387. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 -0.00000 0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 0.00000 -0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 0.00000 0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 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 0.000016 0.000004 NO Predicted change in Energy=-1.636478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092278 6.695088 2 9 0 -1.721944 11.017710 3.033575 3 9 0 2.311679 9.208282 -0.085587 4 8 0 1.182234 8.320712 4.471588 5 7 0 1.081380 11.279530 4.988729 6 7 0 2.355799 11.068386 5.374952 7 7 0 2.181686 13.006232 4.224086 8 7 0 -0.474762 7.323554 6.509809 9 7 0 3.565060 4.010552 12.040689 10 6 0 2.971519 12.130621 4.894054 11 6 0 0.999566 12.431912 4.301581 12 6 0 0.044970 10.310216 5.235655 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252581 8.310138 4.388830 15 6 0 -1.247081 7.079950 3.480817 16 6 0 -1.420929 7.886513 5.817135 17 6 0 -2.169445 7.369955 8.065332 18 6 0 -0.874237 7.027263 7.792963 19 6 0 2.814063 4.523584 11.322374 20 6 0 0.071304 6.388393 8.713537 21 6 0 -0.192547 6.308626 10.084391 22 6 0 0.700500 5.696728 10.942112 23 6 0 1.887083 5.154653 10.438776 24 6 0 2.164372 5.234356 9.071831 25 6 0 1.261866 5.845927 8.221756 26 6 0 0.183830 9.635116 2.804465 27 6 0 1.217017 9.191708 1.985633 28 6 0 1.306609 9.651814 0.684947 29 6 0 0.400635 10.547860 0.149013 30 6 0 -0.631535 11.001409 0.958250 31 6 0 -0.717790 10.539232 2.255863 32 1 0 4.028143 12.282157 5.038545 33 1 0 0.071166 12.800431 3.897920 34 1 0 1.026356 7.880752 5.322889 35 1 0 -2.084114 8.960745 4.117924 36 1 0 -2.727438 7.222441 8.973516 37 1 0 -1.096389 6.741467 10.489470 38 1 0 0.491449 5.641188 12.000467 39 1 0 3.081884 4.815654 8.684648 40 1 0 1.469391 5.902952 7.163663 41 1 0 1.944189 8.496024 2.372371 42 1 0 0.507747 10.883009 -0.871662 43 1 0 -1.364382 11.708317 0.598535 44 1 0 -0.909878 10.827893 5.198375 45 1 0 0.190829 9.913829 6.237839 46 1 0 -0.389458 6.452571 3.715209 47 1 0 -2.156669 6.498620 3.621124 48 1 0 -1.184051 7.378482 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832635 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216151 4.778208 0.000000 5 N 5.378423 3.427798 5.617151 3.005363 0.000000 6 N 6.183128 4.702404 5.768832 3.121383 1.348293 7 N 7.488908 4.539809 5.745834 4.797318 2.185601 8 N 2.551585 5.223644 7.403763 2.809681 4.514976 9 N 9.329650 12.576994 13.252695 9.030317 10.427696 10 C 7.350867 5.169966 5.811392 4.230299 2.075077 11 C 6.306632 3.318799 5.600060 4.118766 1.344191 12 C 3.965645 2.910616 5.887941 2.415636 1.440378 13 C 3.993361 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753785 3.991425 5.469351 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296553 17 C 1.712920 6.230968 9.481425 5.005267 5.942906 18 C 2.538949 6.268497 8.773737 4.115048 5.456184 19 C 8.173506 11.465305 12.342624 8.000895 9.421255 20 C 3.976222 7.543757 9.507662 4.791884 6.230382 21 C 4.690739 8.615598 10.867732 6.118993 7.231773 22 C 6.061743 9.834940 11.684907 6.998932 8.170405 23 C 6.750406 10.111256 11.286027 6.791765 8.238099 24 C 6.282665 9.220150 9.983591 5.626049 7.374871 25 C 4.970312 7.909973 9.023275 4.493847 6.325273 26 C 5.199212 2.365593 3.614185 2.346011 2.877620 27 C 6.351657 3.615239 2.342758 2.634352 3.660052 28 C 7.500377 4.068644 1.341868 4.015713 4.606813 29 C 7.731752 3.612035 2.345549 4.925011 4.941822 30 C 6.820821 2.344404 3.601030 4.776969 4.388187 31 C 5.519016 1.357241 4.053578 3.666246 3.354640 32 H 8.264895 6.219504 6.217048 4.910568 3.113062 33 H 6.230812 2.672158 5.813068 4.650962 2.126861 34 H 4.165294 4.757585 5.715418 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019380 36 H 2.444970 7.120251 10.554791 6.062928 6.844384 37 H 4.413351 8.617885 11.381209 6.625786 7.456195 38 H 6.757349 10.686967 12.732247 8.021288 9.016840 39 H 7.105369 9.668344 9.838974 5.800343 7.709962 40 H 4.910261 7.307735 8.011634 3.629778 5.812786 41 H 6.505546 4.498513 2.585328 2.240093 3.916333 42 H 8.755661 4.498949 2.583950 5.964111 5.901734 43 H 7.252867 2.556210 4.497958 5.741225 5.043750 44 H 3.699626 2.319879 6.397017 3.345311 2.052568 45 H 3.617300 3.891601 6.706826 2.576926 2.053897 46 H 4.227860 4.804231 5.416284 2.555832 5.204301 47 H 3.541558 4.577813 6.406880 3.897638 5.934004 48 H 4.647242 3.726993 4.682561 3.260517 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676382 0.000000 9 N 9.783015 11.997303 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833384 0.000000 11 C 2.202429 1.316532 5.757190 11.721555 2.080961 12 C 2.436013 3.585712 3.288425 9.918936 3.463417 13 C 3.210063 4.413990 2.959538 9.974460 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698782 6.886923 3.135381 10.288309 6.730758 16 C 4.958176 6.459734 1.300751 8.866554 6.177227 17 C 6.433846 8.090435 2.300817 7.744262 7.690934 18 C 5.710568 7.604185 1.376174 6.844784 7.016964 19 C 8.855296 11.078850 6.466605 1.158954 9.960678 20 C 6.186065 8.270712 2.455428 5.378699 7.481503 21 C 7.164370 9.210759 3.726574 4.819529 8.417039 22 C 7.911258 10.037661 4.865503 3.500823 9.117649 23 C 7.799631 10.017807 5.071412 2.586639 8.976863 24 C 6.909375 9.159858 4.230098 3.503390 8.103319 25 C 6.047732 8.252115 2.851319 4.822609 7.313952 26 C 3.657747 4.167874 4.416632 11.330325 4.285456 27 C 4.038097 4.526793 5.178830 11.552568 4.491592 28 C 5.010352 4.954129 6.520974 12.879337 5.160716 29 C 5.603932 5.081531 7.184859 13.934200 5.624055 30 C 5.332533 4.753863 6.661156 13.758777 5.454143 31 C 4.410858 4.285668 5.338137 12.518358 4.806617 32 H 2.093596 2.144069 6.857734 10.847300 1.077169 33 H 3.225081 2.145468 6.092305 12.480943 3.138945 34 H 3.454149 5.367747 1.993139 8.157960 4.693501 35 H 5.072977 5.879991 3.315346 10.917315 6.017468 36 H 7.319853 8.950353 3.339854 7.701904 8.556305 37 H 7.536453 9.447121 4.069760 5.620790 8.769238 38 H 8.765143 10.843104 5.823337 3.479608 9.938039 39 H 7.111817 9.369767 4.865101 3.484919 8.239510 40 H 5.537772 7.720432 2.495068 5.635458 6.796424 41 H 3.975168 4.881314 4.934005 10.780679 4.541430 42 H 6.516889 5.768604 8.253554 14.943448 6.392980 43 H 6.087973 5.234864 7.413551 14.645063 6.117995 44 H 3.279277 3.905402 3.766905 10.645114 4.105479 45 H 2.600898 4.193050 2.688216 8.939082 3.801600 46 H 5.621115 7.058344 2.928426 9.534951 6.702693 47 H 6.657405 7.844355 3.442939 10.479396 7.722571 48 H 5.897773 6.796855 4.135521 11.231574 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505243 1.499285 2.477731 17 C 7.059169 4.642827 4.775074 3.904006 4.685365 18 C 6.701576 4.261754 4.243119 3.657464 4.328556 19 C 10.729659 8.843141 8.893758 8.885360 9.193363 20 C 7.539970 5.241856 5.256239 4.914150 5.440381 21 C 8.506271 6.291214 6.504415 6.129367 6.731580 22 C 9.463023 7.367337 7.566663 7.320516 7.834367 23 C 9.560928 7.552859 7.595341 7.511086 7.870383 24 C 8.713029 6.706151 6.560955 6.562507 6.804679 25 C 7.668883 5.507042 5.307300 5.204431 5.504010 26 C 3.275492 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631445 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577413 29 C 4.599151 5.104596 4.333169 5.071150 5.083531 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448940 5.126397 6.639661 7.570830 33 H 1.077347 2.826905 3.682257 4.707018 5.885206 34 H 4.664423 2.621646 1.920090 2.500078 3.033649 35 H 4.646700 2.757425 2.158268 1.090012 2.154976 36 H 7.928185 5.584998 5.825541 4.937372 5.690475 37 H 8.663957 6.453002 6.799781 6.301027 7.018440 38 H 10.278374 8.231759 8.528929 8.252392 8.813454 39 H 9.030764 7.163003 6.898061 7.032287 7.137704 40 H 7.144198 5.016988 4.583683 4.572021 4.725240 41 H 4.483901 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040426 43 H 4.452459 5.044189 4.676144 5.091803 5.453723 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447905 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835237 6.192381 5.727610 10.276218 6.743219 27 C 4.831428 7.193723 6.540890 10.560145 7.378070 28 C 6.074134 8.471123 7.884685 11.904874 8.754093 29 C 6.521385 8.909125 8.511750 12.921321 9.526841 30 C 5.825331 8.127930 7.909870 12.698403 9.050877 31 C 4.495996 6.775069 6.558803 11.439565 7.717104 32 H 7.044165 8.467660 7.696367 10.057632 7.993659 33 H 5.482364 7.202620 7.028131 11.452170 8.019002 34 H 2.496701 4.242058 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821532 2.724498 2.720694 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158582 5.872347 4.619221 2.667327 3.396753 40 H 3.755210 4.025697 2.674450 4.583195 2.142991 41 H 4.854062 7.113356 6.283598 9.830540 6.939754 42 H 7.578837 9.968890 9.583965 13.944744 10.595663 43 H 6.468630 8.673096 8.597228 13.567628 9.808978 44 H 3.048893 4.665114 4.601951 9.545439 5.747020 45 H 2.623883 3.921980 3.447469 7.860572 4.309532 46 H 2.745581 4.788896 4.146488 8.476586 5.019930 47 H 2.700005 4.528839 4.396401 9.376471 5.559558 48 H 3.427346 5.714994 5.377459 10.154019 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012772 9.055338 9.014339 7.910064 6.698295 27 C 8.711424 9.628094 9.391614 8.171433 7.077110 28 C 10.088306 11.009974 10.756328 9.517853 8.443357 29 C 10.818258 11.836993 11.712191 10.533792 9.381848 30 C 10.271386 11.383825 11.419648 10.339545 9.106178 31 C 8.914020 10.045513 10.136031 9.105273 7.844618 32 H 8.885823 9.449507 9.194996 8.331419 7.694815 33 H 8.971371 10.023936 10.224395 9.401933 8.275170 34 H 5.160349 6.037534 5.860441 4.727902 3.549564 35 H 6.797829 8.060857 8.379135 7.515104 6.143216 36 H 2.914580 4.237209 5.264650 5.281284 4.286547 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100730 8.731260 7.454510 6.457854 42 H 11.893295 12.903485 12.753142 11.555290 10.422626 43 H 10.977765 12.140533 12.261847 11.232143 9.968867 44 H 6.694138 7.868462 8.214039 7.466078 6.219106 45 H 5.285871 6.338288 6.570761 5.815828 4.650900 46 H 6.373850 7.347614 7.216202 6.058011 4.837753 47 H 6.757788 7.899577 8.039810 7.069651 5.768727 48 H 7.786302 8.873265 8.855658 7.735909 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174319 5.768818 6.330412 6.324691 33 H 3.350754 4.241780 4.665115 4.385992 3.517374 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235583 8.262399 9.532878 9.935547 9.105926 37 H 8.310924 9.147172 10.505865 11.120016 10.450232 38 H 10.030581 10.650331 12.032897 12.827340 12.325730 39 H 8.136490 8.216104 9.515002 10.625646 10.571200 40 H 5.880843 6.139348 7.486937 8.480727 8.301524 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359569 3.615946 4.721683 5.487567 5.324599 47 H 3.997809 4.616201 5.527935 5.915379 5.449040 48 H 2.664453 3.042316 3.799657 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771047 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335161 5.210198 0.000000 35 H 2.797453 7.017051 4.408721 3.506187 0.000000 36 H 7.756717 9.312497 8.044117 5.277445 5.197339 37 H 9.075166 9.309815 9.028995 5.700665 6.818899 38 H 10.973168 10.250807 10.820475 7.063415 8.932383 39 H 9.408833 8.362903 9.784367 4.992138 8.045140 40 H 7.096855 7.194275 7.758564 2.737959 5.590529 41 H 3.357738 5.078006 4.935932 3.150640 4.414765 42 H 3.376615 7.020067 5.159071 6.903257 5.942122 43 H 2.128750 7.008730 3.760246 6.533407 4.522530 44 H 2.962871 5.150192 2.558229 3.528476 2.456104 45 H 4.131931 4.666075 3.717796 2.380891 3.252349 46 H 4.351815 7.433067 6.367172 2.574658 3.053682 47 H 4.501207 8.585469 6.689745 3.864963 2.512794 48 H 3.200027 7.614890 5.754171 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278108 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294783 4.942074 4.287950 0.000000 40 H 4.757100 4.283378 4.941616 2.468956 0.000000 41 H 8.186649 8.843691 10.146959 7.394884 5.468631 42 H 10.990619 12.198399 13.898513 11.608705 9.502219 43 H 9.597985 11.071225 13.048304 11.517956 9.210507 44 H 5.527612 6.688000 8.667992 8.014691 5.811912 45 H 4.821181 5.458679 7.180093 6.351099 4.310337 46 H 5.805914 6.817171 8.371371 6.278936 3.955911 47 H 5.431187 6.953945 8.829560 7.477572 5.104186 48 H 6.719101 8.079161 9.864366 7.988282 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439964 6.187649 4.649092 4.322118 47 H 4.729275 6.819612 6.074925 4.773344 4.901184 48 H 3.322473 5.107260 4.707021 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675609435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277323216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000015 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1358. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2710 2660. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000233 0.000001410 -0.000000147 2 9 0.000001338 0.000001691 0.000000609 3 9 0.000000364 0.000000343 0.000000177 4 8 -0.000000092 -0.000000179 -0.000000047 5 7 0.000001457 -0.000000172 0.000000674 6 7 0.000001441 -0.000001109 0.000000658 7 7 0.000002228 -0.000000676 0.000001130 8 7 -0.000000639 0.000000077 -0.000000212 9 7 -0.000002368 -0.000003380 -0.000001089 10 6 0.000001917 -0.000001296 0.000000936 11 6 0.000002088 -0.000000016 0.000000895 12 6 0.000000918 0.000000191 0.000000444 13 6 0.000000337 0.000000438 0.000000145 14 6 -0.000000101 0.000001124 -0.000000046 15 6 -0.000000777 0.000001310 -0.000000374 16 6 -0.000000448 0.000000893 -0.000000225 17 6 -0.000000489 0.000000680 -0.000000309 18 6 -0.000000781 0.000000016 -0.000000281 19 6 -0.000002112 -0.000002785 -0.000000976 20 6 -0.000001167 -0.000000631 -0.000000580 21 6 -0.000001189 -0.000000890 -0.000000632 22 6 -0.000001550 -0.000001522 -0.000000681 23 6 -0.000001795 -0.000002060 -0.000000890 24 6 -0.000001769 -0.000001872 -0.000000888 25 6 -0.000001431 -0.000001152 -0.000000606 26 6 0.000000624 0.000000740 0.000000240 27 6 0.000000353 0.000000402 0.000000168 28 6 0.000000629 0.000000651 0.000000302 29 6 0.000001082 0.000001294 0.000000501 30 6 0.000001302 0.000001646 0.000000623 31 6 0.000001043 0.000001369 0.000000523 32 1 0.000002010 -0.000001852 0.000000948 33 1 0.000002313 0.000000509 0.000001094 34 1 -0.000000342 -0.000000339 -0.000000157 35 1 0.000000239 0.000001619 0.000000112 36 1 -0.000000695 0.000000761 -0.000000325 37 1 -0.000000947 -0.000000495 -0.000000436 38 1 -0.000001530 -0.000001707 -0.000000699 39 1 -0.000001975 -0.000002274 -0.000000916 40 1 -0.000001391 -0.000001046 -0.000000652 41 1 -0.000000021 -0.000000071 -0.000000007 42 1 0.000001263 0.000001494 0.000000578 43 1 0.000001694 0.000002115 0.000000791 44 1 0.000001227 0.000000720 0.000000576 45 1 0.000000734 -0.000000131 0.000000358 46 1 -0.000001091 0.000000820 -0.000000520 47 1 -0.000001068 0.000001781 -0.000000505 48 1 -0.000000603 0.000001560 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000027 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -4.55D-13 DEPred=-1.64D-11 R= 2.78D-02 Trust test= 2.78D-02 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.10099950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20417 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97417 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 0.00000 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-0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.531181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092296 6.695093 2 9 0 -1.721947 11.017702 3.033572 3 9 0 2.311689 9.208291 -0.085583 4 8 0 1.182238 8.320714 4.471589 5 7 0 1.081371 11.279534 4.988729 6 7 0 2.355792 11.068395 5.374951 7 7 0 2.181667 13.006243 4.224088 8 7 0 -0.474762 7.323546 6.509806 9 7 0 3.565053 4.010535 12.040685 10 6 0 2.971506 12.130635 4.894054 11 6 0 0.999551 12.431916 4.301583 12 6 0 0.044966 10.310214 5.235655 13 6 0 0.064278 9.133269 4.230943 14 6 0 -1.252577 8.310133 4.388827 15 6 0 -1.247071 7.079942 3.480817 16 6 0 -1.420926 7.886512 5.817133 17 6 0 -2.169437 7.369974 8.065337 18 6 0 -0.874233 7.027266 7.792964 19 6 0 2.814058 4.523570 11.322371 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192535 6.308647 10.084394 22 6 0 0.700510 5.696744 10.942114 23 6 0 1.887079 5.154644 10.438773 24 6 0 2.164357 5.234325 9.071825 25 6 0 1.261854 5.845902 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191711 1.985635 28 6 0 1.306616 9.651819 0.684949 29 6 0 0.400639 10.547863 0.149014 30 6 0 -0.631534 11.001407 0.958250 31 6 0 -0.717789 10.539229 2.255861 32 1 0 4.028129 12.282176 5.038544 33 1 0 0.071148 12.800431 3.897923 34 1 0 1.026359 7.880751 5.322888 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727427 7.222470 8.973524 37 1 0 -1.096366 6.741508 10.489476 38 1 0 0.491468 5.641220 12.000472 39 1 0 3.081858 4.815604 8.684639 40 1 0 1.469370 5.902910 7.163655 41 1 0 1.944197 8.496030 2.372374 42 1 0 0.507752 10.883013 -0.871660 43 1 0 -1.364382 11.708313 0.598533 44 1 0 -0.909884 10.827886 5.198375 45 1 0 0.190827 9.913828 6.237838 46 1 0 -0.389449 6.452566 3.715215 47 1 0 -2.156659 6.498611 3.621121 48 1 0 -1.184036 7.378472 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832622 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378403 3.427796 5.617150 3.005365 0.000000 6 N 6.183111 4.702401 5.768827 3.121385 1.348293 7 N 7.488885 4.539805 5.745835 4.797322 2.185601 8 N 2.551585 5.223644 7.403765 2.809683 4.514982 9 N 9.329650 12.576997 13.252697 9.030320 10.427708 10 C 7.350848 5.169962 5.811389 4.230302 2.075077 11 C 6.306608 3.318796 5.600062 4.118769 1.344191 12 C 3.965626 2.910616 5.887940 2.415635 1.440378 13 C 3.993354 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753796 3.991427 5.469356 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712920 6.230958 9.481425 5.005263 5.942889 18 C 2.538949 6.268493 8.773738 4.115047 5.456180 19 C 8.173506 11.465307 12.342626 8.000897 9.421267 20 C 3.976222 7.543756 9.507663 4.791884 6.230384 21 C 4.690739 8.615590 10.867728 6.118986 7.231760 22 C 6.061743 9.834934 11.684904 6.998927 8.170397 23 C 6.750405 10.111257 11.286028 6.791766 8.238108 24 C 6.282664 9.220157 9.983598 5.626058 7.374895 25 C 4.970312 7.909980 9.023282 4.493857 6.325295 26 C 5.199206 2.365593 3.614185 2.346011 2.877620 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015714 4.606812 29 C 7.731748 3.612035 2.345549 4.925012 4.941820 30 C 6.820814 2.344404 3.601030 4.776970 4.388185 31 C 5.519007 1.357241 4.053578 3.666246 3.354638 32 H 8.264877 6.219500 6.217043 4.910571 3.113062 33 H 6.230786 2.672155 5.813073 4.650965 2.126861 34 H 4.165291 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353313 6.087181 3.347200 4.019380 36 H 2.444970 7.120239 10.554791 6.062923 6.844363 37 H 4.413351 8.617870 11.381201 6.625774 7.456167 38 H 6.757349 10.686957 12.732240 8.021280 9.016824 39 H 7.105368 9.668357 9.838987 5.800357 7.709999 40 H 4.910260 7.307748 8.011648 3.629799 5.812824 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901731 43 H 7.252858 2.556210 4.497958 5.741225 5.043747 44 H 3.699601 2.319880 6.397018 3.345311 2.052568 45 H 3.617281 3.891602 6.706825 2.576925 2.053898 46 H 4.227869 4.804234 5.416293 2.555833 5.204303 47 H 3.541576 4.577813 6.406883 3.897639 5.934004 48 H 4.647252 3.726997 4.682563 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829475 6.676389 0.000000 9 N 9.783033 11.997321 7.608336 0.000000 10 C 1.318605 1.356241 6.131518 10.833405 0.000000 11 C 2.202429 1.316532 5.757195 11.721569 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210063 4.413991 2.959540 9.974463 4.227989 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698782 6.886925 3.135375 10.288301 6.730759 16 C 4.958176 6.459731 1.300751 8.866554 6.177226 17 C 6.433832 8.090416 2.300817 7.744262 7.690919 18 C 5.710567 7.604181 1.376174 6.844784 7.016962 19 C 8.855312 11.078866 6.466605 1.158954 9.960697 20 C 6.186070 8.270714 2.455428 5.378699 7.481507 21 C 7.164358 9.210744 3.726573 4.819529 8.417026 22 C 7.911252 10.037653 4.865502 3.500823 9.117642 23 C 7.799644 10.017819 5.071411 2.586639 8.976878 24 C 6.909407 9.159888 4.230098 3.503390 8.103354 25 C 6.047761 8.252142 2.851319 4.822609 7.313983 26 C 3.657744 4.167874 4.416634 11.330328 4.285455 27 C 4.038094 4.526794 5.178832 11.552570 4.491591 28 C 5.010347 4.954128 6.520976 12.879339 5.160713 29 C 5.603926 5.081528 7.184860 13.934203 5.624049 30 C 5.332528 4.753859 6.661158 13.758780 5.454137 31 C 4.410854 4.285665 5.338139 12.518361 4.806613 32 H 2.093596 2.144069 6.857743 10.847325 1.077169 33 H 3.225082 2.145468 6.092308 12.480954 3.138945 34 H 3.454154 5.367753 1.993141 8.157962 4.693508 35 H 5.072977 5.879989 3.315347 10.917316 6.017467 36 H 7.319835 8.950328 3.339854 7.701903 8.556284 37 H 7.536425 9.447089 4.069758 5.620791 8.769208 38 H 8.765128 10.843085 5.823335 3.479609 9.938021 39 H 7.111864 9.369815 4.865102 3.484919 8.239562 40 H 5.537819 7.720476 2.495070 5.635459 6.796474 41 H 3.975165 4.881317 4.934007 10.780681 4.541430 42 H 6.516883 5.768601 8.253556 14.943450 6.392973 43 H 6.087968 5.234859 7.413552 14.645067 6.117989 44 H 3.279278 3.905402 3.766907 10.645119 4.105478 45 H 2.600899 4.193050 2.688221 8.939089 3.801600 46 H 5.621117 7.058348 2.928417 9.534939 6.702697 47 H 6.657406 7.844356 3.442934 10.479388 7.722572 48 H 5.897772 6.796856 4.135516 11.231564 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059150 4.642812 4.775068 3.904006 4.685371 18 C 6.701571 4.261749 4.243118 3.657463 4.328555 19 C 10.729671 8.843146 8.893760 8.885359 9.193355 20 C 7.539970 5.241855 5.256238 4.914149 5.440377 21 C 8.506257 6.291202 6.504409 6.129365 6.731579 22 C 9.463014 7.367329 7.566659 7.320514 7.834364 23 C 9.560937 7.552863 7.595342 7.511085 7.870376 24 C 8.713053 6.706167 6.560963 6.562507 6.804668 25 C 7.668905 5.507057 5.307309 5.204431 5.504000 26 C 3.275493 2.526999 1.516899 2.515761 3.005636 27 C 3.988713 3.631445 2.524608 3.556886 3.573079 28 C 4.572010 4.768036 3.792937 4.697691 4.577417 29 C 4.599150 5.104595 4.333169 5.071151 5.083535 30 C 3.985558 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131200 3.707738 32 H 3.120547 4.448941 5.126397 6.639662 7.570831 33 H 1.077347 2.826904 3.682258 4.707017 5.885208 34 H 4.664428 2.621648 1.920090 2.500077 3.033645 35 H 4.646698 2.757426 2.158268 1.090012 2.154976 36 H 7.928161 5.584979 5.825534 4.937372 5.690483 37 H 8.663927 6.452979 6.799768 6.301024 7.018443 38 H 10.278356 8.231745 8.528921 8.252389 8.813453 39 H 9.030803 7.163027 6.898075 7.032287 7.137690 40 H 7.144236 5.017015 4.583700 4.572022 4.725225 41 H 4.483904 3.885449 2.719273 3.784178 3.663078 42 H 5.422491 6.151550 5.412470 6.114834 6.040431 43 H 4.452456 5.044189 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166505 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416782 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276220 6.743218 27 C 4.831428 7.193721 6.540890 10.560147 7.378070 28 C 6.074135 8.471122 7.884685 11.904876 8.754094 29 C 6.521385 8.909122 8.511749 12.921323 9.526841 30 C 5.825330 8.127924 7.909868 12.698405 9.050876 31 C 4.495995 6.775063 6.558800 11.439567 7.717103 32 H 7.044165 8.467646 7.696366 10.057654 7.993666 33 H 5.482359 7.202599 7.028123 11.452179 8.019000 34 H 2.496701 4.242055 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619220 2.667327 3.396753 40 H 3.755211 4.025695 2.674450 4.583196 2.142991 41 H 4.854063 7.113355 6.283599 9.830541 6.939755 42 H 7.578837 9.968887 9.583965 13.944746 10.595664 43 H 6.468628 8.673089 8.597225 13.567630 9.808977 44 H 3.048887 4.665095 4.601943 9.545443 5.747016 45 H 2.623881 3.921963 3.447464 7.860578 4.309531 46 H 2.745580 4.788900 4.146485 8.476574 5.019924 47 H 2.700007 4.528851 4.396404 9.376463 5.559556 48 H 3.427346 5.715000 5.377458 10.154010 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012765 9.055333 9.014341 7.910072 6.698303 27 C 8.711418 9.628089 9.391616 8.171440 7.077118 28 C 10.088301 11.009969 10.756329 9.517860 8.443364 29 C 10.818252 11.836988 11.712193 10.533800 9.381856 30 C 10.271379 11.383820 11.419649 10.339553 9.106185 31 C 8.914014 10.045508 10.136032 9.105280 7.844626 32 H 8.885812 9.449502 9.195014 8.331458 7.694849 33 H 8.971355 10.023926 10.224402 9.401954 8.275188 34 H 5.160344 6.037530 5.860442 4.727910 3.549574 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914581 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296114 9.100726 8.731261 7.454518 6.457863 42 H 11.893290 12.903481 12.753143 11.555298 10.422634 43 H 10.977758 12.140528 12.261848 11.232150 9.968874 44 H 6.694124 7.868452 8.214041 7.466090 6.219118 45 H 5.285857 6.338279 6.570766 5.815844 4.650917 46 H 6.373847 7.347609 7.216192 6.057995 4.837739 47 H 6.757793 7.899579 8.039804 7.069637 5.768714 48 H 7.786300 8.873261 8.855650 7.735897 6.465817 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174316 5.768813 6.330405 6.324685 33 H 3.350756 4.241784 4.665120 4.385995 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262396 9.532876 9.935543 9.105919 37 H 8.310912 9.147162 10.505854 11.120005 10.450219 38 H 10.030573 10.650323 12.032890 12.827332 12.325722 39 H 8.136504 8.216118 9.515015 10.625659 10.571213 40 H 5.880859 6.139364 7.486951 8.480740 8.301538 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771042 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335168 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756709 9.312477 8.044091 5.277441 5.197338 37 H 9.075153 9.309785 9.028964 5.700654 6.818897 38 H 10.973160 10.250790 10.820456 7.063408 8.932382 39 H 9.408846 8.362962 9.784400 4.992151 8.045142 40 H 7.096869 7.194329 7.758596 2.737980 5.590531 41 H 3.357738 5.078005 4.935937 3.150640 4.414765 42 H 3.376615 7.020059 5.159074 6.903257 5.942121 43 H 2.128750 7.008723 3.760246 6.533407 4.522529 44 H 2.962872 5.150192 2.558228 3.528477 2.456104 45 H 4.131931 4.666076 3.717795 2.380893 3.252351 46 H 4.351820 7.433071 6.367176 2.574653 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512793 48 H 3.200031 7.614889 5.754174 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843682 10.146952 7.394897 5.468648 42 H 10.990615 12.198388 13.898505 11.608718 9.502232 43 H 9.597977 11.071212 13.048296 11.517969 9.210520 44 H 5.527589 6.687975 8.667977 8.014711 5.811933 45 H 4.821161 5.458654 7.180077 6.351125 4.310367 46 H 5.805921 6.817172 8.371367 6.278917 3.955890 47 H 5.431203 6.953957 8.829565 7.477553 5.104164 48 H 6.719109 8.079163 9.864364 7.988267 5.618644 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380070 6.439973 6.187656 4.649091 4.322116 47 H 4.729278 6.819615 6.074926 4.773342 4.901184 48 H 3.322472 5.107265 4.707027 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677753549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279467264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000002 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3448 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 0.000001388 -0.000000110 2 9 0.000001315 0.000001708 0.000000628 3 9 0.000000368 0.000000330 0.000000171 4 8 -0.000000105 -0.000000214 -0.000000061 5 7 0.000001458 -0.000000352 0.000000688 6 7 0.000001268 -0.000000984 0.000000641 7 7 0.000002452 -0.000000630 0.000001087 8 7 -0.000000674 0.000000216 -0.000000300 9 7 -0.000002461 -0.000003317 -0.000001180 10 6 0.000001919 -0.000001275 0.000000902 11 6 0.000002081 -0.000000118 0.000001038 12 6 0.000000953 0.000000237 0.000000465 13 6 0.000000288 0.000000456 0.000000158 14 6 -0.000000097 0.000001091 -0.000000068 15 6 -0.000000749 0.000001345 -0.000000368 16 6 -0.000000196 0.000000815 -0.000000069 17 6 -0.000000628 0.000000666 -0.000000263 18 6 -0.000000769 0.000000088 -0.000000498 19 6 -0.000001928 -0.000002904 -0.000000804 20 6 -0.000001139 -0.000000688 -0.000000534 21 6 -0.000001182 -0.000000884 -0.000000560 22 6 -0.000001625 -0.000001531 -0.000000680 23 6 -0.000001858 -0.000002026 -0.000000888 24 6 -0.000001715 -0.000001837 -0.000000919 25 6 -0.000001461 -0.000001144 -0.000000695 26 6 0.000000588 0.000000726 0.000000304 27 6 0.000000356 0.000000391 0.000000178 28 6 0.000000592 0.000000695 0.000000265 29 6 0.000001079 0.000001284 0.000000510 30 6 0.000001332 0.000001632 0.000000616 31 6 0.000001091 0.000001358 0.000000480 32 1 0.000001993 -0.000001845 0.000000936 33 1 0.000002249 0.000000542 0.000001052 34 1 -0.000000341 -0.000000337 -0.000000163 35 1 0.000000223 0.000001627 0.000000100 36 1 -0.000000715 0.000000740 -0.000000334 37 1 -0.000000960 -0.000000530 -0.000000444 38 1 -0.000001537 -0.000001746 -0.000000703 39 1 -0.000001929 -0.000002255 -0.000000916 40 1 -0.000001374 -0.000001010 -0.000000634 41 1 -0.000000005 -0.000000092 -0.000000003 42 1 0.000001256 0.000001485 0.000000597 43 1 0.000001698 0.000002114 0.000000793 44 1 0.000001228 0.000000737 0.000000579 45 1 0.000000737 -0.000000118 0.000000321 46 1 -0.000001094 0.000000828 -0.000000516 47 1 -0.000001076 0.000001771 -0.000000504 48 1 -0.000000610 0.000001563 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001113 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 0.000000046 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= -6.82D-12 DEPred=-3.53D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.10694856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 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 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.755839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900738 8.092268 6.695088 2 9 0 -1.721937 11.017722 3.033579 3 9 0 2.311661 9.208260 -0.085595 4 8 0 1.182229 8.320708 4.471585 5 7 0 1.081394 11.279524 4.988726 6 7 0 2.355811 11.068373 5.374952 7 7 0 2.181713 13.006217 4.224079 8 7 0 -0.474764 7.323563 6.509814 9 7 0 3.565071 4.010573 12.040691 10 6 0 2.971539 12.130603 4.894051 11 6 0 0.999590 12.431904 4.301574 12 6 0 0.044977 10.310218 5.235655 13 6 0 0.064274 9.133272 4.230944 14 6 0 -1.252586 8.310147 4.388834 15 6 0 -1.247097 7.079959 3.480820 16 6 0 -1.420933 7.886520 5.817139 17 6 0 -2.169453 7.369944 8.065331 18 6 0 -0.874241 7.027262 7.792965 19 6 0 2.814072 4.523601 11.322376 20 6 0 0.071301 6.388395 8.713538 21 6 0 -0.192577 6.308573 10.084384 22 6 0 0.700474 5.696680 10.942105 23 6 0 1.887087 5.154664 10.438778 24 6 0 2.164403 5.234420 9.071841 25 6 0 1.261893 5.845986 8.221767 26 6 0 0.183826 9.635115 2.804465 27 6 0 1.217007 9.191698 1.985630 28 6 0 1.306598 9.651801 0.684942 29 6 0 0.400628 10.547853 0.149010 30 6 0 -0.631536 11.001411 0.958250 31 6 0 -0.717789 10.539237 2.255864 32 1 0 4.028164 12.282132 5.038543 33 1 0 0.071192 12.800428 3.897911 34 1 0 1.026351 7.880750 5.322888 35 1 0 -2.084117 8.960758 4.117933 36 1 0 -2.727449 7.222426 8.973512 37 1 0 -1.096444 6.741365 10.489458 38 1 0 0.491401 5.641098 12.000454 39 1 0 3.081938 4.815764 8.684665 40 1 0 1.469440 5.903051 7.163680 41 1 0 1.944176 8.496010 2.372366 42 1 0 0.507738 10.882999 -0.871666 43 1 0 -1.364379 11.708323 0.598536 44 1 0 -0.909867 10.827902 5.198376 45 1 0 0.190835 9.913831 6.237838 46 1 0 -0.389474 6.452578 3.715204 47 1 0 -2.156686 6.498632 3.621133 48 1 0 -1.184074 7.378493 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832650 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654758 4.216151 4.778207 0.000000 5 N 5.378443 3.427800 5.617155 3.005361 0.000000 6 N 6.183144 4.702407 5.768843 3.121383 1.348293 7 N 7.488930 4.539811 5.745838 4.797314 2.185601 8 N 2.551584 5.223645 7.403760 2.809679 4.514971 9 N 9.329652 12.576990 13.252691 9.030314 10.427680 10 C 7.350886 5.169969 5.811403 4.230296 2.075077 11 C 6.306656 3.318800 5.600060 4.118761 1.344191 12 C 3.965663 2.910616 5.887943 2.415635 1.440378 13 C 3.993369 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063980 5.790594 2.436244 3.824204 15 C 3.753774 3.991425 5.469345 2.902188 5.033091 16 C 1.732903 4.200386 7.107850 2.962344 4.296555 17 C 1.712920 6.230978 9.481423 5.005271 5.942923 18 C 2.538949 6.268502 8.773736 4.115050 5.456189 19 C 8.173508 11.465302 12.342620 8.000892 9.421242 20 C 3.976222 7.543760 9.507660 4.791884 6.230382 21 C 4.690739 8.615618 10.867744 6.119010 7.231810 22 C 6.061743 9.834956 11.684917 6.998945 8.170433 23 C 6.750407 10.111255 11.286023 6.791763 8.238089 24 C 6.282667 9.220132 9.983573 5.626028 7.374823 25 C 4.970315 7.909955 9.023256 4.493824 6.325224 26 C 5.199218 2.365593 3.614185 2.346010 2.877622 27 C 6.351659 3.615239 2.342758 2.634352 3.660055 28 C 7.500378 4.068644 1.341868 4.015712 4.606817 29 C 7.731756 3.612035 2.345548 4.925011 4.941826 30 C 6.820828 2.344404 3.601030 4.776969 4.388191 31 C 5.519025 1.357241 4.053578 3.666246 3.354642 32 H 8.264912 6.219508 6.217062 4.910567 3.113062 33 H 6.230838 2.672157 5.813063 4.650957 2.126861 34 H 4.165297 4.757585 5.715417 0.970864 3.415605 35 H 2.839520 2.353317 6.087181 3.347200 4.019381 36 H 2.444968 7.120262 10.554790 6.062932 6.844403 37 H 4.413350 8.617924 11.381235 6.625818 7.456267 38 H 6.757348 10.686993 12.732265 8.021310 9.016888 39 H 7.105372 9.668313 9.838943 5.800307 7.709885 40 H 4.910265 7.307700 8.011599 3.629728 5.812698 41 H 6.505545 4.498513 2.585328 2.240093 3.916336 42 H 8.755664 4.498949 2.583950 5.964110 5.901738 43 H 7.252876 2.556210 4.497958 5.741225 5.043753 44 H 3.699650 2.319878 6.397017 3.345311 2.052568 45 H 3.617318 3.891600 6.706828 2.576927 2.053897 46 H 4.227853 4.804228 5.416271 2.555831 5.204298 47 H 3.541538 4.577817 6.406875 3.897638 5.934005 48 H 4.647230 3.726991 4.682559 3.260523 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829459 6.676377 0.000000 9 N 9.782992 11.997280 7.608336 0.000000 10 C 1.318605 1.356241 6.131503 10.833357 0.000000 11 C 2.202429 1.316532 5.757186 11.721538 2.080961 12 C 2.436013 3.585712 3.288423 9.918928 3.463417 13 C 3.210065 4.413989 2.959537 9.974457 4.227990 14 C 4.647663 5.820191 2.465139 10.012346 5.717899 15 C 5.698783 6.886922 3.135386 10.288319 6.730759 16 C 4.958177 6.459736 1.300751 8.866555 6.177228 17 C 6.433859 8.090453 2.300816 7.744265 7.690949 18 C 5.710570 7.604190 1.376174 6.844785 7.016967 19 C 8.855275 11.078830 6.466606 1.158954 9.960654 20 C 6.186060 8.270710 2.455428 5.378700 7.481498 21 C 7.164407 9.210801 3.726578 4.819529 8.417078 22 C 7.911284 10.037692 4.865505 3.500823 9.117678 23 C 7.799614 10.017792 5.071412 2.586639 8.976845 24 C 6.909315 9.159799 4.230095 3.503391 8.103254 25 C 6.047672 8.252059 2.851314 4.822609 7.313890 26 C 3.657752 4.167875 4.416631 11.330321 4.285461 27 C 4.038105 4.526795 5.178828 11.552564 4.491599 28 C 5.010362 4.954132 6.520972 12.879333 5.160726 29 C 5.603941 5.081536 7.184858 13.934196 5.624064 30 C 5.332540 4.753868 6.661156 13.758773 5.454151 31 C 4.410864 4.285671 5.338137 12.518355 4.806623 32 H 2.093596 2.144069 6.857726 10.847268 1.077169 33 H 3.225081 2.145468 6.092303 12.480930 3.138945 34 H 3.454145 5.367742 1.993138 8.157957 4.693496 35 H 5.072978 5.879992 3.315346 10.917315 6.017469 36 H 7.319869 8.950375 3.339854 7.701908 8.556323 37 H 7.536527 9.447203 4.069768 5.620790 8.769318 38 H 8.765194 10.843161 5.823341 3.479609 9.938095 39 H 7.111721 9.369671 4.865096 3.484920 8.239405 40 H 5.537667 7.720333 2.495060 5.635458 6.796316 41 H 3.975175 4.881315 4.934002 10.780675 4.541436 42 H 6.516899 5.768610 8.253553 14.943443 6.392990 43 H 6.087980 5.234869 7.413551 14.645059 6.118003 44 H 3.279277 3.905403 3.766905 10.645108 4.105479 45 H 2.600896 4.193050 2.688212 8.939073 3.801599 46 H 5.621114 7.058338 2.928435 9.534965 6.702690 47 H 6.657406 7.844355 3.442942 10.479404 7.722572 48 H 5.897779 6.796855 4.135527 11.231585 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697744 2.530032 1.560956 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368090 2.891597 2.505244 1.499285 2.477730 17 C 7.059189 4.642843 4.775080 3.904005 4.685358 18 C 6.701583 4.261761 4.243122 3.657465 4.328556 19 C 10.729645 8.843134 8.893755 8.885361 9.193371 20 C 7.539970 5.241857 5.256239 4.914150 5.440384 21 C 8.506311 6.291246 6.504434 6.129372 6.731576 22 C 9.463053 7.367360 7.566677 7.320520 7.834365 23 C 9.560917 7.552854 7.595339 7.511087 7.870391 24 C 8.712980 6.706118 6.560935 6.562504 6.804694 25 C 7.668835 5.507006 5.307278 5.204427 5.504026 26 C 3.275490 2.527000 1.516899 2.515760 3.005631 27 C 3.988710 3.631447 2.524607 3.556883 3.573072 28 C 4.572008 4.768038 3.792937 4.697689 4.577407 29 C 4.599151 5.104597 4.333169 5.071149 5.083526 30 C 3.985561 4.385385 3.832051 4.404261 4.703196 31 C 3.273608 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682254 4.707018 5.885203 34 H 4.664419 2.621645 1.920090 2.500078 3.033652 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928208 5.585014 5.825547 4.937371 5.690467 37 H 8.664035 6.453062 6.799815 6.301037 7.018430 38 H 10.278427 8.231798 8.528952 8.252398 8.813448 39 H 9.030684 7.162948 6.898029 7.032280 7.137725 40 H 7.144112 5.016921 4.583640 4.572013 4.725266 41 H 4.483899 3.885451 2.719273 3.784174 3.663071 42 H 5.422494 6.151552 5.412470 6.114832 6.040421 43 H 4.452461 5.044190 4.676144 5.091804 5.453721 44 H 2.650113 1.086790 2.180974 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207093 46 H 6.166496 4.169161 2.767308 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165260 1.088569 48 H 5.812568 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018464 2.496353 3.709271 1.398292 22 C 5.963308 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192386 5.727612 10.276215 6.743219 27 C 4.831426 7.193724 6.540890 10.560141 7.378069 28 C 6.074133 8.471124 7.884685 11.904870 8.754092 29 C 6.521385 8.909128 8.511751 12.921317 9.526841 30 C 5.825332 8.127936 7.909873 12.698399 9.050878 31 C 4.495999 6.775077 6.558806 11.439562 7.717105 32 H 7.044166 8.467674 7.696368 10.057603 7.993653 33 H 5.482369 7.202642 7.028139 11.452159 8.019005 34 H 2.496701 4.242061 3.231405 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690559 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724491 2.720696 4.572130 2.154556 38 H 6.850717 5.055121 4.635665 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674452 4.583195 2.142991 41 H 4.854059 7.113355 6.283597 9.830536 6.939752 42 H 7.578837 9.968893 9.583966 13.944741 10.595663 43 H 6.468632 8.673103 8.597231 13.567625 9.808980 44 H 3.048899 4.665133 4.601959 9.545434 5.747024 45 H 2.623885 3.921996 3.447476 7.860565 4.309533 46 H 2.745583 4.788892 4.146492 8.476599 5.019938 47 H 2.700002 4.528824 4.396396 9.376478 5.559557 48 H 3.427346 5.714988 5.377460 10.154030 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055352 9.014337 7.910045 6.698275 27 C 8.711438 9.628105 9.391611 8.171413 7.077090 28 C 10.088320 11.009985 10.756325 9.517834 8.443338 29 C 10.818273 11.837005 11.712189 10.533773 9.381830 30 C 10.271403 11.383839 11.419646 10.339527 9.106160 31 C 8.914039 10.045527 10.136029 9.105254 7.844599 32 H 8.885863 9.449536 9.194973 8.331347 7.694747 33 H 8.971410 10.023967 10.224388 9.401891 8.275129 34 H 5.160365 6.037546 5.860439 4.727883 3.549541 35 H 6.797834 8.060861 8.379134 7.515099 6.143211 36 H 2.914574 4.237206 5.264654 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296132 9.100740 8.731256 7.454490 6.457834 42 H 11.893311 12.903497 12.753139 11.555272 10.422608 43 H 10.977784 12.140548 12.261845 11.232125 9.968849 44 H 6.694170 7.868486 8.214036 7.466050 6.219077 45 H 5.285906 6.338314 6.570756 5.815791 4.650860 46 H 6.373849 7.347617 7.216214 6.058032 4.837775 47 H 6.757771 7.899565 8.039815 7.069672 5.768749 48 H 7.786301 8.873267 8.855668 7.735924 6.465842 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174328 5.768831 6.330424 6.324701 33 H 3.350749 4.241774 4.665110 4.385987 3.517371 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032103 36 H 7.235588 8.262401 9.532880 9.935551 9.105932 37 H 8.310957 9.147201 10.505893 11.120047 10.450266 38 H 10.030603 10.650351 12.032918 12.827362 12.325754 39 H 8.136458 8.216072 9.514970 10.625614 10.571168 40 H 5.880804 6.139309 7.486901 8.480692 8.301489 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185988 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359563 3.615935 4.721671 5.487557 5.324591 47 H 3.997809 4.616197 5.527932 5.915377 5.449041 48 H 2.664453 3.042316 3.799655 4.217366 3.951506 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335156 5.210194 0.000000 35 H 2.797454 7.017052 4.408723 3.506187 0.000000 36 H 7.756724 9.312513 8.044143 5.277448 5.197338 37 H 9.075202 9.309896 9.029070 5.700694 6.818910 38 H 10.973193 10.250865 10.820527 7.063435 8.932389 39 H 9.408801 8.362786 9.784297 4.992106 8.045131 40 H 7.096819 7.194160 7.758489 2.737907 5.590520 41 H 3.357738 5.078014 4.935927 3.150639 4.414764 42 H 3.376615 7.020081 5.159067 6.903257 5.942123 43 H 2.128750 7.008740 3.760244 6.533407 4.522532 44 H 2.962870 5.150192 2.558231 3.528476 2.456104 45 H 4.131931 4.666074 3.717797 2.380890 3.252346 46 H 4.351809 7.433064 6.367165 2.574662 3.053682 47 H 4.501208 8.585470 6.689745 3.864964 2.512796 48 H 3.200024 7.614896 5.754167 3.670519 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692970 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843717 10.146978 7.394851 5.468591 42 H 10.990622 12.198429 13.898535 11.608673 9.502185 43 H 9.597993 11.071260 13.048329 11.517924 9.210474 44 H 5.527632 6.688060 8.668031 8.014644 5.811856 45 H 4.821198 5.458745 7.180135 6.351041 4.310263 46 H 5.805910 6.817164 8.371368 6.278965 3.955948 47 H 5.431170 6.953915 8.829539 7.477605 5.104228 48 H 6.719093 8.079156 9.864364 7.988303 5.618682 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380052 6.439953 6.187642 4.649093 4.322119 47 H 4.729271 6.819609 6.074926 4.773346 4.901182 48 H 3.322474 5.107255 4.707016 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673531180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275245009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000028 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2906 895. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 0.000001427 -0.000000099 2 9 0.000001344 0.000001664 0.000000622 3 9 0.000000401 0.000000337 0.000000160 4 8 -0.000000123 -0.000000207 -0.000000024 5 7 0.000001427 -0.000000121 0.000000643 6 7 0.000001534 -0.000001136 0.000000661 7 7 0.000002226 -0.000000735 0.000001142 8 7 -0.000000595 0.000000171 -0.000000320 9 7 -0.000002365 -0.000003360 -0.000001089 10 6 0.000001906 -0.000001294 0.000000935 11 6 0.000002099 0.000000043 0.000000906 12 6 0.000000898 0.000000088 0.000000409 13 6 0.000000428 0.000000510 0.000000143 14 6 -0.000000165 0.000001085 -0.000000037 15 6 -0.000000740 0.000001339 -0.000000345 16 6 -0.000000509 0.000000861 -0.000000350 17 6 -0.000000627 0.000000676 -0.000000297 18 6 -0.000000877 -0.000000003 -0.000000193 19 6 -0.000002165 -0.000002800 -0.000001027 20 6 -0.000001123 -0.000000665 -0.000000486 21 6 -0.000001188 -0.000000851 -0.000000625 22 6 -0.000001464 -0.000001557 -0.000000683 23 6 -0.000001823 -0.000002030 -0.000000837 24 6 -0.000001747 -0.000001905 -0.000000842 25 6 -0.000001445 -0.000001188 -0.000000627 26 6 0.000000566 0.000000790 0.000000258 27 6 0.000000370 0.000000414 0.000000130 28 6 0.000000579 0.000000663 0.000000334 29 6 0.000001077 0.000001303 0.000000492 30 6 0.000001320 0.000001631 0.000000608 31 6 0.000001064 0.000001341 0.000000541 32 1 0.000001980 -0.000001854 0.000000955 33 1 0.000002289 0.000000512 0.000001090 34 1 -0.000000345 -0.000000309 -0.000000153 35 1 0.000000247 0.000001620 0.000000107 36 1 -0.000000656 0.000000744 -0.000000338 37 1 -0.000000930 -0.000000468 -0.000000451 38 1 -0.000001518 -0.000001702 -0.000000715 39 1 -0.000001979 -0.000002282 -0.000000910 40 1 -0.000001401 -0.000001043 -0.000000677 41 1 -0.000000008 -0.000000073 -0.000000012 42 1 0.000001262 0.000001492 0.000000587 43 1 0.000001693 0.000002113 0.000000796 44 1 0.000001213 0.000000715 0.000000561 45 1 0.000000740 -0.000000101 0.000000377 46 1 -0.000001109 0.000000808 -0.000000528 47 1 -0.000001080 0.000001783 -0.000000513 48 1 -0.000000595 0.000001559 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003360 RMS 0.000001114 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 0.000000047 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= 3.41D-11 DEPred=-2.76D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.06901376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905165D-03 Quartic linear search produced a step of -0.79964. Iteration 1 RMS(Cart)= 0.00003969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 -0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 0.00000 -0.00000 1.92776 A13 2.13795 0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 -0.00000 0.00000 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0.00000 -0.00001 -3.14014 D28 0.01029 -0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.23289 0.00000 0.00000 -0.00000 0.00000 1.23290 D31 -2.93660 0.00000 0.00000 -0.00000 0.00000 -2.93659 D32 -0.82672 0.00000 0.00000 -0.00000 0.00000 -0.82672 D33 -2.93929 0.00000 0.00000 -0.00000 0.00000 -2.93929 D34 -0.82560 0.00000 0.00000 -0.00000 0.00000 -0.82560 D35 1.28428 0.00000 0.00000 -0.00000 0.00000 1.28428 D36 -0.85596 0.00000 0.00000 0.00000 0.00000 -0.85596 D37 1.25773 0.00000 0.00000 -0.00000 0.00000 1.25774 D38 -2.91557 -0.00000 0.00000 0.00000 0.00000 -2.91557 D39 -0.97091 -0.00000 0.00000 0.00000 0.00000 -0.97090 D40 1.15429 0.00000 0.00000 0.00000 0.00000 1.15430 D41 -3.06637 -0.00000 0.00000 0.00000 0.00000 -3.06637 D42 -3.07779 -0.00000 0.00000 0.00000 0.00000 -3.07779 D43 -0.95259 0.00000 0.00000 0.00000 0.00000 -0.95259 D44 1.10992 -0.00000 0.00000 0.00000 0.00000 1.10993 D45 1.08002 0.00000 0.00000 0.00000 0.00001 1.08002 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-0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 -0.00000 0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 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=-2.486805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092284 6.695089 2 9 0 -1.721945 11.017708 3.033575 3 9 0 2.311680 9.208284 -0.085587 4 8 0 1.182237 8.320715 4.471588 5 7 0 1.081377 11.279533 4.988729 6 7 0 2.355797 11.068391 5.374950 7 7 0 2.181679 13.006238 4.224085 8 7 0 -0.474761 7.323552 6.509809 9 7 0 3.565055 4.010544 12.040689 10 6 0 2.971515 12.130627 4.894052 11 6 0 0.999561 12.431915 4.301581 12 6 0 0.044969 10.310217 5.235655 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252578 8.310137 4.388829 15 6 0 -1.247073 7.079947 3.480818 16 6 0 -1.420927 7.886513 5.817135 17 6 0 -2.169443 7.369959 8.065333 18 6 0 -0.874235 7.027263 7.792964 19 6 0 2.814060 4.523578 11.322374 20 6 0 0.071304 6.388392 8.713537 21 6 0 -0.192543 6.308635 10.084392 22 6 0 0.700503 5.696735 10.942114 23 6 0 1.887080 5.154648 10.438776 24 6 0 2.164365 5.234342 9.071829 25 6 0 1.261860 5.845915 8.221755 26 6 0 0.183831 9.635117 2.804465 27 6 0 1.217018 9.191710 1.985633 28 6 0 1.306610 9.651816 0.684947 29 6 0 0.400634 10.547861 0.149013 30 6 0 -0.631536 11.001409 0.958250 31 6 0 -0.717790 10.539232 2.255863 32 1 0 4.028138 12.282165 5.038541 33 1 0 0.071159 12.800432 3.897922 34 1 0 1.026358 7.880752 5.322888 35 1 0 -2.084113 8.960740 4.117922 36 1 0 -2.727436 7.222448 8.973517 37 1 0 -1.096380 6.741485 10.489472 38 1 0 0.491455 5.641201 12.000470 39 1 0 3.081872 4.815632 8.684646 40 1 0 1.469382 5.902933 7.163660 41 1 0 1.944191 8.496027 2.372371 42 1 0 0.507745 10.883010 -0.871662 43 1 0 -1.364384 11.708316 0.598535 44 1 0 -0.909880 10.827891 5.198376 45 1 0 0.190830 9.913830 6.237839 46 1 0 -0.389452 6.452568 3.715215 47 1 0 -2.156663 6.498617 3.621121 48 1 0 -1.184038 7.378477 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378417 3.427797 5.617152 3.005364 0.000000 6 N 6.183124 4.702402 5.768831 3.121383 1.348293 7 N 7.488901 4.539806 5.745836 4.797319 2.185601 8 N 2.551585 5.223644 7.403764 2.809683 4.514979 9 N 9.329650 12.576996 13.252699 9.030320 10.427703 10 C 7.350862 5.169964 5.811392 4.230299 2.075077 11 C 6.306625 3.318797 5.600062 4.118767 1.344191 12 C 3.965639 2.910616 5.887942 2.415635 1.440378 13 C 3.993359 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790596 2.436244 3.824204 15 C 3.753789 3.991428 5.469350 2.902185 5.033090 16 C 1.732903 4.200380 7.107852 2.962344 4.296552 17 C 1.712920 6.230964 9.481424 5.005267 5.942903 18 C 2.538949 6.268496 8.773738 4.115049 5.456184 19 C 8.173507 11.465307 12.342628 8.000898 9.421262 20 C 3.976222 7.543757 9.507663 4.791886 6.230385 21 C 4.690739 8.615594 10.867731 6.118991 7.231769 22 C 6.061743 9.834938 11.684907 6.998931 8.170403 23 C 6.750406 10.111257 11.286030 6.791767 8.238105 24 C 6.282664 9.220154 9.983596 5.626054 7.374883 25 C 4.970312 7.909977 9.023280 4.493854 6.325285 26 C 5.199209 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606813 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776970 4.388186 31 C 5.519012 1.357241 4.053578 3.666246 3.354639 32 H 8.264891 6.219501 6.217046 4.910568 3.113062 33 H 6.230803 2.672156 5.813072 4.650963 2.126861 34 H 4.165294 4.757585 5.715418 0.970864 3.415611 35 H 2.839519 2.353314 6.087180 3.347200 4.019382 36 H 2.444970 7.120247 10.554791 6.062927 6.844380 37 H 4.413351 8.617877 11.381206 6.625782 7.456184 38 H 6.757349 10.686963 12.732246 8.021286 9.016835 39 H 7.105369 9.668351 9.838983 5.800351 7.709980 40 H 4.910260 7.307742 8.011642 3.629789 5.812805 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901734 43 H 7.252863 2.556211 4.497958 5.741225 5.043749 44 H 3.699617 2.319880 6.397018 3.345311 2.052568 45 H 3.617296 3.891601 6.706826 2.576925 2.053897 46 H 4.227861 4.804235 5.416289 2.555832 5.204302 47 H 3.541565 4.577813 6.406877 3.897638 5.934004 48 H 4.647246 3.726998 4.682556 3.260511 5.183346 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676385 0.000000 9 N 9.783025 11.997313 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833396 0.000000 11 C 2.202429 1.316532 5.757192 11.721563 2.080961 12 C 2.436013 3.585712 3.288427 9.918940 3.463417 13 C 3.210062 4.413990 2.959539 9.974463 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886923 3.135378 10.288305 6.730757 16 C 4.958176 6.459733 1.300751 8.866555 6.177227 17 C 6.433845 8.090431 2.300817 7.744262 7.690932 18 C 5.710570 7.604185 1.376174 6.844784 7.016966 19 C 8.855306 11.078860 6.466606 1.158954 9.960689 20 C 6.186070 8.270715 2.455428 5.378699 7.481507 21 C 7.164367 9.210755 3.726574 4.819529 8.417036 22 C 7.911258 10.037660 4.865502 3.500823 9.117649 23 C 7.799639 10.017815 5.071412 2.586639 8.976873 24 C 6.909391 9.159873 4.230098 3.503391 8.103337 25 C 6.047747 8.252129 2.851319 4.822609 7.313968 26 C 3.657745 4.167873 4.416633 11.330328 4.285455 27 C 4.038096 4.526794 5.178831 11.552572 4.491591 28 C 5.010350 4.954129 6.520975 12.879341 5.160715 29 C 5.603930 5.081530 7.184860 13.934204 5.624052 30 C 5.332531 4.753861 6.661157 13.758780 5.454140 31 C 4.410856 4.285666 5.338138 12.518361 4.806615 32 H 2.093596 2.144069 6.857738 10.847315 1.077169 33 H 3.225081 2.145468 6.092307 12.480950 3.138945 34 H 3.454151 5.367749 1.993141 8.157962 4.693503 35 H 5.072978 5.879991 3.315347 10.917316 6.017469 36 H 7.319851 8.950348 3.339854 7.701903 8.556302 37 H 7.536443 9.447109 4.069758 5.620791 8.769228 38 H 8.765140 10.843098 5.823336 3.479609 9.938034 39 H 7.111840 9.369790 4.865102 3.484919 8.239535 40 H 5.537795 7.720454 2.495069 5.635459 6.796448 41 H 3.975167 4.881316 4.934006 10.780683 4.541430 42 H 6.516887 5.768604 8.253555 14.943452 6.392977 43 H 6.087971 5.234861 7.413552 14.645066 6.117992 44 H 3.279278 3.905402 3.766906 10.645117 4.105479 45 H 2.600898 4.193050 2.688219 8.939086 3.801600 46 H 5.621115 7.058346 2.928419 9.534943 6.702694 47 H 6.657405 7.844354 3.442939 10.479394 7.722570 48 H 5.897769 6.796852 4.135517 11.231567 6.774501 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059165 4.642824 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657463 4.328554 19 C 10.729666 8.843145 8.893760 8.885360 9.193358 20 C 7.539972 5.241857 5.256239 4.914149 5.440378 21 C 8.506266 6.291210 6.504413 6.129366 6.731578 22 C 9.463021 7.367334 7.566662 7.320515 7.834364 23 C 9.560933 7.552862 7.595343 7.511086 7.870379 24 C 8.713041 6.706159 6.560960 6.562507 6.804673 25 C 7.668895 5.507050 5.307305 5.204431 5.504004 26 C 3.275492 2.526999 1.516899 2.515761 3.005634 27 C 3.988713 3.631446 2.524607 3.556884 3.573075 28 C 4.572010 4.768037 3.792937 4.697690 4.577412 29 C 4.599151 5.104596 4.333169 5.071150 5.083532 30 C 3.985559 4.385385 3.832051 4.404260 4.703201 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126396 6.639661 7.570828 33 H 1.077347 2.826905 3.682257 4.707018 5.885207 34 H 4.664425 2.621647 1.920090 2.500077 3.033645 35 H 4.646700 2.757427 2.158268 1.090012 2.154976 36 H 7.928180 5.584994 5.825540 4.937371 5.690476 37 H 8.663945 6.452993 6.799776 6.301025 7.018440 38 H 10.278368 8.231754 8.528926 8.252391 8.813452 39 H 9.030783 7.163015 6.898069 7.032287 7.137697 40 H 7.144217 5.017002 4.583692 4.572022 4.725232 41 H 4.483903 3.885450 2.719273 3.784176 3.663073 42 H 5.422493 6.151551 5.412470 6.114833 6.040427 43 H 4.452458 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666814 4.136520 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236032 2.803504 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427687 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192380 5.727610 10.276221 6.743219 27 C 4.831427 7.193722 6.540891 10.560148 7.378071 28 C 6.074134 8.471123 7.884685 11.904877 8.754095 29 C 6.521385 8.909124 8.511750 12.921324 9.526841 30 C 5.825330 8.127928 7.909870 12.698405 9.050877 31 C 4.495996 6.775067 6.558802 11.439567 7.717104 32 H 7.044166 8.467659 7.696369 10.057645 7.993666 33 H 5.482362 7.202614 7.028129 11.452175 8.019003 34 H 2.496701 4.242058 3.231404 7.103544 3.825672 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724499 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854062 7.113356 6.283599 9.830543 6.939756 42 H 7.578837 9.968889 9.583965 13.944748 10.595664 43 H 6.468629 8.673093 8.597227 13.567631 9.808978 44 H 3.048891 4.665109 4.601948 9.545441 5.747019 45 H 2.623883 3.921977 3.447469 7.860576 4.309533 46 H 2.745579 4.788893 4.146483 8.476577 5.019923 47 H 2.700007 4.528843 4.396403 9.376469 5.559558 48 H 3.427346 5.714996 5.377457 10.154013 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012769 9.055337 9.014341 7.910069 6.698300 27 C 8.711422 9.628093 9.391617 8.171438 7.077115 28 C 10.088305 11.009973 10.756330 9.517858 8.443362 29 C 10.818256 11.836992 11.712194 10.533797 9.381853 30 C 10.271383 11.383823 11.419650 10.339550 9.106183 31 C 8.914018 10.045511 10.136032 9.105277 7.844623 32 H 8.885822 9.449509 9.195007 8.331439 7.694833 33 H 8.971365 10.023933 10.224400 9.401944 8.275180 34 H 5.160348 6.037533 5.860443 4.727907 3.549570 35 H 6.797828 8.060857 8.379135 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100730 8.731263 7.454515 6.457860 42 H 11.893293 12.903484 12.753144 11.555295 10.422631 43 H 10.977762 12.140531 12.261848 11.232147 9.968871 44 H 6.694132 7.868458 8.214040 7.466084 6.219112 45 H 5.285866 6.338285 6.570764 5.815836 4.650909 46 H 6.373845 7.347608 7.216194 6.058000 4.837743 47 H 6.757790 7.899579 8.039808 7.069646 5.768721 48 H 7.786299 8.873261 8.855652 7.735900 6.465820 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174317 5.768816 6.330409 6.324688 33 H 3.350755 4.241782 4.665118 4.385994 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936682 4.874413 4.944204 4.032100 36 H 7.235582 8.262398 9.532877 9.935546 9.105923 37 H 8.310919 9.147168 10.505860 11.120011 10.450226 38 H 10.030578 10.650329 12.032896 12.827338 12.325727 39 H 8.136498 8.216112 9.515010 10.625654 10.571207 40 H 5.880852 6.139357 7.486945 8.480734 8.301532 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433483 5.669940 6.125342 5.452813 46 H 3.359574 3.615950 4.721688 5.487573 5.324605 47 H 3.997808 4.616199 5.527932 5.915377 5.449039 48 H 2.664451 3.042311 3.799654 4.217370 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771044 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335164 5.210200 0.000000 35 H 2.797452 7.017052 4.408722 3.506187 0.000000 36 H 7.756714 9.312494 8.044110 5.277445 5.197339 37 H 9.075160 9.309805 9.028982 5.700661 6.818898 38 H 10.973165 10.250804 10.820468 7.063413 8.932383 39 H 9.408841 8.362931 9.784383 4.992145 8.045141 40 H 7.096863 7.194301 7.758580 2.737970 5.590531 41 H 3.357738 5.078005 4.935935 3.150640 4.414763 42 H 3.376615 7.020064 5.159074 6.903257 5.942120 43 H 2.128750 7.008727 3.760246 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528477 2.456106 45 H 4.131931 4.666076 3.717796 2.380892 3.252352 46 H 4.351820 7.433068 6.367175 2.574654 3.053682 47 H 4.501206 8.585468 6.689744 3.864962 2.512792 48 H 3.200029 7.614885 5.754173 3.670505 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468956 0.000000 41 H 8.186649 8.843688 10.146958 7.394892 5.468640 42 H 10.990617 12.198394 13.898511 11.608713 9.502227 43 H 9.597982 11.071219 13.048301 11.517963 9.210514 44 H 5.527606 6.687989 8.667986 8.014700 5.811922 45 H 4.821177 5.458669 7.180087 6.351111 4.310352 46 H 5.805912 6.817167 8.371365 6.278924 3.955899 47 H 5.431193 6.953951 8.829563 7.477564 5.104177 48 H 6.719103 8.079161 9.864363 7.988273 5.618649 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380066 6.439971 6.187655 4.649093 4.322116 47 H 4.729273 6.819609 6.074924 4.773344 4.901185 48 H 3.322465 5.107260 4.707025 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675395163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277108932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000024 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000025 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2368 86. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000095 0.000001282 -0.000000076 2 9 0.000001325 0.000001689 0.000000621 3 9 0.000000350 0.000000350 0.000000197 4 8 -0.000000076 -0.000000191 -0.000000043 5 7 0.000001497 -0.000000391 0.000000779 6 7 0.000001290 -0.000001015 0.000000610 7 7 0.000002497 -0.000000704 0.000001165 8 7 -0.000000526 0.000000184 -0.000000565 9 7 -0.000002415 -0.000003340 -0.000001136 10 6 0.000001884 -0.000001184 0.000000865 11 6 0.000002058 -0.000000070 0.000000953 12 6 0.000001007 0.000000281 0.000000419 13 6 0.000000299 0.000000372 0.000000159 14 6 -0.000000097 0.000001140 -0.000000024 15 6 -0.000000848 0.000001305 -0.000000366 16 6 -0.000000509 0.000000891 -0.000000212 17 6 -0.000000783 0.000000805 -0.000000283 18 6 -0.000000955 0.000000035 -0.000000238 19 6 -0.000002252 -0.000002693 -0.000001118 20 6 -0.000001084 -0.000000686 -0.000000444 21 6 -0.000001222 -0.000000964 -0.000000430 22 6 -0.000001426 -0.000001593 -0.000000755 23 6 -0.000001734 -0.000002113 -0.000000758 24 6 -0.000001727 -0.000001910 -0.000000669 25 6 -0.000001286 -0.000001144 -0.000000715 26 6 0.000000590 0.000000765 0.000000285 27 6 0.000000368 0.000000383 0.000000163 28 6 0.000000646 0.000000669 0.000000216 29 6 0.000001061 0.000001301 0.000000528 30 6 0.000001320 0.000001630 0.000000622 31 6 0.000001061 0.000001384 0.000000473 32 1 0.000001967 -0.000001862 0.000000949 33 1 0.000002212 0.000000558 0.000001044 34 1 -0.000000327 -0.000000319 -0.000000159 35 1 0.000000288 0.000001636 0.000000131 36 1 -0.000000653 0.000000764 -0.000000341 37 1 -0.000000957 -0.000000511 -0.000000468 38 1 -0.000001544 -0.000001716 -0.000000750 39 1 -0.000001979 -0.000002246 -0.000000935 40 1 -0.000001394 -0.000001020 -0.000000701 41 1 0.000000001 -0.000000088 0.000000013 42 1 0.000001265 0.000001489 0.000000590 43 1 0.000001699 0.000002112 0.000000796 44 1 0.000001215 0.000000725 0.000000570 45 1 0.000000719 -0.000000143 0.000000362 46 1 -0.000001076 0.000000816 -0.000000534 47 1 -0.000001044 0.000001782 -0.000000502 48 1 -0.000000611 0.000001553 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001114 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 0.000000038 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.00D-11 DEPred=-2.49D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.16244957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97416 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.441945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900733 8.092283 6.695093 2 9 0 -1.721940 11.017717 3.033576 3 9 0 2.311669 9.208265 -0.085591 4 8 0 1.182230 8.320709 4.471587 5 7 0 1.081389 11.279526 4.988726 6 7 0 2.355806 11.068378 5.374952 7 7 0 2.181703 13.006222 4.224080 8 7 0 -0.474766 7.323559 6.509812 9 7 0 3.565069 4.010562 12.040686 10 6 0 2.971532 12.130609 4.894051 11 6 0 0.999581 12.431907 4.301574 12 6 0 0.044974 10.310218 5.235654 13 6 0 0.064274 9.133271 4.230944 14 6 0 -1.252585 8.310144 4.388833 15 6 0 -1.247092 7.079955 3.480821 16 6 0 -1.420932 7.886519 5.817139 17 6 0 -2.169449 7.369958 8.065336 18 6 0 -0.874240 7.027265 7.792966 19 6 0 2.814070 4.523592 11.322372 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192571 6.308581 10.084386 22 6 0 0.700479 5.696685 10.942106 23 6 0 1.887086 5.154658 10.438775 24 6 0 2.164396 5.234407 9.071837 25 6 0 1.261888 5.845976 8.221764 26 6 0 0.183828 9.635114 2.804465 27 6 0 1.217011 9.191700 1.985632 28 6 0 1.306603 9.651804 0.684944 29 6 0 0.400632 10.547853 0.149011 30 6 0 -0.631535 11.001408 0.958249 31 6 0 -0.717789 10.539234 2.255862 32 1 0 4.028156 12.282141 5.038543 33 1 0 0.071183 12.800428 3.897911 34 1 0 1.026351 7.880750 5.322888 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727442 7.222448 8.973520 37 1 0 -1.096434 6.741381 10.489462 38 1 0 0.491410 5.641108 12.000456 39 1 0 3.081927 4.815743 8.684658 40 1 0 1.469430 5.903035 7.163676 41 1 0 1.944181 8.496014 2.372370 42 1 0 0.507743 10.883000 -0.871665 43 1 0 -1.364379 11.708319 0.598533 44 1 0 -0.909871 10.827899 5.198374 45 1 0 0.190832 9.913831 6.237838 46 1 0 -0.389471 6.452573 3.715211 47 1 0 -2.156682 6.498628 3.621131 48 1 0 -1.184065 7.378486 2.435942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832641 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654755 4.216151 4.778207 0.000000 5 N 5.378429 3.427800 5.617153 3.005362 0.000000 6 N 6.183132 4.702406 5.768838 3.121383 1.348293 7 N 7.488915 4.539810 5.745836 4.797315 2.185601 8 N 2.551584 5.223645 7.403761 2.809681 4.514975 9 N 9.329652 12.576992 13.252688 9.030313 10.427687 10 C 7.350872 5.169968 5.811398 4.230297 2.075077 11 C 6.306640 3.318799 5.600059 4.118763 1.344191 12 C 3.965651 2.910616 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753782 3.991426 5.469349 2.902188 5.033091 16 C 1.732902 4.200384 7.107851 2.962344 4.296554 17 C 1.712920 6.230973 9.481424 5.005268 5.942911 18 C 2.538949 6.268501 8.773736 4.115049 5.456187 19 C 8.173508 11.465304 12.342617 8.000891 9.421247 20 C 3.976223 7.543760 9.507660 4.791884 6.230383 21 C 4.690740 8.615617 10.867742 6.119007 7.231806 22 C 6.061744 9.834955 11.684914 6.998943 8.170431 23 C 6.750408 10.111256 11.286021 6.791762 8.238094 24 C 6.282667 9.220135 9.983573 5.626030 7.374834 25 C 4.970315 7.909957 9.023257 4.493826 6.325234 26 C 5.199214 2.365593 3.614185 2.346010 2.877621 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606815 29 C 7.731754 3.612035 2.345548 4.925011 4.941824 30 C 6.820824 2.344404 3.601030 4.776969 4.388189 31 C 5.519020 1.357241 4.053578 3.666246 3.354642 32 H 8.264899 6.219506 6.217056 4.910567 3.113062 33 H 6.230822 2.672157 5.813064 4.650958 2.126861 34 H 4.165294 4.757585 5.715417 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120255 10.554790 6.062929 6.844388 37 H 4.413351 8.617920 11.381231 6.625813 7.456257 38 H 6.757349 10.686991 12.732261 8.021306 9.016884 39 H 7.105372 9.668317 9.838944 5.800311 7.709901 40 H 4.910265 7.307704 8.011603 3.629734 5.812713 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901736 43 H 7.252871 2.556211 4.497958 5.741225 5.043752 44 H 3.699634 2.319879 6.397017 3.345311 2.052568 45 H 3.617305 3.891601 6.706827 2.576926 2.053897 46 H 4.227857 4.804231 5.416280 2.555833 5.204301 47 H 3.541552 4.577815 6.406878 3.897639 5.934005 48 H 4.647238 3.726993 4.682560 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676381 0.000000 9 N 9.783001 11.997289 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833367 0.000000 11 C 2.202429 1.316532 5.757190 11.721545 2.080961 12 C 2.436013 3.585712 3.288426 9.918931 3.463417 13 C 3.210064 4.413989 2.959538 9.974457 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886923 3.135382 10.288312 6.730759 16 C 4.958176 6.459735 1.300751 8.866555 6.177227 17 C 6.433849 8.090441 2.300817 7.744265 7.690938 18 C 5.710568 7.604187 1.376174 6.844785 7.016965 19 C 8.855283 11.078838 6.466606 1.158954 9.960664 20 C 6.186062 8.270711 2.455429 5.378700 7.481500 21 C 7.164403 9.210796 3.726579 4.819529 8.417074 22 C 7.911283 10.037691 4.865506 3.500823 9.117677 23 C 7.799621 10.017799 5.071412 2.586639 8.976852 24 C 6.909329 9.159812 4.230095 3.503390 8.103269 25 C 6.047684 8.252070 2.851314 4.822609 7.313903 26 C 3.657751 4.167875 4.416632 11.330321 4.285459 27 C 4.038102 4.526794 5.178829 11.552562 4.491596 28 C 5.010358 4.954130 6.520973 12.879331 5.160722 29 C 5.603937 5.081533 7.184859 13.934195 5.624060 30 C 5.332537 4.753865 6.661157 13.758773 5.454147 31 C 4.410862 4.285669 5.338138 12.518355 4.806621 32 H 2.093596 2.144069 6.857731 10.847280 1.077169 33 H 3.225081 2.145468 6.092306 12.480936 3.138945 34 H 3.454148 5.367745 1.993139 8.157956 4.693500 35 H 5.072978 5.879992 3.315346 10.917315 6.017469 36 H 7.319855 8.950359 3.339854 7.701910 8.556308 37 H 7.536517 9.447192 4.069768 5.620789 8.769307 38 H 8.765189 10.843155 5.823341 3.479608 9.938089 39 H 7.111741 9.369692 4.865096 3.484920 8.239428 40 H 5.537686 7.720351 2.495060 5.635458 6.796336 41 H 3.975172 4.881314 4.934003 10.780673 4.541433 42 H 6.516895 5.768607 8.253554 14.943442 6.392985 43 H 6.087977 5.234867 7.413552 14.645060 6.118000 44 H 3.279277 3.905403 3.766907 10.645112 4.105479 45 H 2.600897 4.193050 2.688216 8.939078 3.801599 46 H 5.621116 7.058342 2.928427 9.534954 6.702693 47 H 6.657406 7.844355 3.442939 10.479400 7.722572 48 H 5.897777 6.796855 4.135522 11.231576 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059176 4.642833 4.775076 3.904006 4.685362 18 C 6.701580 4.261758 4.243121 3.657464 4.328556 19 C 10.729651 8.843137 8.893755 8.885360 9.193365 20 C 7.539971 5.241857 5.256239 4.914150 5.440381 21 C 8.506307 6.291242 6.504431 6.129372 6.731575 22 C 9.463051 7.367358 7.566676 7.320520 7.834363 23 C 9.560922 7.552856 7.595339 7.511086 7.870385 24 C 8.712990 6.706125 6.560938 6.562503 6.804687 25 C 7.668844 5.507013 5.307281 5.204426 5.504019 26 C 3.275490 2.527000 1.516899 2.515761 3.005633 27 C 3.988710 3.631446 2.524607 3.556884 3.573075 28 C 4.572007 4.768037 3.792937 4.697690 4.577411 29 C 4.599150 5.104596 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664422 2.621646 1.920090 2.500078 3.033649 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928192 5.585002 5.825543 4.937371 5.690472 37 H 8.664024 6.453054 6.799811 6.301037 7.018431 38 H 10.278422 8.231794 8.528949 8.252398 8.813447 39 H 9.030700 7.162959 6.898033 7.032279 7.137716 40 H 7.144126 5.016932 4.583645 4.572012 4.725257 41 H 4.483899 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166499 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276215 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378069 28 C 6.074134 8.471124 7.884685 11.904868 8.754092 29 C 6.521386 8.909127 8.511751 12.921316 9.526840 30 C 5.825332 8.127933 7.909872 12.698399 9.050877 31 C 4.495998 6.775073 6.558805 11.439562 7.717105 32 H 7.044165 8.467663 7.696366 10.057614 7.993655 33 H 5.482367 7.202629 7.028136 11.452164 8.019005 34 H 2.496700 4.242059 3.231403 7.103538 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854061 7.113354 6.283597 9.830533 6.939752 42 H 7.578838 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673099 8.597230 13.567625 9.808979 44 H 3.048896 4.665122 4.601956 9.545437 5.747023 45 H 2.623884 3.921985 3.447473 7.860569 4.309534 46 H 2.745581 4.788894 4.146488 8.476589 5.019931 47 H 2.700004 4.528834 4.396399 9.376474 5.559557 48 H 3.427346 5.714992 5.377459 10.154021 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014337 7.910047 6.698277 27 C 8.711436 9.628103 9.391610 8.171415 7.077092 28 C 10.088318 11.009983 10.756324 9.517835 8.443339 29 C 10.818271 11.837003 11.712188 10.533775 9.381831 30 C 10.271401 11.383837 11.419646 10.339529 9.106162 31 C 8.914037 10.045526 10.136029 9.105257 7.844601 32 H 8.885859 9.449535 9.194982 8.331364 7.694761 33 H 8.971405 10.023964 10.224393 9.401901 8.275137 34 H 5.160363 6.037544 5.860438 4.727885 3.549544 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296129 9.100737 8.731255 7.454491 6.457835 42 H 11.893309 12.903495 12.753138 11.555273 10.422610 43 H 10.977782 12.140547 12.261845 11.232127 9.968851 44 H 6.694166 7.868484 8.214039 7.466056 6.219082 45 H 5.285902 6.338312 6.570759 5.815799 4.650867 46 H 6.373844 7.347610 7.216205 6.058021 4.837765 47 H 6.757774 7.899567 8.039812 7.069666 5.768743 48 H 7.786299 8.873263 8.855660 7.735915 6.465834 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174324 5.768826 6.330419 6.324697 33 H 3.350750 4.241775 4.665111 4.385988 3.517371 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936683 4.874415 4.944207 4.032102 36 H 7.235585 8.262399 9.532878 9.935548 9.105928 37 H 8.310953 9.147197 10.505890 11.120044 10.450262 38 H 10.030600 10.650347 12.032914 12.827359 12.325752 39 H 8.136461 8.216074 9.514972 10.625616 10.571171 40 H 5.880809 6.139314 7.486905 8.480695 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615943 4.721680 5.487564 5.324597 47 H 3.997809 4.616200 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771051 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335160 5.210196 0.000000 35 H 2.797454 7.017052 4.408722 3.506186 0.000000 36 H 7.756719 9.312499 8.044126 5.277445 5.197338 37 H 9.075198 9.309885 9.029060 5.700689 6.818911 38 H 10.973190 10.250860 10.820522 7.063431 8.932390 39 H 9.408805 8.362811 9.784311 4.992110 8.045131 40 H 7.096823 7.194182 7.758502 2.737914 5.590519 41 H 3.357738 5.078011 4.935928 3.150638 4.414764 42 H 3.376615 7.020075 5.159067 6.903256 5.942123 43 H 2.128750 7.008736 3.760244 6.533407 4.522532 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252347 46 H 4.351814 7.433068 6.367169 2.574658 3.053682 47 H 4.501208 8.585470 6.689744 3.864963 2.512794 48 H 3.200026 7.614894 5.754169 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843713 10.146973 7.394853 5.468596 42 H 10.990620 12.198426 13.898532 11.608676 9.502189 43 H 9.597988 11.071257 13.048327 11.517928 9.210477 44 H 5.527618 6.688052 8.668028 8.014653 5.811864 45 H 4.821184 5.458736 7.180131 6.351052 4.310275 46 H 5.805913 6.817161 8.371362 6.278951 3.955934 47 H 5.431183 6.953922 8.829542 7.477596 5.104218 48 H 6.719099 8.079157 9.864361 7.988291 5.618671 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380059 6.439961 6.187648 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773345 4.901183 48 H 3.322473 5.107259 4.707020 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675540260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277254031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000028 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3384 1024. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3384 1024. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000302 0.000001485 -0.000000160 2 9 0.000001339 0.000001677 0.000000621 3 9 0.000000410 0.000000325 0.000000143 4 8 -0.000000157 -0.000000236 -0.000000054 5 7 0.000001461 -0.000000085 0.000000587 6 7 0.000001468 -0.000001132 0.000000696 7 7 0.000002187 -0.000000671 0.000001086 8 7 -0.000000668 0.000000123 -0.000000046 9 7 -0.000002328 -0.000003393 -0.000001053 10 6 0.000001942 -0.000001347 0.000000960 11 6 0.000002047 -0.000000011 0.000000957 12 6 0.000000861 0.000000092 0.000000441 13 6 0.000000410 0.000000514 0.000000135 14 6 -0.000000130 0.000001017 -0.000000093 15 6 -0.000000709 0.000001372 -0.000000362 16 6 -0.000000303 0.000000846 -0.000000161 17 6 -0.000000434 0.000000609 -0.000000343 18 6 -0.000000707 0.000000031 -0.000000403 19 6 -0.000002222 -0.000002751 -0.000001078 20 6 -0.000001162 -0.000000637 -0.000000621 21 6 -0.000001167 -0.000000850 -0.000000662 22 6 -0.000001407 -0.000001589 -0.000000683 23 6 -0.000001828 -0.000002025 -0.000000877 24 6 -0.000001793 -0.000001868 -0.000000826 25 6 -0.000001478 -0.000001192 -0.000000588 26 6 0.000000583 0.000000746 0.000000251 27 6 0.000000352 0.000000423 0.000000143 28 6 0.000000546 0.000000681 0.000000391 29 6 0.000001100 0.000001288 0.000000481 30 6 0.000001323 0.000001639 0.000000603 31 6 0.000001080 0.000001314 0.000000558 32 1 0.000002019 -0.000001843 0.000000948 33 1 0.000002342 0.000000493 0.000001107 34 1 -0.000000363 -0.000000312 -0.000000145 35 1 0.000000232 0.000001654 0.000000086 36 1 -0.000000712 0.000000729 -0.000000299 37 1 -0.000000964 -0.000000466 -0.000000441 38 1 -0.000001532 -0.000001697 -0.000000726 39 1 -0.000002009 -0.000002265 -0.000000908 40 1 -0.000001410 -0.000001043 -0.000000624 41 1 -0.000000026 -0.000000065 -0.000000030 42 1 0.000001255 0.000001493 0.000000587 43 1 0.000001688 0.000002117 0.000000789 44 1 0.000001221 0.000000732 0.000000572 45 1 0.000000747 -0.000000088 0.000000347 46 1 -0.000001108 0.000000828 -0.000000522 47 1 -0.000001087 0.000001775 -0.000000502 48 1 -0.000000605 0.000001565 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000044 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.77D-11 DEPred=-1.44D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.99823468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.633652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092287 6.695090 2 9 0 -1.721946 11.017705 3.033575 3 9 0 2.311684 9.208290 -0.085586 4 8 0 1.182237 8.320712 4.471587 5 7 0 1.081376 11.279531 4.988729 6 7 0 2.355796 11.068390 5.374950 7 7 0 2.181674 13.006239 4.224088 8 7 0 -0.474761 7.323549 6.509807 9 7 0 3.565055 4.010544 12.040689 10 6 0 2.971512 12.130628 4.894053 11 6 0 0.999557 12.431914 4.301584 12 6 0 0.044968 10.310214 5.235655 13 6 0 0.064278 9.133269 4.230942 14 6 0 -1.252578 8.310134 4.388828 15 6 0 -1.247074 7.079945 3.480816 16 6 0 -1.420927 7.886511 5.817133 17 6 0 -2.169441 7.369964 8.065334 18 6 0 -0.874235 7.027264 7.792963 19 6 0 2.814059 4.523577 11.322374 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192540 6.308640 10.084393 22 6 0 0.700507 5.696740 10.942114 23 6 0 1.887080 5.154648 10.438775 24 6 0 2.164362 5.234336 9.071828 25 6 0 1.261858 5.845911 8.221754 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217020 9.191711 1.985633 28 6 0 1.306612 9.651819 0.684947 29 6 0 0.400637 10.547864 0.149014 30 6 0 -0.631536 11.001409 0.958251 31 6 0 -0.717790 10.539231 2.255862 32 1 0 4.028135 12.282167 5.038543 33 1 0 0.071155 12.800431 3.897925 34 1 0 1.026358 7.880751 5.322888 35 1 0 -2.084112 8.960739 4.117921 36 1 0 -2.727432 7.222456 8.973520 37 1 0 -1.096374 6.741495 10.489473 38 1 0 0.491461 5.641211 12.000471 39 1 0 3.081867 4.815622 8.684644 40 1 0 1.469378 5.902924 7.163658 41 1 0 1.944194 8.496029 2.372371 42 1 0 0.507748 10.883014 -0.871660 43 1 0 -1.364383 11.708316 0.598535 44 1 0 -0.909881 10.827888 5.198375 45 1 0 0.190829 9.913827 6.237838 46 1 0 -0.389453 6.452567 3.715212 47 1 0 -2.156663 6.498615 3.621121 48 1 0 -1.184041 7.378476 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778208 0.000000 5 N 5.378411 3.427797 5.617150 3.005365 0.000000 6 N 6.183119 4.702402 5.768828 3.121384 1.348293 7 N 7.488895 4.539806 5.745834 4.797321 2.185601 8 N 2.551585 5.223643 7.403765 2.809682 4.514979 9 N 9.329649 12.576994 13.252700 9.030320 10.427703 10 C 7.350856 5.169963 5.811389 4.230301 2.075077 11 C 6.306618 3.318797 5.600062 4.118769 1.344191 12 C 3.965634 2.910616 5.887941 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753791 3.991426 5.469354 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296551 17 C 1.712920 6.230960 9.481425 5.005265 5.942897 18 C 2.538949 6.268493 8.773739 4.115048 5.456181 19 C 8.173506 11.465305 12.342628 8.000897 9.421261 20 C 3.976222 7.543755 9.507664 4.791885 6.230383 21 C 4.690739 8.615591 10.867731 6.118989 7.231763 22 C 6.061743 9.834934 11.684907 6.998929 8.170398 23 C 6.750405 10.111256 11.286030 6.791767 8.238104 24 C 6.282664 9.220154 9.983599 5.626056 7.374886 25 C 4.970312 7.909977 9.023282 4.493855 6.325287 26 C 5.199208 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068643 1.341868 4.015714 4.606812 29 C 7.731749 3.612035 2.345549 4.925012 4.941820 30 C 6.820816 2.344404 3.601030 4.776970 4.388185 31 C 5.519010 1.357241 4.053578 3.666246 3.354639 32 H 8.264886 6.219501 6.217043 4.910570 3.113062 33 H 6.230796 2.672157 5.813072 4.650965 2.126861 34 H 4.165292 4.757584 5.715419 0.970864 3.415611 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120243 10.554791 6.062926 6.844372 37 H 4.413350 8.617872 11.381204 6.625779 7.456175 38 H 6.757349 10.686959 12.732244 8.021283 9.016828 39 H 7.105368 9.668352 9.838986 5.800354 7.709986 40 H 4.910260 7.307744 8.011646 3.629793 5.812811 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901732 43 H 7.252860 2.556211 4.497958 5.741225 5.043748 44 H 3.699611 2.319880 6.397017 3.345311 2.052568 45 H 3.617290 3.891601 6.706825 2.576925 2.053898 46 H 4.227865 4.804233 5.416291 2.555832 5.204303 47 H 3.541568 4.577812 6.406882 3.897638 5.934004 48 H 4.647247 3.726996 4.682562 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829471 6.676385 0.000000 9 N 9.783025 11.997313 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833396 0.000000 11 C 2.202429 1.316532 5.757192 11.721562 2.080961 12 C 2.436013 3.585712 3.288427 9.918939 3.463417 13 C 3.210063 4.413990 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886924 3.135378 10.288306 6.730759 16 C 4.958176 6.459732 1.300751 8.866554 6.177226 17 C 6.433839 8.090424 2.300817 7.744262 7.690926 18 C 5.710568 7.604182 1.376174 6.844784 7.016963 19 C 8.855306 11.078859 6.466605 1.158954 9.960689 20 C 6.186068 8.270713 2.455428 5.378699 7.481505 21 C 7.164362 9.210748 3.726574 4.819529 8.417030 22 C 7.911253 10.037654 4.865502 3.500823 9.117644 23 C 7.799639 10.017814 5.071412 2.586639 8.976872 24 C 6.909395 9.159877 4.230099 3.503390 8.103341 25 C 6.047750 8.252132 2.851319 4.822609 7.313972 26 C 3.657745 4.167874 4.416633 11.330327 4.285455 27 C 4.038094 4.526794 5.178832 11.552571 4.491590 28 C 5.010348 4.954128 6.520976 12.879341 5.160713 29 C 5.603927 5.081529 7.184860 13.934204 5.624050 30 C 5.332529 4.753860 6.661157 13.758779 5.454138 31 C 4.410855 4.285666 5.338138 12.518360 4.806614 32 H 2.093596 2.144069 6.857739 10.847316 1.077169 33 H 3.225082 2.145468 6.092306 12.480948 3.138945 34 H 3.454151 5.367750 1.993141 8.157962 4.693504 35 H 5.072977 5.879989 3.315347 10.917316 6.017467 36 H 7.319844 8.950339 3.339854 7.701902 8.556294 37 H 7.536435 9.447098 4.069758 5.620791 8.769218 38 H 8.765133 10.843089 5.823336 3.479608 9.938026 39 H 7.111847 9.369798 4.865102 3.484919 8.239544 40 H 5.537802 7.720461 2.495070 5.635459 6.796456 41 H 3.975165 4.881316 4.934007 10.780683 4.541429 42 H 6.516884 5.768602 8.253555 14.943451 6.392975 43 H 6.087969 5.234860 7.413551 14.645065 6.117990 44 H 3.279278 3.905402 3.766905 10.645115 4.105479 45 H 2.600898 4.193050 2.688218 8.939084 3.801600 46 H 5.621116 7.058347 2.928421 9.534945 6.702696 47 H 6.657405 7.844355 3.442938 10.479394 7.722571 48 H 5.897771 6.796855 4.135518 11.231569 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059157 4.642818 4.775071 3.904006 4.685369 18 C 6.701572 4.261751 4.243118 3.657464 4.328556 19 C 10.729665 8.843143 8.893760 8.885360 9.193359 20 C 7.539969 5.241854 5.256239 4.914149 5.440380 21 C 8.506260 6.291205 6.504411 6.129365 6.731580 22 C 9.463015 7.367330 7.566660 7.320515 7.834366 23 C 9.560932 7.552860 7.595342 7.511086 7.870380 24 C 8.713044 6.706161 6.560961 6.562508 6.804674 25 C 7.668897 5.507051 5.307306 5.204432 5.504005 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988713 3.631445 2.524608 3.556885 3.573078 28 C 4.572010 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404260 4.703202 31 C 3.273608 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826904 3.682258 4.707018 5.885208 34 H 4.664426 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928170 5.584987 5.825537 4.937372 5.690480 37 H 8.663935 6.452985 6.799772 6.301024 7.018442 38 H 10.278360 8.231748 8.528923 8.252390 8.813455 39 H 9.030789 7.163018 6.898071 7.032288 7.137697 40 H 7.144223 5.017005 4.583695 4.572022 4.725232 41 H 4.483904 3.885450 2.719273 3.784178 3.663077 42 H 5.422492 6.151550 5.412470 6.114834 6.040429 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447905 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276220 6.743219 27 C 4.831428 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904877 8.754095 29 C 6.521385 8.909123 8.511750 12.921324 9.526841 30 C 5.825330 8.127926 7.909869 12.698405 9.050876 31 C 4.495995 6.775065 6.558801 11.439566 7.717103 32 H 7.044165 8.467653 7.696367 10.057646 7.993664 33 H 5.482360 7.202606 7.028125 11.452174 8.018999 34 H 2.496701 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283600 9.830543 6.939756 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673091 8.597226 13.567630 9.808977 44 H 3.048889 4.665102 4.601945 9.545440 5.747016 45 H 2.623882 3.921970 3.447465 7.860575 4.309530 46 H 2.745580 4.788898 4.146487 8.476580 5.019927 47 H 2.700007 4.528846 4.396404 9.376468 5.559558 48 H 3.427346 5.714998 5.377459 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012767 9.055335 9.014341 7.910070 6.698301 27 C 8.711421 9.628092 9.391617 8.171440 7.077117 28 C 10.088304 11.009972 10.756330 9.517860 8.443364 29 C 10.818254 11.836990 11.712193 10.533799 9.381854 30 C 10.271381 11.383821 11.419649 10.339551 9.106184 31 C 8.914015 10.045509 10.136032 9.105278 7.844623 32 H 8.885816 9.449504 9.195007 8.331444 7.694837 33 H 8.971358 10.023927 10.224397 9.401946 8.275181 34 H 5.160346 6.037532 5.860442 4.727908 3.549572 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100729 8.731263 7.454518 6.457862 42 H 11.893292 12.903483 12.753144 11.555297 10.422633 43 H 10.977759 12.140529 12.261847 11.232148 9.968872 44 H 6.694127 7.868453 8.214038 7.466085 6.219113 45 H 5.285860 6.338281 6.570762 5.815837 4.650910 46 H 6.373849 7.347612 7.216197 6.058003 4.837745 47 H 6.757792 7.899580 8.039809 7.069645 5.768720 48 H 7.786302 8.873264 8.855654 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174316 5.768814 6.330406 6.324686 33 H 3.350757 4.241784 4.665119 4.385995 3.517376 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235580 8.262398 9.532877 9.935545 9.105921 37 H 8.310916 9.147166 10.505858 11.120008 10.450222 38 H 10.030575 10.650327 12.032894 12.827335 12.325724 39 H 8.136500 8.216116 9.515013 10.625656 10.571210 40 H 5.880855 6.139360 7.486949 8.480738 8.301534 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615952 4.721689 5.487574 5.324604 47 H 3.997809 4.616202 5.527937 5.915380 5.449041 48 H 2.664453 3.042316 3.799659 4.217373 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417716 5.335165 5.210200 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756711 9.312487 8.044100 5.277443 5.197339 37 H 9.075156 9.309795 9.028972 5.700658 6.818896 38 H 10.973162 10.250796 10.820459 7.063411 8.932382 39 H 9.408843 8.362941 9.784388 4.992148 8.045142 40 H 7.096866 7.194310 7.758585 2.737974 5.590531 41 H 3.357738 5.078004 4.935936 3.150641 4.414765 42 H 3.376615 7.020061 5.159074 6.903258 5.942121 43 H 2.128750 7.008725 3.760247 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528476 2.456104 45 H 4.131930 4.666076 3.717795 2.380891 3.252351 46 H 4.351819 7.433070 6.367175 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512793 48 H 3.200029 7.614888 5.754174 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294780 4.942074 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468956 0.000000 41 H 8.186650 8.843686 10.146956 7.394896 5.468645 42 H 10.990616 12.198391 13.898508 11.608716 9.502230 43 H 9.597979 11.071214 13.048297 11.517966 9.210517 44 H 5.527598 6.687981 8.667980 8.014703 5.811925 45 H 4.821170 5.458661 7.180081 6.351114 4.310356 46 H 5.805918 6.817172 8.371370 6.278926 3.955900 47 H 5.431197 6.953953 8.829565 7.477562 5.104174 48 H 6.719106 8.079163 9.864366 7.988275 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380068 6.439971 6.187654 4.649092 4.322117 47 H 4.729277 6.819613 6.074925 4.773343 4.901184 48 H 3.322472 5.107263 4.707025 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677054775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278768513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000033 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000273 0.000001368 -0.000000081 2 9 0.000001297 0.000001723 0.000000618 3 9 0.000000340 0.000000344 0.000000197 4 8 -0.000000067 -0.000000176 -0.000000049 5 7 0.000001436 -0.000000504 0.000000803 6 7 0.000001189 -0.000000948 0.000000576 7 7 0.000002627 -0.000000646 0.000001162 8 7 -0.000000693 0.000000192 -0.000000456 9 7 -0.000002465 -0.000003331 -0.000001183 10 6 0.000001882 -0.000001139 0.000000831 11 6 0.000002111 -0.000000168 0.000001017 12 6 0.000001024 0.000000326 0.000000454 13 6 0.000000245 0.000000393 0.000000168 14 6 -0.000000111 0.000001139 -0.000000058 15 6 -0.000000795 0.000001329 -0.000000360 16 6 -0.000000194 0.000000793 -0.000000047 17 6 -0.000000753 0.000000728 -0.000000220 18 6 -0.000000770 0.000000117 -0.000000531 19 6 -0.000002074 -0.000002767 -0.000000952 20 6 -0.000001113 -0.000000717 -0.000000470 21 6 -0.000001198 -0.000000884 -0.000000473 22 6 -0.000001574 -0.000001560 -0.000000729 23 6 -0.000001730 -0.000002129 -0.000000770 24 6 -0.000001724 -0.000001858 -0.000000804 25 6 -0.000001407 -0.000001158 -0.000000759 26 6 0.000000595 0.000000727 0.000000324 27 6 0.000000365 0.000000379 0.000000200 28 6 0.000000646 0.000000687 0.000000192 29 6 0.000001073 0.000001286 0.000000520 30 6 0.000001316 0.000001637 0.000000626 31 6 0.000001085 0.000001389 0.000000451 32 1 0.000001961 -0.000001859 0.000000935 33 1 0.000002189 0.000000567 0.000001022 34 1 -0.000000316 -0.000000360 -0.000000173 35 1 0.000000220 0.000001602 0.000000113 36 1 -0.000000702 0.000000760 -0.000000344 37 1 -0.000000943 -0.000000531 -0.000000451 38 1 -0.000001550 -0.000001728 -0.000000711 39 1 -0.000001935 -0.000002258 -0.000000939 40 1 -0.000001380 -0.000001009 -0.000000642 41 1 0.000000004 -0.000000098 0.000000015 42 1 0.000001261 0.000001485 0.000000595 43 1 0.000001697 0.000002112 0.000000794 44 1 0.000001220 0.000000727 0.000000581 45 1 0.000000728 -0.000000140 0.000000328 46 1 -0.000001083 0.000000823 -0.000000513 47 1 -0.000001058 0.000001774 -0.000000511 48 1 -0.000000608 0.000001558 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000042 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= -9.55D-12 DEPred=-1.63D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.83503131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000036 0.000004 NO Predicted change in Energy=-1.604937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092286 6.695094 2 9 0 -1.721942 11.017716 3.033573 3 9 0 2.311670 9.208264 -0.085590 4 8 0 1.182230 8.320713 4.471589 5 7 0 1.081387 11.279529 4.988726 6 7 0 2.355803 11.068382 5.374957 7 7 0 2.181704 13.006222 4.224078 8 7 0 -0.474765 7.323559 6.509813 9 7 0 3.565068 4.010556 12.040684 10 6 0 2.971531 12.130612 4.894055 11 6 0 0.999582 12.431907 4.301571 12 6 0 0.044972 10.310221 5.235653 13 6 0 0.064273 9.133273 4.230944 14 6 0 -1.252585 8.310145 4.388834 15 6 0 -1.247091 7.079955 3.480822 16 6 0 -1.420932 7.886521 5.817140 17 6 0 -2.169447 7.369960 8.065337 18 6 0 -0.874239 7.027266 7.792967 19 6 0 2.814069 4.523588 11.322371 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192570 6.308581 10.084386 22 6 0 0.700480 5.696684 10.942105 23 6 0 1.887086 5.154655 10.438774 24 6 0 2.164395 5.234404 9.071836 25 6 0 1.261887 5.845974 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217011 9.191700 1.985632 28 6 0 1.306603 9.651802 0.684944 29 6 0 0.400632 10.547851 0.149009 30 6 0 -0.631536 11.001406 0.958247 31 6 0 -0.717790 10.539233 2.255861 32 1 0 4.028154 12.282144 5.038550 33 1 0 0.071185 12.800427 3.897903 34 1 0 1.026351 7.880753 5.322890 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727440 7.222450 8.973521 37 1 0 -1.096431 6.741383 10.489463 38 1 0 0.491411 5.641107 12.000455 39 1 0 3.081925 4.815738 8.684657 40 1 0 1.469429 5.903033 7.163675 41 1 0 1.944181 8.496015 2.372372 42 1 0 0.507743 10.882996 -0.871666 43 1 0 -1.364380 11.708315 0.598530 44 1 0 -0.909873 10.827902 5.198372 45 1 0 0.190829 9.913835 6.237838 46 1 0 -0.389468 6.452575 3.715212 47 1 0 -2.156679 6.498627 3.621133 48 1 0 -1.184064 7.378486 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378427 3.427802 5.617154 3.005361 0.000000 6 N 6.183128 4.702409 5.768844 3.121383 1.348293 7 N 7.488915 4.539814 5.745835 4.797313 2.185601 8 N 2.551584 5.223647 7.403760 2.809680 4.514976 9 N 9.329652 12.576995 13.252686 9.030314 10.427691 10 C 7.350869 5.169972 5.811402 4.230296 2.075077 11 C 6.306640 3.318802 5.600056 4.118760 1.344191 12 C 3.965649 2.910617 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753783 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296553 17 C 1.712920 6.230973 9.481423 5.005267 5.942910 18 C 2.538949 6.268502 8.773735 4.115048 5.456187 19 C 8.173508 11.465307 12.342616 8.000892 9.421251 20 C 3.976222 7.543762 9.507658 4.791883 6.230384 21 C 4.690740 8.615619 10.867740 6.119006 7.231807 22 C 6.061744 9.834958 11.684913 6.998942 8.170433 23 C 6.750408 10.111259 11.286020 6.791762 8.238097 24 C 6.282667 9.220137 9.983572 5.626031 7.374837 25 C 4.970314 7.909960 9.023256 4.493827 6.325237 26 C 5.199214 2.365593 3.614185 2.346010 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015712 4.606816 29 C 7.731754 3.612035 2.345548 4.925011 4.941826 30 C 6.820824 2.344404 3.601030 4.776969 4.388191 31 C 5.519020 1.357241 4.053578 3.666246 3.354643 32 H 8.264896 6.219511 6.217063 4.910567 3.113062 33 H 6.230823 2.672158 5.813057 4.650955 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120256 10.554789 6.062928 6.844387 37 H 4.413351 8.617922 11.381230 6.625812 7.456257 38 H 6.757349 10.686993 12.732260 8.021306 9.016885 39 H 7.105371 9.668320 9.838943 5.800313 7.709905 40 H 4.910265 7.307706 8.011602 3.629736 5.812717 41 H 6.505545 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901738 43 H 7.252871 2.556210 4.497958 5.741225 5.043755 44 H 3.699634 2.319879 6.397016 3.345311 2.052568 45 H 3.617301 3.891601 6.706827 2.576927 2.053897 46 H 4.227859 4.804230 5.416277 2.555832 5.204299 47 H 3.541553 4.577815 6.406877 3.897639 5.934005 48 H 4.647239 3.726992 4.682561 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676381 0.000000 9 N 9.783003 11.997292 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833369 0.000000 11 C 2.202429 1.316532 5.757191 11.721550 2.080961 12 C 2.436013 3.585712 3.288427 9.918936 3.463417 13 C 3.210066 4.413988 2.959538 9.974459 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135381 10.288309 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177226 17 C 6.433845 8.090441 2.300817 7.744265 7.690935 18 C 5.710566 7.604187 1.376174 6.844785 7.016963 19 C 8.855285 11.078841 6.466605 1.158954 9.960665 20 C 6.186061 8.270712 2.455428 5.378700 7.481499 21 C 7.164400 9.210796 3.726579 4.819529 8.417072 22 C 7.911282 10.037692 4.865505 3.500823 9.117676 23 C 7.799622 10.017801 5.071412 2.586639 8.976853 24 C 6.909331 9.159815 4.230095 3.503390 8.103271 25 C 6.047686 8.252072 2.851314 4.822609 7.313904 26 C 3.657754 4.167875 4.416632 11.330322 4.285462 27 C 4.038106 4.526793 5.178828 11.552562 4.491599 28 C 5.010363 4.954130 6.520972 12.879330 5.160726 29 C 5.603943 5.081535 7.184858 13.934195 5.624066 30 C 5.332542 4.753868 6.661157 13.758774 5.454153 31 C 4.410866 4.285672 5.338139 12.518357 4.806625 32 H 2.093596 2.144069 6.857729 10.847280 1.077169 33 H 3.225081 2.145468 6.092308 12.480943 3.138945 34 H 3.454148 5.367743 1.993138 8.157957 4.693498 35 H 5.072979 5.879993 3.315346 10.917315 6.017470 36 H 7.319851 8.950358 3.339854 7.701909 8.556305 37 H 7.536512 9.447191 4.069768 5.620789 8.769304 38 H 8.765187 10.843157 5.823341 3.479609 9.938087 39 H 7.111745 9.369695 4.865096 3.484920 8.239431 40 H 5.537689 7.720353 2.495059 5.635458 6.796339 41 H 3.975176 4.881312 4.934002 10.780672 4.541435 42 H 6.516901 5.768609 8.253554 14.943442 6.392992 43 H 6.087983 5.234871 7.413553 14.645062 6.118006 44 H 3.279277 3.905403 3.766910 10.645118 4.105479 45 H 2.600896 4.193050 2.688217 8.939083 3.801599 46 H 5.621116 7.058340 2.928427 9.534951 6.702692 47 H 6.657406 7.844355 3.442937 10.479395 7.722572 48 H 5.897779 6.796855 4.135522 11.231574 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059177 4.642832 4.775076 3.904005 4.685362 18 C 6.701581 4.261759 4.243121 3.657464 4.328555 19 C 10.729655 8.843141 8.893757 8.885360 9.193362 20 C 7.539973 5.241860 5.256240 4.914150 5.440380 21 C 8.506309 6.291244 6.504432 6.129372 6.731573 22 C 9.463054 7.367361 7.566676 7.320520 7.834361 23 C 9.560926 7.552861 7.595340 7.511086 7.870383 24 C 8.712994 6.706130 6.560940 6.562503 6.804684 25 C 7.668847 5.507017 5.307283 5.204426 5.504016 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682253 4.707018 5.885203 34 H 4.664420 2.621647 1.920090 2.500077 3.033649 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928193 5.585002 5.825542 4.937371 5.690473 37 H 8.664026 6.453055 6.799811 6.301037 7.018431 38 H 10.278425 8.231797 8.528949 8.252397 8.813445 39 H 9.030704 7.162964 6.898035 7.032279 7.137713 40 H 7.144130 5.016936 4.583647 4.572011 4.725254 41 H 4.483896 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151551 5.412470 6.114833 6.040424 43 H 4.452461 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166497 4.169162 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276215 6.743219 27 C 4.831427 7.193723 6.540890 10.560140 7.378068 28 C 6.074133 8.471123 7.884685 11.904868 8.754092 29 C 6.521386 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698401 9.050878 31 C 4.495998 6.775073 6.558806 11.439564 7.717106 32 H 7.044163 8.467659 7.696363 10.057614 7.993653 33 H 5.482368 7.202632 7.028139 11.452170 8.019009 34 H 2.496699 4.242057 3.231403 7.103539 3.825669 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830532 6.939750 42 H 7.578838 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673100 8.597231 13.567627 9.808980 44 H 3.048898 4.665124 4.601959 9.545443 5.747027 45 H 2.623883 3.921983 3.447474 7.860574 4.309537 46 H 2.745581 4.788894 4.146488 8.476586 5.019930 47 H 2.700003 4.528833 4.396397 9.376469 5.559554 48 H 3.427346 5.714992 5.377458 10.154020 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014338 7.910048 6.698278 27 C 8.711435 9.628102 9.391610 8.171414 7.077091 28 C 10.088317 11.009982 10.756323 9.517834 8.443339 29 C 10.818271 11.837003 11.712188 10.533775 9.381831 30 C 10.271402 11.383838 11.419647 10.339530 9.106162 31 C 8.914038 10.045527 10.136031 9.105258 7.844603 32 H 8.885855 9.449532 9.194981 8.331364 7.694762 33 H 8.971410 10.023970 10.224398 9.401905 8.275141 34 H 5.160362 6.037544 5.860439 4.727886 3.549545 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914574 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100735 8.731254 7.454490 6.457834 42 H 11.893309 12.903495 12.753138 11.555273 10.422609 43 H 10.977783 12.140548 12.261847 11.232128 9.968852 44 H 6.694170 7.868489 8.214044 7.466062 6.219087 45 H 5.285904 6.338315 6.570764 5.815805 4.650873 46 H 6.373843 7.347608 7.216203 6.058018 4.837762 47 H 6.757771 7.899563 8.039808 7.069661 5.768739 48 H 7.786298 8.873261 8.855659 7.735913 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174329 5.768832 6.330427 6.324704 33 H 3.350746 4.241769 4.665105 4.385982 3.517368 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262398 9.532878 9.935548 9.105928 37 H 8.310953 9.147196 10.505889 11.120043 10.450263 38 H 10.030601 10.650347 12.032913 12.827359 12.325753 39 H 8.136463 8.216074 9.514972 10.625616 10.571172 40 H 5.880810 6.139314 7.486904 8.480695 8.301493 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615940 4.721677 5.487562 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335158 5.210195 0.000000 35 H 2.797454 7.017053 4.408723 3.506186 0.000000 36 H 7.756720 9.312494 8.044130 5.277444 5.197338 37 H 9.075199 9.309879 9.029064 5.700688 6.818911 38 H 10.973191 10.250855 10.820527 7.063431 8.932391 39 H 9.408807 8.362814 9.784315 4.992111 8.045131 40 H 7.096824 7.194184 7.758505 2.737916 5.590519 41 H 3.357738 5.078014 4.935922 3.150638 4.414765 42 H 3.376615 7.020084 5.159062 6.903256 5.942123 43 H 2.128750 7.008744 3.760242 6.533407 4.522532 44 H 2.962870 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666074 3.717798 2.380893 3.252346 46 H 4.351812 7.433067 6.367166 2.574658 3.053682 47 H 4.501208 8.585471 6.689744 3.864962 2.512795 48 H 3.200025 7.614896 5.754166 3.670514 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843711 10.146972 7.394853 5.468595 42 H 10.990620 12.198426 13.898532 11.608676 9.502188 43 H 9.597989 11.071258 13.048328 11.517929 9.210478 44 H 5.527620 6.688055 8.668032 8.014659 5.811870 45 H 4.821183 5.458737 7.180133 6.351059 4.310281 46 H 5.805914 6.817161 8.371361 6.278948 3.955931 47 H 5.431182 6.953920 8.829539 7.477590 5.104213 48 H 6.719099 8.079156 9.864360 7.988289 5.618669 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380057 6.439959 6.187646 4.649093 4.322118 47 H 4.729273 6.819611 6.074926 4.773346 4.901182 48 H 3.322474 5.107258 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674940801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276654583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000036 -0.000009 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3011 1632. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000202 0.000001459 -0.000000162 2 9 0.000001359 0.000001671 0.000000614 3 9 0.000000414 0.000000326 0.000000142 4 8 -0.000000148 -0.000000215 -0.000000037 5 7 0.000001528 -0.000000018 0.000000549 6 7 0.000001515 -0.000001158 0.000000705 7 7 0.000002106 -0.000000690 0.000001072 8 7 -0.000000649 0.000000148 -0.000000108 9 7 -0.000002324 -0.000003387 -0.000001048 10 6 0.000001941 -0.000001398 0.000000995 11 6 0.000002014 0.000000050 0.000000948 12 6 0.000000859 0.000000070 0.000000433 13 6 0.000000423 0.000000505 0.000000126 14 6 -0.000000146 0.000001070 -0.000000051 15 6 -0.000000730 0.000001343 -0.000000362 16 6 -0.000000436 0.000000873 -0.000000316 17 6 -0.000000465 0.000000607 -0.000000336 18 6 -0.000000783 -0.000000006 -0.000000239 19 6 -0.000002216 -0.000002765 -0.000001071 20 6 -0.000001169 -0.000000624 -0.000000586 21 6 -0.000001161 -0.000000867 -0.000000649 22 6 -0.000001419 -0.000001571 -0.000000690 23 6 -0.000001839 -0.000002012 -0.000000906 24 6 -0.000001780 -0.000001891 -0.000000815 25 6 -0.000001446 -0.000001203 -0.000000555 26 6 0.000000589 0.000000766 0.000000229 27 6 0.000000362 0.000000421 0.000000128 28 6 0.000000550 0.000000663 0.000000407 29 6 0.000001093 0.000001299 0.000000479 30 6 0.000001323 0.000001636 0.000000606 31 6 0.000001048 0.000001327 0.000000564 32 1 0.000002030 -0.000001840 0.000000951 33 1 0.000002356 0.000000488 0.000001116 34 1 -0.000000357 -0.000000309 -0.000000147 35 1 0.000000246 0.000001636 0.000000101 36 1 -0.000000687 0.000000738 -0.000000318 37 1 -0.000000956 -0.000000462 -0.000000439 38 1 -0.000001526 -0.000001698 -0.000000728 39 1 -0.000002012 -0.000002264 -0.000000904 40 1 -0.000001400 -0.000001047 -0.000000666 41 1 -0.000000027 -0.000000062 -0.000000030 42 1 0.000001256 0.000001495 0.000000583 43 1 0.000001692 0.000002115 0.000000793 44 1 0.000001218 0.000000720 0.000000562 45 1 0.000000748 -0.000000094 0.000000371 46 1 -0.000001105 0.000000816 -0.000000525 47 1 -0.000001083 0.000001777 -0.000000509 48 1 -0.000000603 0.000001564 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001115 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 0.000000048 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= 0.00D+00 DEPred=-1.60D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.89693977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97417 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71942 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 -0.00000 0.00000 0.00000 0.00000 0.01030 D29 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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=-2.122621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092288 6.695089 2 9 0 -1.721946 11.017703 3.033575 3 9 0 2.311687 9.208294 -0.085585 4 8 0 1.182237 8.320711 4.471587 5 7 0 1.081374 11.279531 4.988730 6 7 0 2.355795 11.068390 5.374948 7 7 0 2.181669 13.006241 4.224091 8 7 0 -0.474761 7.323546 6.509806 9 7 0 3.565053 4.010543 12.040690 10 6 0 2.971509 12.130630 4.894052 11 6 0 0.999553 12.431915 4.301587 12 6 0 0.044968 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247073 7.079943 3.480815 16 6 0 -1.420926 7.886509 5.817132 17 6 0 -2.169440 7.369966 8.065334 18 6 0 -0.874234 7.027264 7.792963 19 6 0 2.814058 4.523577 11.322375 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192535 6.308649 10.084393 22 6 0 0.700511 5.696749 10.942116 23 6 0 1.887079 5.154648 10.438776 24 6 0 2.164357 5.234327 9.071827 25 6 0 1.261854 5.845901 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306614 9.651821 0.684948 29 6 0 0.400638 10.547866 0.149015 30 6 0 -0.631535 11.001410 0.958252 31 6 0 -0.717789 10.539230 2.255863 32 1 0 4.028132 12.282170 5.038540 33 1 0 0.071150 12.800432 3.897930 34 1 0 1.026359 7.880749 5.322887 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727431 7.222459 8.973520 37 1 0 -1.096366 6.741512 10.489475 38 1 0 0.491468 5.641227 12.000474 39 1 0 3.081859 4.815605 8.684642 40 1 0 1.469370 5.902908 7.163656 41 1 0 1.944196 8.496030 2.372371 42 1 0 0.507750 10.883018 -0.871659 43 1 0 -1.364383 11.708317 0.598537 44 1 0 -0.909882 10.827885 5.198376 45 1 0 0.190830 9.913824 6.237838 46 1 0 -0.389451 6.452565 3.715210 47 1 0 -2.156661 6.498613 3.621118 48 1 0 -1.184039 7.378475 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378408 3.427796 5.617149 3.005366 0.000000 6 N 6.183117 4.702400 5.768824 3.121384 1.348293 7 N 7.488891 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403766 2.809683 4.514980 9 N 9.329649 12.576994 13.252701 9.030320 10.427703 10 C 7.350854 5.169961 5.811386 4.230302 2.075077 11 C 6.306613 3.318796 5.600063 4.118771 1.344191 12 C 3.965631 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753793 3.991426 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296551 17 C 1.712920 6.230958 9.481426 5.005265 5.942893 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465305 12.342629 8.000898 9.421262 20 C 3.976221 7.543754 9.507665 4.791885 6.230382 21 C 4.690739 8.615586 10.867729 6.118986 7.231756 22 C 6.061743 9.834931 11.684906 6.998927 8.170392 23 C 6.750405 10.111255 11.286032 6.791767 8.238104 24 C 6.282664 9.220156 9.983603 5.626059 7.374892 25 C 4.970312 7.909980 9.023286 4.493858 6.325293 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068643 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820814 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264884 6.219498 6.217038 4.910571 3.113061 33 H 6.230790 2.672157 5.813076 4.650967 2.126861 34 H 4.165292 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120240 10.554792 6.062925 6.844368 37 H 4.413350 8.617865 11.381201 6.625774 7.456163 38 H 6.757349 10.686953 12.732242 8.021280 9.016818 39 H 7.105368 9.668357 9.838992 5.800359 7.709996 40 H 4.910260 7.307749 8.011652 3.629801 5.812824 41 H 6.505546 4.498513 2.585328 2.240095 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556210 4.497958 5.741225 5.043746 44 H 3.699606 2.319880 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706824 2.576925 2.053898 46 H 4.227866 4.804233 5.416293 2.555832 5.204303 47 H 3.541571 4.577812 6.406884 3.897638 5.934004 48 H 4.647249 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676386 0.000000 9 N 9.783028 11.997314 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833399 0.000000 11 C 2.202430 1.316532 5.757192 11.721562 2.080961 12 C 2.436013 3.585712 3.288426 9.918938 3.463417 13 C 3.210062 4.413991 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135378 10.288306 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433838 8.090420 2.300817 7.744261 7.690924 18 C 5.710568 7.604181 1.376174 6.844784 7.016963 19 C 8.855308 11.078860 6.466605 1.158954 9.960692 20 C 6.186069 8.270712 2.455428 5.378699 7.481506 21 C 7.164356 9.210740 3.726573 4.819529 8.417023 22 C 7.911248 10.037647 4.865501 3.500823 9.117638 23 C 7.799641 10.017814 5.071412 2.586639 8.976874 24 C 6.909404 9.159885 4.230099 3.503390 8.103351 25 C 6.047759 8.252141 2.851320 4.822609 7.313982 26 C 3.657742 4.167874 4.416633 11.330328 4.285453 27 C 4.038091 4.526794 5.178833 11.552572 4.491588 28 C 5.010344 4.954128 6.520976 12.879342 5.160710 29 C 5.603923 5.081527 7.184861 13.934204 5.624046 30 C 5.332526 4.753858 6.661157 13.758779 5.454135 31 C 4.410852 4.285665 5.338138 12.518360 4.806612 32 H 2.093596 2.144069 6.857741 10.847320 1.077169 33 H 3.225082 2.145468 6.092305 12.480947 3.138945 34 H 3.454152 5.367752 1.993141 8.157962 4.693506 35 H 5.072977 5.879988 3.315347 10.917316 6.017467 36 H 7.319842 8.950334 3.339854 7.701902 8.556291 37 H 7.536423 9.447083 4.069757 5.620791 8.769205 38 H 8.765124 10.843078 5.823335 3.479608 9.938017 39 H 7.111861 9.369812 4.865103 3.484919 8.239560 40 H 5.537819 7.720476 2.495071 5.635459 6.796473 41 H 3.975163 4.881317 4.934008 10.780685 4.541428 42 H 6.516880 5.768600 8.253556 14.943452 6.392971 43 H 6.087966 5.234858 7.413551 14.645065 6.117987 44 H 3.279278 3.905401 3.766903 10.645114 4.105478 45 H 2.600899 4.193049 2.688218 8.939083 3.801600 46 H 5.621116 7.058348 2.928421 9.534946 6.702697 47 H 6.657405 7.844356 3.442938 10.479394 7.722572 48 H 5.897770 6.796855 4.135518 11.231569 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642815 4.775070 3.904006 4.685370 18 C 6.701570 4.261749 4.243118 3.657464 4.328557 19 C 10.729665 8.843142 8.893759 8.885360 9.193359 20 C 7.539967 5.241852 5.256238 4.914149 5.440380 21 C 8.506251 6.291198 6.504407 6.129365 6.731582 22 C 9.463008 7.367324 7.566657 7.320514 7.834368 23 C 9.560931 7.552859 7.595342 7.511086 7.870381 24 C 8.713050 6.706164 6.560963 6.562509 6.804673 25 C 7.668903 5.507055 5.307309 5.204433 5.504004 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928165 5.584984 5.825536 4.937372 5.690482 37 H 8.663921 6.452975 6.799766 6.301022 7.018444 38 H 10.278349 8.231740 8.528919 8.252389 8.813457 39 H 9.030800 7.163025 6.898076 7.032289 7.137696 40 H 7.144236 5.017015 4.583701 4.572024 4.725229 41 H 4.483906 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166506 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743219 27 C 4.831429 7.193722 6.540891 10.560149 7.378072 28 C 6.074135 8.471122 7.884686 11.904878 8.754095 29 C 6.521385 8.909122 8.511749 12.921325 9.526841 30 C 5.825329 8.127925 7.909868 12.698405 9.050876 31 C 4.495995 6.775063 6.558800 11.439566 7.717102 32 H 7.044166 8.467652 7.696368 10.057650 7.993665 33 H 5.482359 7.202601 7.028122 11.452172 8.018997 34 H 2.496701 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830545 6.939757 42 H 7.578837 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597225 13.567629 9.808976 44 H 3.048887 4.665098 4.601942 9.545438 5.747013 45 H 2.623882 3.921968 3.447463 7.860573 4.309528 46 H 2.745581 4.788900 4.146488 8.476581 5.019928 47 H 2.700007 4.528849 4.396405 9.376469 5.559559 48 H 3.427346 5.714999 5.377459 10.154015 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055333 9.014341 7.910073 6.698304 27 C 8.711419 9.628090 9.391617 8.171443 7.077121 28 C 10.088301 11.009970 10.756331 9.517863 8.443367 29 C 10.818251 11.836988 11.712194 10.533802 9.381858 30 C 10.271377 11.383818 11.419649 10.339554 9.106187 31 C 8.914011 10.045506 10.136031 9.105281 7.844626 32 H 8.885810 9.449499 9.195011 8.331455 7.694848 33 H 8.971349 10.023919 10.224396 9.401950 8.275186 34 H 5.160344 6.037530 5.860442 4.727911 3.549575 35 H 6.797827 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100728 8.731264 7.454521 6.457866 42 H 11.893289 12.903480 12.753145 11.555301 10.422636 43 H 10.977756 12.140526 12.261847 11.232151 9.968874 44 H 6.694119 7.868447 8.214036 7.466087 6.219115 45 H 5.285853 6.338275 6.570761 5.815840 4.650914 46 H 6.373852 7.347615 7.216198 6.058002 4.837744 47 H 6.757796 7.899583 8.039809 7.069643 5.768718 48 H 7.786303 8.873265 8.855655 7.735902 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324682 33 H 3.350759 4.241787 4.665123 4.385998 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310910 9.147161 10.505853 11.120003 10.450216 38 H 10.030571 10.650324 12.032890 12.827331 12.325719 39 H 8.136506 8.216121 9.515019 10.625662 10.571215 40 H 5.880861 6.139367 7.486955 8.480744 8.301540 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771040 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756710 9.312485 8.044094 5.277443 5.197338 37 H 9.075150 9.309783 9.028957 5.700654 6.818894 38 H 10.973157 10.250787 10.820447 7.063408 8.932380 39 H 9.408848 8.362959 9.784398 4.992152 8.045143 40 H 7.096871 7.194329 7.758597 2.737982 5.590533 41 H 3.357738 5.078002 4.935940 3.150641 4.414765 42 H 3.376615 7.020055 5.159077 6.903258 5.942121 43 H 2.128750 7.008720 3.760248 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252351 46 H 4.351819 7.433070 6.367177 2.574656 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512793 48 H 3.200030 7.614887 5.754176 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843682 10.146954 7.394902 5.468652 42 H 10.990616 12.198386 13.898505 11.608722 9.502236 43 H 9.597977 11.071208 13.048292 11.517971 9.210522 44 H 5.527593 6.687970 8.667971 8.014708 5.811932 45 H 4.821166 5.458649 7.180072 6.351121 4.310366 46 H 5.805920 6.817175 8.371373 6.278924 3.955897 47 H 5.431200 6.953959 8.829569 7.477559 5.104169 48 H 6.719107 8.079164 9.864367 7.988274 5.618649 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380070 6.439972 6.187655 4.649091 4.322117 47 H 4.729278 6.819614 6.074926 4.773342 4.901184 48 H 3.322472 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677682676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279396404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000042 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3552. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2386 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2834 868. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000287 0.000001356 -0.000000057 2 9 0.000001285 0.000001723 0.000000628 3 9 0.000000329 0.000000345 0.000000204 4 8 -0.000000066 -0.000000188 -0.000000071 5 7 0.000001366 -0.000000562 0.000000843 6 7 0.000001154 -0.000000930 0.000000563 7 7 0.000002686 -0.000000641 0.000001187 8 7 -0.000000638 0.000000184 -0.000000495 9 7 -0.000002486 -0.000003324 -0.000001203 10 6 0.000001891 -0.000001083 0.000000797 11 6 0.000002143 -0.000000212 0.000001006 12 6 0.000001035 0.000000361 0.000000466 13 6 0.000000219 0.000000402 0.000000181 14 6 -0.000000079 0.000001131 -0.000000066 15 6 -0.000000793 0.000001330 -0.000000369 16 6 -0.000000185 0.000000813 0.000000019 17 6 -0.000000772 0.000000751 -0.000000239 18 6 -0.000000799 0.000000136 -0.000000554 19 6 -0.000002055 -0.000002771 -0.000000934 20 6 -0.000001103 -0.000000724 -0.000000489 21 6 -0.000001195 -0.000000889 -0.000000434 22 6 -0.000001576 -0.000001564 -0.000000730 23 6 -0.000001737 -0.000002130 -0.000000759 24 6 -0.000001720 -0.000001849 -0.000000799 25 6 -0.000001389 -0.000001164 -0.000000784 26 6 0.000000591 0.000000713 0.000000331 27 6 0.000000348 0.000000380 0.000000219 28 6 0.000000652 0.000000703 0.000000152 29 6 0.000001070 0.000001278 0.000000533 30 6 0.000001320 0.000001632 0.000000632 31 6 0.000001117 0.000001381 0.000000434 32 1 0.000001951 -0.000001864 0.000000935 33 1 0.000002178 0.000000573 0.000001013 34 1 -0.000000328 -0.000000360 -0.000000174 35 1 0.000000221 0.000001599 0.000000111 36 1 -0.000000710 0.000000754 -0.000000342 37 1 -0.000000953 -0.000000534 -0.000000453 38 1 -0.000001553 -0.000001732 -0.000000718 39 1 -0.000001931 -0.000002255 -0.000000944 40 1 -0.000001382 -0.000001005 -0.000000640 41 1 0.000000010 -0.000000105 0.000000023 42 1 0.000001261 0.000001482 0.000000599 43 1 0.000001696 0.000002113 0.000000791 44 1 0.000001232 0.000000735 0.000000588 45 1 0.000000723 -0.000000145 0.000000319 46 1 -0.000001082 0.000000824 -0.000000510 47 1 -0.000001056 0.000001779 -0.000000509 48 1 -0.000000605 0.000001554 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000054 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.14D-11 DEPred=-2.12D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.73820780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 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D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.553333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092288 6.695096 2 9 0 -1.721942 11.017716 3.033571 3 9 0 2.311669 9.208260 -0.085590 4 8 0 1.182230 8.320715 4.471590 5 7 0 1.081388 11.279530 4.988726 6 7 0 2.355803 11.068384 5.374961 7 7 0 2.181707 13.006221 4.224076 8 7 0 -0.474765 7.323561 6.509814 9 7 0 3.565068 4.010553 12.040682 10 6 0 2.971532 12.130612 4.894058 11 6 0 0.999585 12.431906 4.301567 12 6 0 0.044971 10.310224 5.235653 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252585 8.310146 4.388835 15 6 0 -1.247091 7.079956 3.480824 16 6 0 -1.420931 7.886523 5.817141 17 6 0 -2.169447 7.369962 8.065338 18 6 0 -0.874239 7.027268 7.792968 19 6 0 2.814070 4.523585 11.322369 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192572 6.308575 10.084385 22 6 0 0.700478 5.696677 10.942104 23 6 0 1.887086 5.154654 10.438773 24 6 0 2.164398 5.234409 9.071836 25 6 0 1.261890 5.845980 8.221764 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217010 9.191699 1.985633 28 6 0 1.306602 9.651800 0.684944 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717791 10.539232 2.255859 32 1 0 4.028155 12.282144 5.038556 33 1 0 0.071189 12.800426 3.897896 34 1 0 1.026350 7.880755 5.322891 35 1 0 -2.084118 8.960754 4.117931 36 1 0 -2.727440 7.222452 8.973522 37 1 0 -1.096436 6.741372 10.489462 38 1 0 0.491407 5.641095 12.000453 39 1 0 3.081930 4.815747 8.684657 40 1 0 1.469434 5.903044 7.163676 41 1 0 1.944181 8.496015 2.372373 42 1 0 0.507742 10.882991 -0.871668 43 1 0 -1.364381 11.708312 0.598527 44 1 0 -0.909873 10.827905 5.198370 45 1 0 0.190827 9.913838 6.237838 46 1 0 -0.389468 6.452577 3.715213 47 1 0 -2.156679 6.498627 3.621136 48 1 0 -1.184065 7.378486 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832643 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378428 3.427803 5.617155 3.005360 0.000000 6 N 6.183127 4.702412 5.768849 3.121384 1.348293 7 N 7.488916 4.539817 5.745835 4.797310 2.185601 8 N 2.551584 5.223648 7.403759 2.809680 4.514976 9 N 9.329652 12.576997 13.252684 9.030314 10.427693 10 C 7.350869 5.169975 5.811407 4.230295 2.075077 11 C 6.306642 3.318803 5.600053 4.118757 1.344191 12 C 3.965649 2.910617 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063980 5.790595 2.436244 3.824204 15 C 3.753783 3.991425 5.469347 2.902189 5.033091 16 C 1.732903 4.200386 7.107850 2.962343 4.296553 17 C 1.712920 6.230975 9.481422 5.005267 5.942911 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173508 11.465309 12.342613 8.000891 9.421253 20 C 3.976223 7.543764 9.507657 4.791883 6.230385 21 C 4.690740 8.615623 10.867741 6.119008 7.231813 22 C 6.061744 9.834962 11.684913 6.998944 8.170438 23 C 6.750408 10.111261 11.286018 6.791762 8.238099 24 C 6.282667 9.220137 9.983568 5.626029 7.374835 25 C 4.970315 7.909959 9.023253 4.493825 6.325234 26 C 5.199214 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634351 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606817 29 C 7.731755 3.612035 2.345548 4.925011 4.941827 30 C 6.820825 2.344404 3.601030 4.776969 4.388193 31 C 5.519021 1.357241 4.053578 3.666246 3.354645 32 H 8.264895 6.219514 6.217069 4.910566 3.113062 33 H 6.230827 2.672159 5.813051 4.650951 2.126861 34 H 4.165293 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353317 6.087182 3.347201 4.019382 36 H 2.444968 7.120258 10.554788 6.062927 6.844388 37 H 4.413351 8.617928 11.381232 6.625815 7.456266 38 H 6.757349 10.686999 12.732261 8.021308 9.016893 39 H 7.105372 9.668318 9.838938 5.800309 7.709900 40 H 4.910265 7.307703 8.011596 3.629731 5.812710 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901740 43 H 7.252872 2.556210 4.497958 5.741225 5.043757 44 H 3.699636 2.319878 6.397016 3.345311 2.052568 45 H 3.617300 3.891600 6.706828 2.576927 2.053897 46 H 4.227859 4.804229 5.416275 2.555832 5.204299 47 H 3.541553 4.577815 6.406876 3.897639 5.934005 48 H 4.647239 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676381 0.000000 9 N 9.783003 11.997294 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833369 0.000000 11 C 2.202429 1.316532 5.757191 11.721553 2.080961 12 C 2.436013 3.585712 3.288429 9.918939 3.463417 13 C 3.210067 4.413988 2.959539 9.974459 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135380 10.288307 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177225 17 C 6.433843 8.090442 2.300817 7.744265 7.690934 18 C 5.710565 7.604188 1.376174 6.844785 7.016962 19 C 8.855285 11.078843 6.466605 1.158954 9.960665 20 C 6.186060 8.270713 2.455428 5.378700 7.481498 21 C 7.164403 9.210803 3.726579 4.819529 8.417076 22 C 7.911285 10.037698 4.865506 3.500823 9.117679 23 C 7.799621 10.017802 5.071412 2.586639 8.976853 24 C 6.909326 9.159811 4.230094 3.503390 8.103266 25 C 6.047680 8.252068 2.851314 4.822609 7.313898 26 C 3.657757 4.167875 4.416632 11.330322 4.285464 27 C 4.038111 4.526792 5.178828 11.552561 4.491602 28 C 5.010368 4.954131 6.520972 12.879329 5.160731 29 C 5.603948 5.081537 7.184858 13.934195 5.624071 30 C 5.332547 4.753871 6.661157 13.758775 5.454158 31 C 4.410870 4.285674 5.338139 12.518358 4.806629 32 H 2.093596 2.144069 6.857728 10.847278 1.077169 33 H 3.225081 2.145468 6.092309 12.480947 3.138945 34 H 3.454147 5.367741 1.993137 8.157957 4.693497 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319849 8.950360 3.339854 7.701910 8.556304 37 H 7.536519 9.447202 4.069769 5.620789 8.769311 38 H 8.765192 10.843166 5.823341 3.479609 9.938094 39 H 7.111738 9.369687 4.865095 3.484920 8.239422 40 H 5.537679 7.720344 2.495058 5.635458 6.796328 41 H 3.975179 4.881310 4.934001 10.780670 4.541436 42 H 6.516907 5.768611 8.253553 14.943441 6.392997 43 H 6.087987 5.234875 7.413553 14.645063 6.118011 44 H 3.279276 3.905404 3.766913 10.645122 4.105479 45 H 2.600895 4.193050 2.688219 8.939088 3.801598 46 H 5.621116 7.058338 2.928426 9.534949 6.702691 47 H 6.657407 7.844355 3.442936 10.479391 7.722573 48 H 5.897782 6.796855 4.135521 11.231573 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477730 17 C 7.059180 4.642834 4.775076 3.904005 4.685362 18 C 6.701583 4.261761 4.243122 3.657464 4.328554 19 C 10.729658 8.843145 8.893757 8.885360 9.193361 20 C 7.539975 5.241862 5.256240 4.914150 5.440379 21 C 8.506316 6.291250 6.504434 6.129372 6.731572 22 C 9.463061 7.367367 7.566679 7.320520 7.834359 23 C 9.560929 7.552864 7.595341 7.511086 7.870381 24 C 8.712992 6.706129 6.560938 6.562502 6.804683 25 C 7.668844 5.507016 5.307281 5.204425 5.504016 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988705 3.631446 2.524607 3.556883 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599149 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639662 7.570832 33 H 1.077347 2.826905 3.682250 4.707017 5.885201 34 H 4.664418 2.621647 1.920090 2.500077 3.033648 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928196 5.585003 5.825543 4.937371 5.690472 37 H 8.664037 6.453063 6.799815 6.301039 7.018429 38 H 10.278435 8.231804 8.528953 8.252398 8.813443 39 H 9.030699 7.162962 6.898032 7.032278 7.137712 40 H 7.144122 5.016932 4.583643 4.572010 4.725254 41 H 4.483893 3.885450 2.719272 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091804 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276216 6.743219 27 C 4.831426 7.193722 6.540889 10.560139 7.378067 28 C 6.074133 8.471123 7.884684 11.904867 8.754091 29 C 6.521385 8.909127 8.511750 12.921316 9.526840 30 C 5.825332 8.127934 7.909873 12.698401 9.050879 31 C 4.495998 6.775074 6.558807 11.439565 7.717107 32 H 7.044162 8.467657 7.696361 10.057612 7.993651 33 H 5.482369 7.202636 7.028142 11.452174 8.019012 34 H 2.496699 4.242057 3.231402 7.103539 3.825669 35 H 2.116862 4.256751 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821540 2.724492 2.720697 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396753 40 H 3.755204 4.025705 2.674451 4.583195 2.142991 41 H 4.854059 7.113353 6.283594 9.830531 6.939749 42 H 7.578837 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673101 8.597232 13.567628 9.808981 44 H 3.048900 4.665127 4.601962 9.545448 5.747031 45 H 2.623882 3.921984 3.447475 7.860578 4.309540 46 H 2.745582 4.788894 4.146487 8.476584 5.019929 47 H 2.700003 4.528832 4.396395 9.376466 5.559552 48 H 3.427346 5.714991 5.377457 10.154018 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012789 9.055352 9.014338 7.910046 6.698276 27 C 8.711436 9.628103 9.391609 8.171412 7.077089 28 C 10.088319 11.009983 10.756322 9.517831 8.443336 29 C 10.818273 11.837005 11.712188 10.533772 9.381829 30 C 10.271405 11.383841 11.419647 10.339528 9.106160 31 C 8.914041 10.045530 10.136032 9.105257 7.844601 32 H 8.885857 9.449535 9.194979 8.331357 7.694754 33 H 8.971419 10.023978 10.224402 9.401904 8.275139 34 H 5.160363 6.037545 5.860439 4.727884 3.549542 35 H 6.797836 8.060863 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100736 8.731252 7.454487 6.457831 42 H 11.893311 12.903497 12.753138 11.555270 10.422607 43 H 10.977787 12.140551 12.261848 11.232127 9.968850 44 H 6.694178 7.868496 8.214049 7.466063 6.219088 45 H 5.285910 6.338322 6.570768 5.815806 4.650872 46 H 6.373841 7.347606 7.216201 6.058017 4.837762 47 H 6.757767 7.899559 8.039805 7.069659 5.768738 48 H 7.786297 8.873260 8.855657 7.735912 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174629 5.174333 5.768838 6.330434 6.324710 33 H 3.350742 4.241764 4.665099 4.385978 3.517364 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235585 8.262398 9.532878 9.935549 9.105929 37 H 8.310957 9.147199 10.505892 11.120047 10.450268 38 H 10.030604 10.650349 12.032915 12.827362 12.325757 39 H 8.136459 8.216070 9.514967 10.625612 10.571169 40 H 5.880805 6.139308 7.486899 8.480690 8.301489 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359565 3.615938 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799656 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771060 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335157 5.210193 0.000000 35 H 2.797455 7.017054 4.408723 3.506186 0.000000 36 H 7.756721 9.312492 8.044135 5.277443 5.197338 37 H 9.075204 9.309886 9.029077 5.700691 6.818914 38 H 10.973196 10.250861 10.820538 7.063433 8.932392 39 H 9.408804 8.362803 9.784311 4.992109 8.045130 40 H 7.096821 7.194172 7.758498 2.737911 5.590518 41 H 3.357738 5.078017 4.935917 3.150637 4.414765 42 H 3.376615 7.020091 5.159057 6.903256 5.942124 43 H 2.128750 7.008750 3.760240 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433066 6.367163 2.574657 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512795 48 H 3.200024 7.614899 5.754163 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843713 10.146973 7.394848 5.468590 42 H 10.990620 12.198430 13.898535 11.608671 9.502184 43 H 9.597990 11.071264 13.048333 11.517926 9.210474 44 H 5.527623 6.688066 8.668041 8.014658 5.811867 45 H 4.821183 5.458746 7.180141 6.351058 4.310277 46 H 5.805913 6.817159 8.371359 6.278948 3.955932 47 H 5.431181 6.953915 8.829534 7.477590 5.104214 48 H 6.719098 8.079155 9.864359 7.988289 5.618669 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380055 6.439956 6.187644 4.649093 4.322118 47 H 4.729273 6.819610 6.074926 4.773347 4.901181 48 H 3.322474 5.107256 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674182141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275895935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000049 -0.000010 0.000017 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2245 263. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000171 0.000001465 -0.000000177 2 9 0.000001371 0.000001668 0.000000608 3 9 0.000000420 0.000000327 0.000000138 4 8 -0.000000148 -0.000000211 -0.000000020 5 7 0.000001594 0.000000037 0.000000500 6 7 0.000001563 -0.000001179 0.000000727 7 7 0.000002032 -0.000000704 0.000001038 8 7 -0.000000658 0.000000152 -0.000000091 9 7 -0.000002304 -0.000003391 -0.000001028 10 6 0.000001932 -0.000001460 0.000001032 11 6 0.000001987 0.000000115 0.000000964 12 6 0.000000844 0.000000032 0.000000420 13 6 0.000000450 0.000000502 0.000000115 14 6 -0.000000166 0.000001082 -0.000000036 15 6 -0.000000729 0.000001338 -0.000000352 16 6 -0.000000490 0.000000859 -0.000000368 17 6 -0.000000446 0.000000590 -0.000000348 18 6 -0.000000785 -0.000000026 -0.000000180 19 6 -0.000002239 -0.000002764 -0.000001092 20 6 -0.000001172 -0.000000616 -0.000000575 21 6 -0.000001165 -0.000000861 -0.000000682 22 6 -0.000001406 -0.000001570 -0.000000689 23 6 -0.000001841 -0.000002004 -0.000000917 24 6 -0.000001783 -0.000001902 -0.000000812 25 6 -0.000001456 -0.000001202 -0.000000537 26 6 0.000000596 0.000000778 0.000000221 27 6 0.000000379 0.000000419 0.000000108 28 6 0.000000551 0.000000643 0.000000442 29 6 0.000001094 0.000001308 0.000000468 30 6 0.000001317 0.000001644 0.000000597 31 6 0.000001014 0.000001337 0.000000581 32 1 0.000002040 -0.000001837 0.000000951 33 1 0.000002368 0.000000482 0.000001126 34 1 -0.000000349 -0.000000305 -0.000000140 35 1 0.000000246 0.000001637 0.000000099 36 1 -0.000000677 0.000000740 -0.000000314 37 1 -0.000000949 -0.000000456 -0.000000441 38 1 -0.000001522 -0.000001694 -0.000000723 39 1 -0.000002018 -0.000002264 -0.000000900 40 1 -0.000001403 -0.000001050 -0.000000669 41 1 -0.000000034 -0.000000055 -0.000000038 42 1 0.000001257 0.000001497 0.000000577 43 1 0.000001693 0.000002114 0.000000795 44 1 0.000001206 0.000000712 0.000000556 45 1 0.000000753 -0.000000086 0.000000377 46 1 -0.000001109 0.000000815 -0.000000528 47 1 -0.000001087 0.000001777 -0.000000509 48 1 -0.000000603 0.000001568 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000061 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-2.55D-11 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.19100431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.35618. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 -0.00000 0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 0.00000 1.89588 A20 1.89976 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 0.00000 0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.681800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092297 6.695096 2 9 0 -1.721944 11.017710 3.033572 3 9 0 2.311677 9.208274 -0.085588 4 8 0 1.182233 8.320713 4.471589 5 7 0 1.081381 11.279530 4.988727 6 7 0 2.355799 11.068388 5.374956 7 7 0 2.181690 13.006230 4.224082 8 7 0 -0.474764 7.323553 6.509810 9 7 0 3.565061 4.010545 12.040683 10 6 0 2.971521 12.130621 4.894056 11 6 0 0.999571 12.431910 4.301574 12 6 0 0.044969 10.310218 5.235653 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247083 7.079950 3.480821 16 6 0 -1.420929 7.886518 5.817138 17 6 0 -2.169441 7.369972 8.065340 18 6 0 -0.874236 7.027268 7.792967 19 6 0 2.814064 4.523579 11.322370 20 6 0 0.071304 6.388395 8.713538 21 6 0 -0.192559 6.308600 10.084388 22 6 0 0.700489 5.696700 10.942108 23 6 0 1.887083 5.154650 10.438773 24 6 0 2.164383 5.234379 9.071832 25 6 0 1.261877 5.845953 8.221760 26 6 0 0.183829 9.635114 2.804464 27 6 0 1.217015 9.191704 1.985633 28 6 0 1.306608 9.651808 0.684945 29 6 0 0.400634 10.547854 0.149010 30 6 0 -0.631536 11.001405 0.958247 31 6 0 -0.717790 10.539230 2.255860 32 1 0 4.028144 12.282157 5.038551 33 1 0 0.071172 12.800428 3.897909 34 1 0 1.026353 7.880751 5.322889 35 1 0 -2.084115 8.960747 4.117926 36 1 0 -2.727432 7.222469 8.973526 37 1 0 -1.096412 6.741419 10.489467 38 1 0 0.491428 5.641138 12.000460 39 1 0 3.081904 4.815696 8.684651 40 1 0 1.469412 5.902997 7.163669 41 1 0 1.944187 8.496021 2.372372 42 1 0 0.507746 10.883001 -0.871665 43 1 0 -1.364382 11.708313 0.598530 44 1 0 -0.909877 10.827896 5.198372 45 1 0 0.190827 9.913832 6.237837 46 1 0 -0.389461 6.452572 3.715213 47 1 0 -2.156672 6.498620 3.621131 48 1 0 -1.184055 7.378480 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778208 0.000000 5 N 5.378413 3.427800 5.617153 3.005362 0.000000 6 N 6.183116 4.702407 5.768840 3.121385 1.348293 7 N 7.488898 4.539811 5.745835 4.797316 2.185601 8 N 2.551584 5.223646 7.403763 2.809682 4.514979 9 N 9.329651 12.576996 13.252691 9.030316 10.427699 10 C 7.350856 5.169970 5.811399 4.230298 2.075077 11 C 6.306623 3.318800 5.600058 4.118763 1.344191 12 C 3.965635 2.910616 5.887941 2.415635 1.440378 13 C 3.993357 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753790 3.991426 5.469352 2.902188 5.033091 16 C 1.732902 4.200382 7.107852 2.962344 4.296551 17 C 1.712920 6.230965 9.481424 5.005264 5.942898 18 C 2.538949 6.268498 8.773737 4.115048 5.456183 19 C 8.173508 11.465308 12.342620 8.000894 9.421258 20 C 3.976222 7.543760 9.507661 4.791884 6.230384 21 C 4.690739 8.615611 10.867738 6.119001 7.231794 22 C 6.061743 9.834951 11.684911 6.998938 8.170423 23 C 6.750407 10.111259 11.286023 6.791764 8.238102 24 C 6.282666 9.220144 9.983581 5.626039 7.374856 25 C 4.970314 7.909966 9.023265 4.493836 6.325255 26 C 5.199209 2.365593 3.614185 2.346011 2.877622 27 C 6.351655 3.615239 2.342758 2.634352 3.660054 28 C 7.500376 4.068644 1.341868 4.015713 4.606815 29 C 7.731751 3.612035 2.345549 4.925012 4.941824 30 C 6.820819 2.344404 3.601030 4.776970 4.388190 31 C 5.519013 1.357241 4.053578 3.666246 3.354642 32 H 8.264883 6.219508 6.217058 4.910569 3.113062 33 H 6.230804 2.672157 5.813061 4.650958 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120247 10.554790 6.062925 6.844372 37 H 4.413351 8.617907 11.381223 6.625802 7.456231 38 H 6.757349 10.686984 12.732255 8.021299 9.016868 39 H 7.105371 9.668331 9.838957 5.800327 7.709935 40 H 4.910264 7.307718 8.011616 3.629755 5.812749 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901736 43 H 7.252864 2.556210 4.497958 5.741225 5.043753 44 H 3.699616 2.319879 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706827 2.576926 2.053897 46 H 4.227866 4.804231 5.416283 2.555833 5.204301 47 H 3.541565 4.577814 6.406881 3.897639 5.934005 48 H 4.647245 3.726994 4.682563 3.260519 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676385 0.000000 9 N 9.783015 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833383 0.000000 11 C 2.202429 1.316532 5.757193 11.721558 2.080961 12 C 2.436013 3.585712 3.288429 9.918940 3.463417 13 C 3.210065 4.413989 2.959540 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698784 6.886924 3.135378 10.288305 6.730760 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433835 8.090427 2.300817 7.744264 7.690924 18 C 5.710564 7.604183 1.376174 6.844785 7.016961 19 C 8.855296 11.078852 6.466605 1.158954 9.960678 20 C 6.186063 8.270713 2.455428 5.378699 7.481501 21 C 7.164388 9.210782 3.726577 4.819529 8.417059 22 C 7.911274 10.037682 4.865505 3.500823 9.117667 23 C 7.799631 10.017809 5.071412 2.586639 8.976863 24 C 6.909356 9.159839 4.230096 3.503390 8.103298 25 C 6.047709 8.252094 2.851315 4.822609 7.313928 26 C 3.657752 4.167875 4.416633 11.330325 4.285461 27 C 4.038104 4.526794 5.178830 11.552565 4.491598 28 C 5.010359 4.954130 6.520974 12.879334 5.160723 29 C 5.603939 5.081533 7.184860 13.934199 5.624062 30 C 5.332539 4.753866 6.661158 13.758777 5.454149 31 C 4.410863 4.285670 5.338139 12.518359 4.806622 32 H 2.093596 2.144069 6.857735 10.847298 1.077169 33 H 3.225082 2.145468 6.092309 12.480949 3.138945 34 H 3.454151 5.367747 1.993140 8.157959 4.693502 35 H 5.072978 5.879991 3.315347 10.917315 6.017469 36 H 7.319838 8.950340 3.339854 7.701907 8.556289 37 H 7.536487 9.447161 4.069766 5.620790 8.769276 38 H 8.765171 10.843137 5.823340 3.479608 9.938069 39 H 7.111783 9.369733 4.865097 3.484919 8.239473 40 H 5.537728 7.720390 2.495061 5.635458 6.796380 41 H 3.975174 4.881314 4.934004 10.780676 4.541434 42 H 6.516897 5.768607 8.253555 14.943446 6.392987 43 H 6.087979 5.234868 7.413553 14.645064 6.118001 44 H 3.279277 3.905403 3.766910 10.645120 4.105478 45 H 2.600896 4.193050 2.688220 8.939087 3.801599 46 H 5.621117 7.058343 2.928423 9.534946 6.702694 47 H 6.657407 7.844356 3.442934 10.479390 7.722573 48 H 5.897779 6.796857 4.135519 11.231570 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549211 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059163 4.642821 4.775072 3.904005 4.685367 18 C 6.701576 4.261755 4.243120 3.657464 4.328555 19 C 10.729663 8.843145 8.893759 8.885359 9.193359 20 C 7.539972 5.241858 5.256240 4.914149 5.440379 21 C 8.506294 6.291232 6.504426 6.129370 6.731575 22 C 9.463043 7.367353 7.566672 7.320518 7.834361 23 C 9.560931 7.552863 7.595342 7.511086 7.870380 24 C 8.713014 6.706142 6.560947 6.562504 6.804678 25 C 7.668865 5.507029 5.307291 5.204427 5.504011 26 C 3.275490 2.527000 1.516899 2.515761 3.005634 27 C 3.988709 3.631446 2.524607 3.556885 3.573077 28 C 4.572007 4.768037 3.792937 4.697691 4.577414 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126399 6.639663 7.570833 33 H 1.077347 2.826904 3.682254 4.707017 5.885204 34 H 4.664423 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928175 5.584989 5.825537 4.937371 5.690479 37 H 8.663997 6.453033 6.799799 6.301034 7.018435 38 H 10.278406 8.231783 8.528942 8.252395 8.813447 39 H 9.030736 7.162984 6.898047 7.032281 7.137704 40 H 7.144161 5.016960 4.583663 4.572014 4.725244 41 H 4.483898 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151551 5.412470 6.114834 6.040427 43 H 4.452460 5.044190 4.676144 5.091804 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166499 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520992 4.935162 3.752754 2.447905 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192379 5.727611 10.276218 6.743219 27 C 4.831427 7.193721 6.540890 10.560143 7.378069 28 C 6.074134 8.471122 7.884685 11.904871 8.754093 29 C 6.521386 8.909124 8.511750 12.921320 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050878 31 C 4.495997 6.775068 6.558804 11.439566 7.717105 32 H 7.044163 8.467648 7.696362 10.057629 7.993657 33 H 5.482364 7.202616 7.028132 11.452175 8.019006 34 H 2.496699 4.242055 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724493 2.720696 4.572129 2.154555 38 H 6.850716 5.055122 4.635665 2.665218 3.396874 39 H 6.158579 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854062 7.113354 6.283597 9.830536 6.939753 42 H 7.578838 9.968889 9.583966 13.944743 10.595664 43 H 6.468630 8.673094 8.597229 13.567629 9.808979 44 H 3.048893 4.665109 4.601952 9.545445 5.747024 45 H 2.623881 3.921971 3.447469 7.860577 4.309535 46 H 2.745582 4.788899 4.146488 8.476581 5.019928 47 H 2.700005 4.528842 4.396399 9.376465 5.559554 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012781 9.055346 9.014339 7.910055 6.698285 27 C 8.711431 9.628099 9.391612 8.171423 7.077100 28 C 10.088314 11.009979 10.756326 9.517843 8.443347 29 C 10.818266 11.837000 11.712190 10.533783 9.381839 30 C 10.271396 11.383833 11.419648 10.339537 9.106169 31 C 8.914031 10.045522 10.136032 9.105265 7.844610 32 H 8.885842 9.449525 9.194994 8.331395 7.694789 33 H 8.971394 10.023958 10.224400 9.401921 8.275155 34 H 5.160357 6.037540 5.860440 4.727894 3.549554 35 H 6.797833 8.060861 8.379135 7.515101 6.143212 36 H 2.914576 4.237207 5.264653 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296125 9.100734 8.731257 7.454500 6.457844 42 H 11.893304 12.903492 12.753141 11.555281 10.422617 43 H 10.977776 12.140543 12.261848 11.232135 9.968858 44 H 6.694157 7.868479 8.214044 7.466071 6.219096 45 H 5.285891 6.338306 6.570766 5.815818 4.650886 46 H 6.373845 7.347608 7.216198 6.058010 4.837755 47 H 6.757777 7.899566 8.039805 7.069651 5.768729 48 H 7.786299 8.873261 8.855655 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174624 5.174326 5.768828 6.330422 6.324699 33 H 3.350749 4.241774 4.665109 4.385986 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235580 8.262397 9.532876 9.935545 9.105923 37 H 8.310942 9.147187 10.505880 11.120033 10.450251 38 H 10.030593 10.650341 12.032908 12.827352 12.325744 39 H 8.136475 8.216088 9.514985 10.625630 10.571185 40 H 5.880824 6.139329 7.486919 8.480709 8.301506 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359569 3.615945 4.721682 5.487567 5.324598 47 H 3.997810 4.616202 5.527936 5.915381 5.449042 48 H 2.664454 3.042318 3.799659 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335163 5.210197 0.000000 35 H 2.797453 7.017053 4.408721 3.506186 0.000000 36 H 7.756713 9.312480 8.044109 5.277442 5.197337 37 H 9.075186 9.309851 9.029035 5.700679 6.818908 38 H 10.973183 10.250838 10.820507 7.063425 8.932389 39 H 9.408819 8.362862 9.784342 4.992124 8.045134 40 H 7.096838 7.194228 7.758532 2.737935 5.590522 41 H 3.357738 5.078013 4.935926 3.150639 4.414765 42 H 3.376615 7.020078 5.159065 6.903257 5.942123 43 H 2.128750 7.008738 3.760243 6.533407 4.522531 44 H 2.962870 5.150192 2.558230 3.528478 2.456103 45 H 4.131931 4.666074 3.717797 2.380893 3.252347 46 H 4.351815 7.433069 6.367169 2.574655 3.053682 47 H 4.501208 8.585472 6.689744 3.864960 2.512795 48 H 3.200028 7.614896 5.754169 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278094 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843704 10.146967 7.394867 5.468612 42 H 10.990617 12.198416 13.898525 11.608689 9.502202 43 H 9.597982 11.071245 13.048320 11.517942 9.210490 44 H 5.527603 6.688032 8.668017 8.014675 5.811888 45 H 4.821169 5.458713 7.180118 6.351080 4.310307 46 H 5.805920 6.817165 8.371363 6.278937 3.955918 47 H 5.431193 6.953930 8.829545 7.477576 5.104197 48 H 6.719104 8.079159 9.864361 7.988282 5.618661 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380062 6.439964 6.187649 4.649092 4.322117 47 H 4.729276 6.819614 6.074927 4.773344 4.901182 48 H 3.322475 5.107262 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676419450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278133191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000012 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2409 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2324 102. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000237 0.000001415 -0.000000071 2 9 0.000001317 0.000001695 0.000000630 3 9 0.000000383 0.000000328 0.000000165 4 8 -0.000000118 -0.000000223 -0.000000056 5 7 0.000001445 -0.000000375 0.000000739 6 7 0.000001265 -0.000001004 0.000000582 7 7 0.000002534 -0.000000646 0.000001157 8 7 -0.000000632 0.000000243 -0.000000354 9 7 -0.000002457 -0.000003313 -0.000001178 10 6 0.000001905 -0.000001209 0.000000864 11 6 0.000002083 -0.000000137 0.000001013 12 6 0.000000967 0.000000225 0.000000453 13 6 0.000000325 0.000000472 0.000000157 14 6 -0.000000130 0.000001086 -0.000000073 15 6 -0.000000740 0.000001364 -0.000000350 16 6 -0.000000225 0.000000791 -0.000000106 17 6 -0.000000724 0.000000655 -0.000000284 18 6 -0.000000801 0.000000105 -0.000000459 19 6 -0.000001985 -0.000002881 -0.000000860 20 6 -0.000001117 -0.000000710 -0.000000490 21 6 -0.000001182 -0.000000837 -0.000000530 22 6 -0.000001568 -0.000001554 -0.000000698 23 6 -0.000001835 -0.000002040 -0.000000836 24 6 -0.000001713 -0.000001858 -0.000000868 25 6 -0.000001466 -0.000001193 -0.000000731 26 6 0.000000559 0.000000747 0.000000316 27 6 0.000000371 0.000000395 0.000000165 28 6 0.000000577 0.000000700 0.000000278 29 6 0.000001080 0.000001290 0.000000503 30 6 0.000001337 0.000001626 0.000000610 31 6 0.000001090 0.000001354 0.000000493 32 1 0.000001970 -0.000001851 0.000000939 33 1 0.000002219 0.000000549 0.000001037 34 1 -0.000000339 -0.000000333 -0.000000157 35 1 0.000000220 0.000001617 0.000000095 36 1 -0.000000693 0.000000730 -0.000000341 37 1 -0.000000947 -0.000000504 -0.000000454 38 1 -0.000001537 -0.000001732 -0.000000709 39 1 -0.000001938 -0.000002262 -0.000000923 40 1 -0.000001385 -0.000001009 -0.000000648 41 1 0.000000000 -0.000000093 -0.000000004 42 1 0.000001256 0.000001485 0.000000598 43 1 0.000001695 0.000002114 0.000000795 44 1 0.000001206 0.000000731 0.000000570 45 1 0.000000739 -0.000000107 0.000000341 46 1 -0.000001097 0.000000817 -0.000000513 47 1 -0.000001076 0.000001777 -0.000000513 48 1 -0.000000601 0.000001561 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 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= -1.09D-11 DEPred=-1.68D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 4.40D-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 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.07478993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24597 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20818 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13446 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20418 0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 0.00000 0.00000 -0.00000 -0.00000 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 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D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.927012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900734 8.092278 6.695091 2 9 0 -1.721941 11.017717 3.033575 3 9 0 2.311668 9.208266 -0.085592 4 8 0 1.182230 8.320711 4.471587 5 7 0 1.081390 11.279526 4.988727 6 7 0 2.355806 11.068378 5.374956 7 7 0 2.181707 13.006220 4.224081 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565068 4.010563 12.040688 10 6 0 2.971533 12.130608 4.894055 11 6 0 0.999585 12.431906 4.301573 12 6 0 0.044973 10.310219 5.235654 13 6 0 0.064274 9.133272 4.230943 14 6 0 -1.252585 8.310145 4.388833 15 6 0 -1.247092 7.079956 3.480820 16 6 0 -1.420931 7.886519 5.817139 17 6 0 -2.169449 7.369953 8.065334 18 6 0 -0.874239 7.027264 7.792966 19 6 0 2.814070 4.523593 11.322374 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192569 6.308584 10.084386 22 6 0 0.700481 5.696688 10.942106 23 6 0 1.887086 5.154659 10.438776 24 6 0 2.164396 5.234405 9.071838 25 6 0 1.261887 5.845974 8.221764 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217010 9.191701 1.985631 28 6 0 1.306601 9.651804 0.684943 29 6 0 0.400630 10.547853 0.149010 30 6 0 -0.631537 11.001408 0.958249 31 6 0 -0.717790 10.539234 2.255862 32 1 0 4.028157 12.282139 5.038550 33 1 0 0.071187 12.800428 3.897907 34 1 0 1.026352 7.880752 5.322889 35 1 0 -2.084117 8.960754 4.117931 36 1 0 -2.727443 7.222439 8.973517 37 1 0 -1.096431 6.741387 10.489462 38 1 0 0.491412 5.641114 12.000457 39 1 0 3.081925 4.815738 8.684659 40 1 0 1.469429 5.903030 7.163675 41 1 0 1.944180 8.496015 2.372369 42 1 0 0.507740 10.883000 -0.871666 43 1 0 -1.364381 11.708318 0.598533 44 1 0 -0.909871 10.827901 5.198373 45 1 0 0.190830 9.913833 6.237838 46 1 0 -0.389469 6.452576 3.715207 47 1 0 -2.156681 6.498628 3.621132 48 1 0 -1.184068 7.378489 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832643 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654755 4.216151 4.778207 0.000000 5 N 5.378433 3.427802 5.617153 3.005361 0.000000 6 N 6.183133 4.702409 5.768842 3.121383 1.348293 7 N 7.488920 4.539815 5.745835 4.797313 2.185601 8 N 2.551584 5.223645 7.403761 2.809680 4.514973 9 N 9.329651 12.576993 13.252690 9.030315 10.427686 10 C 7.350875 5.169973 5.811402 4.230296 2.075077 11 C 6.306646 3.318803 5.600056 4.118761 1.344191 12 C 3.965654 2.910616 5.887942 2.415635 1.440378 13 C 3.993365 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753780 3.991424 5.469348 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296554 17 C 1.712920 6.230974 9.481424 5.005268 5.942914 18 C 2.538949 6.268501 8.773736 4.115049 5.456187 19 C 8.173508 11.465305 12.342619 8.000893 9.421247 20 C 3.976222 7.543760 9.507660 4.791884 6.230382 21 C 4.690739 8.615616 10.867742 6.119006 7.231803 22 C 6.061743 9.834955 11.684915 6.998943 8.170428 23 C 6.750407 10.111257 11.286023 6.791763 8.238093 24 C 6.282666 9.220137 9.983576 5.626032 7.374835 25 C 4.970314 7.909959 9.023259 4.493829 6.325235 26 C 5.199215 2.365593 3.614185 2.346011 2.877622 27 C 6.351658 3.615239 2.342758 2.634352 3.660054 28 C 7.500378 4.068644 1.341868 4.015713 4.606816 29 C 7.731755 3.612035 2.345549 4.925011 4.941826 30 C 6.820825 2.344404 3.601030 4.776969 4.388191 31 C 5.519021 1.357241 4.053578 3.666246 3.354643 32 H 8.264901 6.219511 6.217062 4.910566 3.113062 33 H 6.230829 2.672160 5.813058 4.650956 2.126861 34 H 4.165295 4.757585 5.715417 0.970864 3.415605 35 H 2.839519 2.353315 6.087182 3.347200 4.019381 36 H 2.444969 7.120257 10.554790 6.062929 6.844393 37 H 4.413351 8.617917 11.381230 6.625811 7.456252 38 H 6.757349 10.686990 12.732261 8.021306 9.016880 39 H 7.105371 9.668320 9.838948 5.800315 7.709904 40 H 4.910264 7.307707 8.011606 3.629738 5.812717 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901738 43 H 7.252872 2.556210 4.497958 5.741225 5.043755 44 H 3.699640 2.319878 6.397016 3.345311 2.052568 45 H 3.617307 3.891600 6.706828 2.576927 2.053897 46 H 4.227857 4.804228 5.416276 2.555832 5.204299 47 H 3.541548 4.577815 6.406877 3.897638 5.934004 48 H 4.647236 3.726990 4.682561 3.260522 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676379 0.000000 9 N 9.782998 11.997286 7.608336 0.000000 10 C 1.318605 1.356241 6.131504 10.833364 0.000000 11 C 2.202429 1.316532 5.757188 11.721545 2.080961 12 C 2.436013 3.585712 3.288425 9.918933 3.463417 13 C 3.210065 4.413989 2.959538 9.974459 4.227990 14 C 4.647663 5.820192 2.465138 10.012346 5.717899 15 C 5.698783 6.886923 3.135384 10.288314 6.730759 16 C 4.958175 6.459735 1.300751 8.866555 6.177226 17 C 6.433849 8.090445 2.300817 7.744264 7.690939 18 C 5.710566 7.604187 1.376174 6.844785 7.016963 19 C 8.855281 11.078836 6.466606 1.158954 9.960660 20 C 6.186059 8.270710 2.455429 5.378700 7.481497 21 C 7.164397 9.210792 3.726578 4.819529 8.417068 22 C 7.911278 10.037687 4.865505 3.500823 9.117671 23 C 7.799618 10.017796 5.071412 2.586639 8.976849 24 C 6.909328 9.159812 4.230095 3.503391 8.103268 25 C 6.047684 8.252071 2.851315 4.822609 7.313902 26 C 3.657753 4.167875 4.416631 11.330323 4.285462 27 C 4.038105 4.526793 5.178829 11.552564 4.491599 28 C 5.010362 4.954131 6.520973 12.879333 5.160726 29 C 5.603942 5.081536 7.184858 13.934197 5.624066 30 C 5.332542 4.753870 6.661156 13.758775 5.454153 31 C 4.410865 4.285673 5.338138 12.518356 4.806625 32 H 2.093596 2.144069 6.857727 10.847274 1.077169 33 H 3.225081 2.145468 6.092306 12.480937 3.138945 34 H 3.454145 5.367742 1.993138 8.157958 4.693496 35 H 5.072978 5.879993 3.315346 10.917315 6.017470 36 H 7.319857 8.950364 3.339854 7.701908 8.556311 37 H 7.536509 9.447186 4.069767 5.620790 8.769299 38 H 8.765182 10.843150 5.823340 3.479609 9.938082 39 H 7.111743 9.369693 4.865097 3.484920 8.239428 40 H 5.537689 7.720354 2.495061 5.635458 6.796338 41 H 3.975174 4.881312 4.934003 10.780675 4.541434 42 H 6.516900 5.768610 8.253554 14.943444 6.392992 43 H 6.087983 5.234873 7.413552 14.645061 6.118006 44 H 3.279277 3.905403 3.766908 10.645114 4.105479 45 H 2.600896 4.193050 2.688215 8.939080 3.801599 46 H 5.621114 7.058339 2.928431 9.534959 6.702691 47 H 6.657406 7.844356 3.442940 10.479399 7.722572 48 H 5.897779 6.796856 4.135524 11.231580 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891595 2.505243 1.499285 2.477731 17 C 7.059181 4.642836 4.775077 3.904005 4.685361 18 C 6.701581 4.261759 4.243122 3.657464 4.328556 19 C 10.729651 8.843139 8.893756 8.885361 9.193367 20 C 7.539971 5.241858 5.256240 4.914150 5.440382 21 C 8.506305 6.291241 6.504431 6.129372 6.731576 22 C 9.463049 7.367358 7.566675 7.320520 7.834364 23 C 9.560922 7.552858 7.595340 7.511087 7.870387 24 C 8.712992 6.706128 6.560940 6.562504 6.804689 25 C 7.668846 5.507016 5.307283 5.204428 5.504020 26 C 3.275490 2.527000 1.516899 2.515761 3.005632 27 C 3.988708 3.631446 2.524607 3.556884 3.573074 28 C 4.572006 4.768037 3.792937 4.697690 4.577410 29 C 4.599150 5.104597 4.333169 5.071150 5.083528 30 C 3.985562 4.385385 3.832051 4.404261 4.703197 31 C 3.273609 3.084382 2.547410 3.131200 3.707733 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682253 4.707018 5.885203 34 H 4.664419 2.621645 1.920090 2.500078 3.033651 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928198 5.585007 5.825544 4.937371 5.690471 37 H 8.664020 6.453051 6.799809 6.301036 7.018432 38 H 10.278419 8.231793 8.528948 8.252397 8.813448 39 H 9.030703 7.162963 6.898036 7.032281 7.137718 40 H 7.144130 5.016937 4.583649 4.572014 4.725258 41 H 4.483896 3.885450 2.719273 3.784176 3.663074 42 H 5.422492 6.151551 5.412470 6.114833 6.040423 43 H 4.452462 5.044190 4.676144 5.091803 5.453721 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018464 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276216 6.743219 27 C 4.831427 7.193724 6.540890 10.560142 7.378069 28 C 6.074133 8.471124 7.884685 11.904870 8.754093 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825332 8.127934 7.909873 12.698401 9.050878 31 C 4.495998 6.775074 6.558805 11.439563 7.717105 32 H 7.044164 8.467663 7.696363 10.057608 7.993651 33 H 5.482368 7.202635 7.028138 11.452166 8.019006 34 H 2.496700 4.242059 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724492 2.720696 4.572130 2.154555 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113355 6.283597 9.830536 6.939752 42 H 7.578837 9.968892 9.583966 13.944741 10.595664 43 H 6.468631 8.673100 8.597230 13.567627 9.808980 44 H 3.048898 4.665127 4.601959 9.545440 5.747026 45 H 2.623883 3.921988 3.447474 7.860571 4.309535 46 H 2.745582 4.788895 4.146490 8.476593 5.019935 47 H 2.700003 4.528830 4.396397 9.376473 5.559556 48 H 3.427346 5.714991 5.377459 10.154025 6.477999 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055350 9.014338 7.910049 6.698279 27 C 8.711435 9.628103 9.391612 8.171417 7.077094 28 C 10.088318 11.009983 10.756325 9.517837 8.443341 29 C 10.818271 11.837003 11.712189 10.533777 9.381833 30 C 10.271401 11.383837 11.419647 10.339531 9.106164 31 C 8.914036 10.045526 10.136030 9.105259 7.844603 32 H 8.885851 9.449528 9.194977 8.331361 7.694760 33 H 8.971405 10.023964 10.224394 9.401903 8.275139 34 H 5.160362 6.037544 5.860439 4.727887 3.549546 35 H 6.797834 8.060861 8.379135 7.515100 6.143212 36 H 2.914575 4.237207 5.264654 5.281291 4.286554 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296129 9.100737 8.731257 7.454494 6.457838 42 H 11.893308 12.903495 12.753140 11.555276 10.422612 43 H 10.977781 12.140546 12.261846 11.232129 9.968853 44 H 6.694167 7.868485 8.214041 7.466060 6.219086 45 H 5.285901 6.338312 6.570761 5.815803 4.650871 46 H 6.373848 7.347614 7.216209 6.058025 4.837768 47 H 6.757773 7.899566 8.039812 7.069664 5.768742 48 H 7.786301 8.873265 8.855663 7.735918 6.465837 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174328 5.768831 6.330427 6.324704 33 H 3.350747 4.241771 4.665106 4.385984 3.517369 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235586 8.262400 9.532879 9.935549 9.105929 37 H 8.310951 9.147195 10.505888 11.120041 10.450260 38 H 10.030600 10.650347 12.032914 12.827358 12.325751 39 H 8.136465 8.216078 9.514976 10.625620 10.571175 40 H 5.880812 6.139317 7.486908 8.480698 8.301496 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042317 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335156 5.210194 0.000000 35 H 2.797454 7.017053 4.408723 3.506186 0.000000 36 H 7.756721 9.312500 8.044134 5.277446 5.197338 37 H 9.075196 9.309875 9.029058 5.700687 6.818909 38 H 10.973189 10.250850 10.820521 7.063431 8.932389 39 H 9.408808 8.362811 9.784314 4.992113 8.045133 40 H 7.096826 7.194183 7.758506 2.737918 5.590521 41 H 3.357738 5.078013 4.935923 3.150639 4.414765 42 H 3.376615 7.020083 5.159064 6.903257 5.942123 43 H 2.128750 7.008744 3.760244 6.533407 4.522531 44 H 2.962869 5.150192 2.558231 3.528477 2.456104 45 H 4.131931 4.666074 3.717798 2.380891 3.252345 46 H 4.351810 7.433065 6.367166 2.574660 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512795 48 H 3.200024 7.614896 5.754167 3.670516 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843712 10.146973 7.394857 5.468599 42 H 10.990620 12.198424 13.898531 11.608679 9.502192 43 H 9.597989 11.071255 13.048326 11.517931 9.210480 44 H 5.527625 6.688051 8.668028 8.014658 5.811870 45 H 4.821188 5.458732 7.180129 6.351057 4.310281 46 H 5.805913 6.817165 8.371367 6.278955 3.955937 47 H 5.431178 6.953921 8.829542 7.477594 5.104216 48 H 6.719096 8.079157 9.864363 7.988296 5.618674 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182253 6.118874 1.768489 0.000000 46 H 3.380056 6.439956 6.187644 4.649093 4.322118 47 H 4.729273 6.819611 6.074925 4.773346 4.901182 48 H 3.322475 5.107257 4.707017 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674408473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276122277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000002 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3331 2864. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000173 0.000001420 -0.000000120 2 9 0.000001336 0.000001689 0.000000607 3 9 0.000000373 0.000000344 0.000000176 4 8 -0.000000106 -0.000000188 -0.000000042 5 7 0.000001462 -0.000000195 0.000000621 6 7 0.000001452 -0.000001109 0.000000695 7 7 0.000002269 -0.000000747 0.000001104 8 7 -0.000000618 0.000000114 -0.000000273 9 7 -0.000002390 -0.000003362 -0.000001113 10 6 0.000001909 -0.000001242 0.000000918 11 6 0.000002053 0.000000044 0.000000966 12 6 0.000000937 0.000000164 0.000000421 13 6 0.000000354 0.000000446 0.000000147 14 6 -0.000000123 0.000001127 -0.000000040 15 6 -0.000000777 0.000001314 -0.000000360 16 6 -0.000000477 0.000000874 -0.000000263 17 6 -0.000000558 0.000000683 -0.000000316 18 6 -0.000000811 0.000000007 -0.000000238 19 6 -0.000002011 -0.000002865 -0.000000881 20 6 -0.000001144 -0.000000652 -0.000000538 21 6 -0.000001194 -0.000000843 -0.000000657 22 6 -0.000001610 -0.000001491 -0.000000656 23 6 -0.000001828 -0.000002038 -0.000000892 24 6 -0.000001751 -0.000001878 -0.000000968 25 6 -0.000001476 -0.000001167 -0.000000638 26 6 0.000000604 0.000000757 0.000000247 27 6 0.000000359 0.000000410 0.000000162 28 6 0.000000616 0.000000660 0.000000300 29 6 0.000001082 0.000001296 0.000000502 30 6 0.000001307 0.000001638 0.000000622 31 6 0.000001056 0.000001356 0.000000520 32 1 0.000001999 -0.000001860 0.000000952 33 1 0.000002301 0.000000512 0.000001090 34 1 -0.000000342 -0.000000328 -0.000000156 35 1 0.000000243 0.000001603 0.000000114 36 1 -0.000000675 0.000000756 -0.000000330 37 1 -0.000000928 -0.000000480 -0.000000437 38 1 -0.000001518 -0.000001709 -0.000000678 39 1 -0.000001955 -0.000002295 -0.000000913 40 1 -0.000001392 -0.000001051 -0.000000652 41 1 -0.000000014 -0.000000073 -0.000000004 42 1 0.000001263 0.000001493 0.000000581 43 1 0.000001691 0.000002114 0.000000792 44 1 0.000001222 0.000000714 0.000000570 45 1 0.000000738 -0.000000116 0.000000373 46 1 -0.000001096 0.000000811 -0.000000521 47 1 -0.000001065 0.000001787 -0.000000514 48 1 -0.000000595 0.000001555 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003362 RMS 0.000001114 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 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.91D-11 DEPred=-2.93D-12 R=-6.53D+00 Trust test=-6.53D+00 RLast= 4.02D-05 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 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.39197234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -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 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.268350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900716 8.092308 6.695097 2 9 0 -1.721950 11.017698 3.033568 3 9 0 2.311694 9.208293 -0.085581 4 8 0 1.182239 8.320718 4.471592 5 7 0 1.081368 11.279537 4.988729 6 7 0 2.355787 11.068402 5.374956 7 7 0 2.181664 13.006245 4.224086 8 7 0 -0.474761 7.323545 6.509806 9 7 0 3.565050 4.010522 12.040681 10 6 0 2.971501 12.130640 4.894058 11 6 0 0.999548 12.431917 4.301579 12 6 0 0.044962 10.310217 5.235653 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252576 8.310132 4.388827 15 6 0 -1.247067 7.079940 3.480820 16 6 0 -1.420925 7.886513 5.817134 17 6 0 -2.169433 7.369984 8.065342 18 6 0 -0.874232 7.027270 7.792966 19 6 0 2.814056 4.523560 11.322368 20 6 0 0.071306 6.388393 8.713537 21 6 0 -0.192532 6.308648 10.084395 22 6 0 0.700512 5.696743 10.942114 23 6 0 1.887078 5.154637 10.438771 24 6 0 2.164354 5.234317 9.071822 25 6 0 1.261852 5.845897 8.221750 26 6 0 0.183833 9.635115 2.804465 27 6 0 1.217025 9.191713 1.985636 28 6 0 1.306618 9.651819 0.684950 29 6 0 0.400640 10.547860 0.149013 30 6 0 -0.631536 11.001403 0.958246 31 6 0 -0.717791 10.539226 2.255859 32 1 0 4.028123 12.282183 5.038551 33 1 0 0.071146 12.800430 3.897915 34 1 0 1.026359 7.880754 5.322890 35 1 0 -2.084112 8.960734 4.117918 36 1 0 -2.727421 7.222486 8.973530 37 1 0 -1.096361 6.741513 10.489478 38 1 0 0.491471 5.641220 12.000473 39 1 0 3.081853 4.815592 8.684635 40 1 0 1.469366 5.902905 7.163653 41 1 0 1.944200 8.496035 2.372377 42 1 0 0.507753 10.883009 -0.871662 43 1 0 -1.364385 11.708306 0.598528 44 1 0 -0.909888 10.827888 5.198371 45 1 0 0.190822 9.913832 6.237838 46 1 0 -0.389445 6.452565 3.715219 47 1 0 -2.156655 6.498609 3.621123 48 1 0 -1.184031 7.378469 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832617 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654747 4.216151 4.778208 0.000000 5 N 5.378393 3.427799 5.617149 3.005364 0.000000 6 N 6.183100 4.702404 5.768830 3.121385 1.348293 7 N 7.488876 4.539809 5.745831 4.797320 2.185601 8 N 2.551585 5.223646 7.403765 2.809684 4.514985 9 N 9.329650 12.577002 13.252696 9.030321 10.427717 10 C 7.350837 5.169966 5.811390 4.230301 2.075077 11 C 6.306600 3.318799 5.600058 4.118767 1.344191 12 C 3.965617 2.910617 5.887940 2.415635 1.440378 13 C 3.993350 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753801 3.991426 5.469358 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296549 17 C 1.712920 6.230955 9.481424 5.005261 5.942883 18 C 2.538949 6.268493 8.773738 4.115046 5.456179 19 C 8.173507 11.465312 12.342624 8.000898 9.421275 20 C 3.976222 7.543758 9.507662 4.791884 6.230386 21 C 4.690740 8.615592 10.867727 6.118985 7.231761 22 C 6.061743 9.834938 11.684902 6.998926 8.170401 23 C 6.750406 10.111261 11.286027 6.791767 8.238115 24 C 6.282664 9.220161 9.983597 5.626059 7.374903 25 C 4.970312 7.909983 9.023282 4.493859 6.325302 26 C 5.199203 2.365593 3.614185 2.346011 2.877621 27 C 6.351653 3.615239 2.342758 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606812 29 C 7.731747 3.612035 2.345549 4.925012 4.941821 30 C 6.820811 2.344404 3.601030 4.776970 4.388187 31 C 5.519004 1.357241 4.053578 3.666246 3.354640 32 H 8.264866 6.219504 6.217046 4.910571 3.113061 33 H 6.230779 2.672157 5.813066 4.650962 2.126861 34 H 4.165288 4.757585 5.715418 0.970864 3.415614 35 H 2.839517 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120236 10.554790 6.062921 6.844354 37 H 4.413351 8.617872 11.381199 6.625772 7.456165 38 H 6.757350 10.686961 12.732239 8.021279 9.016826 39 H 7.105368 9.668361 9.838986 5.800360 7.710010 40 H 4.910259 7.307750 8.011648 3.629802 5.812832 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901732 43 H 7.252855 2.556210 4.497958 5.741225 5.043750 44 H 3.699592 2.319880 6.397016 3.345311 2.052568 45 H 3.617270 3.891602 6.706825 2.576925 2.053897 46 H 4.227873 4.804233 5.416296 2.555834 5.204304 47 H 3.541584 4.577811 6.406885 3.897639 5.934005 48 H 4.647256 3.726996 4.682565 3.260513 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829476 6.676391 0.000000 9 N 9.783040 11.997331 7.608336 0.000000 10 C 1.318605 1.356241 6.131520 10.833413 0.000000 11 C 2.202429 1.316532 5.757198 11.721579 2.080961 12 C 2.436013 3.585712 3.288433 9.918951 3.463417 13 C 3.210064 4.413990 2.959542 9.974466 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886925 3.135372 10.288296 6.730760 16 C 4.958174 6.459729 1.300751 8.866555 6.177224 17 C 6.433823 8.090409 2.300817 7.744263 7.690910 18 C 5.710564 7.604179 1.376174 6.844784 7.016959 19 C 8.855319 11.078875 6.466605 1.158954 9.960704 20 C 6.186070 8.270716 2.455428 5.378699 7.481508 21 C 7.164356 9.210745 3.726574 4.819530 8.417024 22 C 7.911252 10.037656 4.865502 3.500824 9.117643 23 C 7.799649 10.017826 5.071412 2.586640 8.976884 24 C 6.909415 9.159897 4.230098 3.503391 8.103362 25 C 6.047767 8.252148 2.851319 4.822609 7.313989 26 C 3.657748 4.167874 4.416634 11.330330 4.285457 27 C 4.038097 4.526792 5.178832 11.552571 4.491592 28 C 5.010351 4.954126 6.520976 12.879339 5.160715 29 C 5.603931 5.081528 7.184861 13.934204 5.624053 30 C 5.332533 4.753861 6.661158 13.758783 5.454142 31 C 4.410858 4.285667 5.338140 12.518365 4.806617 32 H 2.093596 2.144069 6.857744 10.847333 1.077169 33 H 3.225082 2.145468 6.092311 12.480965 3.138945 34 H 3.454155 5.367752 1.993142 8.157963 4.693507 35 H 5.072978 5.879990 3.315347 10.917317 6.017468 36 H 7.319823 8.950319 3.339854 7.701904 8.556272 37 H 7.536420 9.447087 4.069759 5.620791 8.769203 38 H 8.765127 10.843087 5.823336 3.479609 9.938021 39 H 7.111876 9.369826 4.865102 3.484919 8.239574 40 H 5.537828 7.720484 2.495069 5.635459 6.796482 41 H 3.975167 4.881313 4.934007 10.780681 4.541429 42 H 6.516888 5.768601 8.253556 14.943451 6.392977 43 H 6.087973 5.234862 7.413553 14.645070 6.117994 44 H 3.279277 3.905402 3.766911 10.645129 4.105478 45 H 2.600898 4.193050 2.688225 8.939098 3.801600 46 H 5.621118 7.058348 2.928413 9.534931 6.702698 47 H 6.657407 7.844355 3.442931 10.479382 7.722573 48 H 5.897773 6.796855 4.135513 11.231558 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549211 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477731 17 C 7.059144 4.642806 4.775066 3.904006 4.685374 18 C 6.701571 4.261749 4.243117 3.657463 4.328555 19 C 10.729680 8.843154 8.893763 8.885359 9.193350 20 C 7.539973 5.241858 5.256239 4.914149 5.440375 21 C 8.506259 6.291204 6.504409 6.129365 6.731578 22 C 9.463018 7.367333 7.566660 7.320514 7.834361 23 C 9.560944 7.552869 7.595345 7.511085 7.870372 24 C 8.713062 6.706174 6.560966 6.562506 6.804662 25 C 7.668912 5.507063 5.307311 5.204430 5.503995 26 C 3.275491 2.526999 1.516899 2.515762 3.005636 27 C 3.988710 3.631445 2.524608 3.556886 3.573081 28 C 4.572006 4.768036 3.792937 4.697692 4.577418 29 C 4.599149 5.104595 4.333169 5.071152 5.083536 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120547 4.448940 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682256 4.707017 5.885206 34 H 4.664428 2.621649 1.920091 2.500077 3.033643 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928153 5.584973 5.825531 4.937372 5.690487 37 H 8.663927 6.452979 6.799768 6.301024 7.018443 38 H 10.278360 8.231749 8.528922 8.252390 8.813451 39 H 9.030813 7.163036 6.898078 7.032286 7.137683 40 H 7.144243 5.017022 4.583703 4.572021 4.725218 41 H 4.483900 3.885449 2.719273 3.784179 3.663080 42 H 5.422490 6.151550 5.412470 6.114835 6.040432 43 H 4.452458 5.044189 4.676144 5.091803 5.453727 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841494 4.207091 46 H 6.166504 4.169162 2.767313 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812570 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427687 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192375 5.727609 10.276222 6.743219 27 C 4.831429 7.193720 6.540890 10.560148 7.378070 28 C 6.074135 8.471121 7.884685 11.904876 8.754094 29 C 6.521385 8.909121 8.511749 12.921325 9.526841 30 C 5.825329 8.127923 7.909869 12.698408 9.050877 31 C 4.495994 6.775061 6.558800 11.439570 7.717104 32 H 7.044163 8.467636 7.696362 10.057661 7.993665 33 H 5.482358 7.202595 7.028125 11.452189 8.019004 34 H 2.496699 4.242053 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776741 5.690561 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724499 2.720694 4.572131 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755210 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113355 6.283598 9.830541 6.939755 42 H 7.578838 9.968887 9.583965 13.944747 10.595664 43 H 6.468628 8.673087 8.597225 13.567634 9.808978 44 H 3.048887 4.665091 4.601944 9.545452 5.747021 45 H 2.623879 3.921956 3.447463 7.860588 4.309535 46 H 2.745580 4.788902 4.146483 8.476567 5.019919 47 H 2.700008 4.528856 4.396404 9.376458 5.559554 48 H 3.427346 5.715003 5.377457 10.154004 6.477989 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012766 9.055334 9.014342 7.910073 6.698304 27 C 8.711418 9.628089 9.391616 8.171441 7.077119 28 C 10.088301 11.009969 10.756329 9.517860 8.443365 29 C 10.818252 11.836989 11.712194 10.533800 9.381856 30 C 10.271380 11.383821 11.419651 10.339554 9.106187 31 C 8.914015 10.045510 10.136035 9.105283 7.844627 32 H 8.885808 9.449501 9.195018 8.331466 7.694855 33 H 8.971359 10.023932 10.224410 9.401962 8.275195 34 H 5.160343 6.037529 5.860443 4.727912 3.549576 35 H 6.797829 8.060858 8.379136 7.515106 6.143217 36 H 2.914581 4.237210 5.264650 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296113 9.100725 8.731261 7.454517 6.457863 42 H 11.893290 12.903481 12.753144 11.555298 10.422634 43 H 10.977760 12.140530 12.261850 11.232152 9.968875 44 H 6.694129 7.868458 8.214049 7.466098 6.219124 45 H 5.285860 6.338284 6.570774 5.815854 4.650925 46 H 6.373844 7.347604 7.216185 6.057988 4.837732 47 H 6.757791 7.899576 8.039799 7.069630 5.768708 48 H 7.786299 8.873258 8.855645 7.735891 6.465811 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174318 5.768817 6.330411 6.324690 33 H 3.350753 4.241778 4.665113 4.385989 3.517373 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032100 36 H 7.235575 8.262395 9.532875 9.935542 9.105917 37 H 8.310912 9.147161 10.505854 11.120005 10.450220 38 H 10.030574 10.650323 12.032890 12.827333 12.325724 39 H 8.136506 8.216119 9.515015 10.625660 10.571215 40 H 5.880860 6.139365 7.486952 8.480741 8.301539 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359576 3.615955 4.721694 5.487577 5.324606 47 H 3.997810 4.616204 5.527939 5.915382 5.449041 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771047 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335168 5.210201 0.000000 35 H 2.797451 7.017051 4.408719 3.506186 0.000000 36 H 7.756706 9.312464 8.044085 5.277438 5.197338 37 H 9.075154 9.309778 9.028967 5.700652 6.818898 38 H 10.973162 10.250788 10.820462 7.063408 8.932383 39 H 9.408849 8.362974 9.784410 4.992154 8.045141 40 H 7.096871 7.194337 7.758603 2.737983 5.590530 41 H 3.357738 5.078006 4.935931 3.150640 4.414766 42 H 3.376615 7.020065 5.159069 6.903257 5.942122 43 H 2.128750 7.008730 3.760244 6.533407 4.522528 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380894 3.252350 46 H 4.351821 7.433072 6.367174 2.574651 3.053682 47 H 4.501207 8.585471 6.689743 3.864959 2.512793 48 H 3.200030 7.614890 5.754172 3.670503 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843680 10.146951 7.394897 5.468649 42 H 10.990614 12.198388 13.898506 11.608719 9.502233 43 H 9.597974 11.071213 13.048298 11.517971 9.210521 44 H 5.527583 6.687978 8.667983 8.014720 5.811940 45 H 4.821151 5.458653 7.180081 6.351136 4.310377 46 H 5.805924 6.817170 8.371363 6.278908 3.955882 47 H 5.431210 6.953958 8.829563 7.477544 5.104157 48 H 6.719112 8.079163 9.864362 7.988260 5.618637 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380073 6.439975 6.187656 4.649092 4.322116 47 H 4.729280 6.819615 6.074925 4.773342 4.901183 48 H 3.322473 5.107266 4.707027 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392642 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677469013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279182714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000020 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2401 2193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2356. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3174 2644. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000363 0.000001391 -0.000000111 2 9 0.000001305 0.000001720 0.000000626 3 9 0.000000347 0.000000336 0.000000184 4 8 -0.000000089 -0.000000200 -0.000000071 5 7 0.000001476 -0.000000418 0.000000793 6 7 0.000001177 -0.000000989 0.000000562 7 7 0.000002534 -0.000000582 0.000001166 8 7 -0.000000674 0.000000166 -0.000000288 9 7 -0.000002445 -0.000003340 -0.000001161 10 6 0.000001911 -0.000001215 0.000000864 11 6 0.000002079 -0.000000204 0.000000977 12 6 0.000000989 0.000000322 0.000000486 13 6 0.000000246 0.000000403 0.000000156 14 6 -0.000000063 0.000001129 -0.000000080 15 6 -0.000000776 0.000001335 -0.000000375 16 6 -0.000000165 0.000000807 0.000000013 17 6 -0.000000625 0.000000665 -0.000000286 18 6 -0.000000732 0.000000138 -0.000000561 19 6 -0.000002130 -0.000002739 -0.000001002 20 6 -0.000001138 -0.000000689 -0.000000555 21 6 -0.000001149 -0.000000912 -0.000000483 22 6 -0.000001487 -0.000001594 -0.000000741 23 6 -0.000001800 -0.000002073 -0.000000861 24 6 -0.000001749 -0.000001854 -0.000000733 25 6 -0.000001401 -0.000001180 -0.000000685 26 6 0.000000605 0.000000707 0.000000307 27 6 0.000000359 0.000000381 0.000000193 28 6 0.000000619 0.000000693 0.000000242 29 6 0.000001085 0.000001282 0.000000515 30 6 0.000001327 0.000001638 0.000000617 31 6 0.000001080 0.000001376 0.000000467 32 1 0.000001996 -0.000001848 0.000000933 33 1 0.000002234 0.000000550 0.000001039 34 1 -0.000000336 -0.000000356 -0.000000162 35 1 0.000000215 0.000001622 0.000000099 36 1 -0.000000730 0.000000747 -0.000000324 37 1 -0.000000973 -0.000000519 -0.000000439 38 1 -0.000001545 -0.000001728 -0.000000738 39 1 -0.000001971 -0.000002239 -0.000000924 40 1 -0.000001380 -0.000001013 -0.000000639 41 1 -0.000000012 -0.000000092 0.000000001 42 1 0.000001257 0.000001486 0.000000595 43 1 0.000001697 0.000002115 0.000000792 44 1 0.000001217 0.000000738 0.000000581 45 1 0.000000732 -0.000000134 0.000000321 46 1 -0.000001082 0.000000830 -0.000000508 47 1 -0.000001065 0.000001775 -0.000000504 48 1 -0.000000609 0.000001564 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000044 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.77D-11 DEPred=-2.27D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 1.21D-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= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.03157877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.030732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900733 8.092280 6.695092 2 9 0 -1.721941 11.017716 3.033575 3 9 0 2.311669 9.208266 -0.085591 4 8 0 1.182230 8.320711 4.471588 5 7 0 1.081388 11.279527 4.988727 6 7 0 2.355804 11.068380 5.374957 7 7 0 2.181704 13.006222 4.224082 8 7 0 -0.474764 7.323559 6.509812 9 7 0 3.565068 4.010561 12.040687 10 6 0 2.971531 12.130610 4.894057 11 6 0 0.999582 12.431906 4.301573 12 6 0 0.044972 10.310219 5.235654 13 6 0 0.064274 9.133272 4.230944 14 6 0 -1.252585 8.310144 4.388833 15 6 0 -1.247091 7.079955 3.480820 16 6 0 -1.420931 7.886519 5.817139 17 6 0 -2.169448 7.369955 8.065335 18 6 0 -0.874239 7.027264 7.792966 19 6 0 2.814070 4.523591 11.322373 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192567 6.308588 10.084386 22 6 0 0.700483 5.696691 10.942106 23 6 0 1.887086 5.154658 10.438775 24 6 0 2.164393 5.234400 9.071836 25 6 0 1.261885 5.845969 8.221763 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217011 9.191701 1.985632 28 6 0 1.306603 9.651804 0.684944 29 6 0 0.400631 10.547853 0.149010 30 6 0 -0.631536 11.001408 0.958248 31 6 0 -0.717790 10.539234 2.255861 32 1 0 4.028155 12.282142 5.038551 33 1 0 0.071185 12.800427 3.897907 34 1 0 1.026351 7.880752 5.322889 35 1 0 -2.084117 8.960753 4.117930 36 1 0 -2.727442 7.222443 8.973518 37 1 0 -1.096427 6.741394 10.489463 38 1 0 0.491416 5.641120 12.000457 39 1 0 3.081921 4.815730 8.684657 40 1 0 1.469425 5.903023 7.163674 41 1 0 1.944181 8.496015 2.372370 42 1 0 0.507742 10.882999 -0.871666 43 1 0 -1.364381 11.708318 0.598532 44 1 0 -0.909873 10.827901 5.198373 45 1 0 0.190829 9.913833 6.237838 46 1 0 -0.389468 6.452576 3.715208 47 1 0 -2.156679 6.498626 3.621132 48 1 0 -1.184066 7.378487 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832643 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378430 3.427802 5.617154 3.005361 0.000000 6 N 6.183131 4.702409 5.768843 3.121383 1.348293 7 N 7.488917 4.539814 5.745836 4.797313 2.185601 8 N 2.551585 5.223646 7.403761 2.809680 4.514974 9 N 9.329652 12.576993 13.252689 9.030314 10.427687 10 C 7.350872 5.169972 5.811402 4.230296 2.075077 11 C 6.306643 3.318802 5.600057 4.118761 1.344191 12 C 3.965652 2.910616 5.887942 2.415635 1.440378 13 C 3.993364 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753781 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296554 17 C 1.712920 6.230974 9.481423 5.005268 5.942912 18 C 2.538949 6.268501 8.773735 4.115048 5.456186 19 C 8.173508 11.465305 12.342618 8.000892 9.421248 20 C 3.976222 7.543760 9.507659 4.791884 6.230382 21 C 4.690739 8.615615 10.867740 6.119004 7.231801 22 C 6.061743 9.834954 11.684913 6.998941 8.170426 23 C 6.750407 10.111257 11.286021 6.791763 8.238094 24 C 6.282666 9.220138 9.983575 5.626033 7.374838 25 C 4.970314 7.909961 9.023259 4.493830 6.325239 26 C 5.199214 2.365593 3.614185 2.346010 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500378 4.068644 1.341868 4.015713 4.606816 29 C 7.731755 3.612035 2.345548 4.925011 4.941825 30 C 6.820825 2.344404 3.601030 4.776969 4.388191 31 C 5.519020 1.357241 4.053578 3.666246 3.354643 32 H 8.264899 6.219510 6.217062 4.910567 3.113062 33 H 6.230826 2.672159 5.813058 4.650955 2.126861 34 H 4.165294 4.757585 5.715417 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347200 4.019381 36 H 2.444969 7.120257 10.554789 6.062929 6.844390 37 H 4.413351 8.617915 11.381227 6.625809 7.456247 38 H 6.757349 10.686988 12.732259 8.021304 9.016876 39 H 7.105371 9.668322 9.838948 5.800317 7.709909 40 H 4.910264 7.307710 8.011607 3.629741 5.812724 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901738 43 H 7.252872 2.556210 4.497958 5.741225 5.043754 44 H 3.699637 2.319878 6.397016 3.345311 2.052568 45 H 3.617305 3.891600 6.706827 2.576927 2.053897 46 H 4.227859 4.804229 5.416276 2.555831 5.204299 47 H 3.541550 4.577815 6.406877 3.897638 5.934004 48 H 4.647237 3.726991 4.682561 3.260522 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829461 6.676380 0.000000 9 N 9.782999 11.997288 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833365 0.000000 11 C 2.202429 1.316532 5.757189 11.721546 2.080961 12 C 2.436013 3.585712 3.288426 9.918934 3.463417 13 C 3.210065 4.413989 2.959538 9.974458 4.227990 14 C 4.647663 5.820192 2.465138 10.012345 5.717899 15 C 5.698783 6.886923 3.135382 10.288312 6.730759 16 C 4.958175 6.459735 1.300751 8.866555 6.177226 17 C 6.433847 8.090442 2.300817 7.744264 7.690937 18 C 5.710566 7.604187 1.376174 6.844785 7.016962 19 C 8.855282 11.078837 6.466606 1.158954 9.960661 20 C 6.186059 8.270710 2.455428 5.378700 7.481497 21 C 7.164394 9.210789 3.726578 4.819529 8.417065 22 C 7.911276 10.037684 4.865505 3.500823 9.117668 23 C 7.799619 10.017797 5.071412 2.586639 8.976850 24 C 6.909332 9.159816 4.230095 3.503391 8.103273 25 C 6.047688 8.252075 2.851315 4.822609 7.313906 26 C 3.657754 4.167875 4.416632 11.330322 4.285462 27 C 4.038106 4.526794 5.178828 11.552563 4.491599 28 C 5.010362 4.954131 6.520972 12.879332 5.160726 29 C 5.603942 5.081536 7.184858 13.934196 5.624065 30 C 5.332542 4.753869 6.661157 13.758774 5.454153 31 C 4.410865 4.285672 5.338138 12.518356 4.806625 32 H 2.093596 2.144069 6.857728 10.847276 1.077169 33 H 3.225081 2.145468 6.092306 12.480939 3.138945 34 H 3.454147 5.367743 1.993138 8.157957 4.693498 35 H 5.072978 5.879993 3.315346 10.917315 6.017470 36 H 7.319854 8.950361 3.339854 7.701908 8.556308 37 H 7.536503 9.447180 4.069767 5.620790 8.769293 38 H 8.765178 10.843146 5.823340 3.479609 9.938077 39 H 7.111750 9.369700 4.865097 3.484920 8.239436 40 H 5.537696 7.720361 2.495061 5.635458 6.796346 41 H 3.975175 4.881313 4.934002 10.780674 4.541435 42 H 6.516900 5.768610 8.253554 14.943443 6.392991 43 H 6.087982 5.234872 7.413552 14.645061 6.118005 44 H 3.279277 3.905403 3.766909 10.645115 4.105479 45 H 2.600896 4.193050 2.688216 8.939080 3.801599 46 H 5.621114 7.058339 2.928429 9.534956 6.702691 47 H 6.657406 7.844356 3.442938 10.479397 7.722572 48 H 5.897779 6.796856 4.135523 11.231578 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697744 2.530032 1.560956 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059179 4.642834 4.775076 3.904005 4.685362 18 C 6.701580 4.261759 4.243121 3.657464 4.328556 19 C 10.729652 8.843139 8.893756 8.885360 9.193365 20 C 7.539971 5.241858 5.256239 4.914150 5.440381 21 C 8.506302 6.291239 6.504429 6.129371 6.731576 22 C 9.463047 7.367356 7.566674 7.320519 7.834364 23 C 9.560923 7.552858 7.595340 7.511087 7.870386 24 C 8.712995 6.706130 6.560941 6.562504 6.804686 25 C 7.668849 5.507018 5.307284 5.204427 5.504018 26 C 3.275490 2.527000 1.516899 2.515761 3.005632 27 C 3.988708 3.631446 2.524607 3.556884 3.573074 28 C 4.572006 4.768037 3.792937 4.697690 4.577410 29 C 4.599150 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385385 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570831 33 H 1.077347 2.826905 3.682253 4.707018 5.885203 34 H 4.664420 2.621646 1.920090 2.500078 3.033650 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928195 5.585004 5.825543 4.937371 5.690472 37 H 8.664015 6.453047 6.799806 6.301035 7.018432 38 H 10.278415 8.231790 8.528946 8.252397 8.813448 39 H 9.030708 7.162967 6.898038 7.032281 7.137715 40 H 7.144136 5.016942 4.583652 4.572014 4.725255 41 H 4.483897 3.885450 2.719273 3.784175 3.663073 42 H 5.422492 6.151551 5.412470 6.114833 6.040423 43 H 4.452462 5.044190 4.676144 5.091804 5.453722 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166496 4.169161 2.767308 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727611 10.276216 6.743219 27 C 4.831427 7.193723 6.540890 10.560141 7.378068 28 C 6.074133 8.471123 7.884685 11.904869 8.754092 29 C 6.521386 8.909127 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909872 12.698401 9.050878 31 C 4.495998 6.775073 6.558805 11.439563 7.717105 32 H 7.044164 8.467661 7.696363 10.057610 7.993651 33 H 5.482368 7.202633 7.028138 11.452167 8.019006 34 H 2.496700 4.242058 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724493 2.720696 4.572130 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830534 6.939751 42 H 7.578838 9.968892 9.583966 13.944740 10.595663 43 H 6.468632 8.673100 8.597230 13.567627 9.808980 44 H 3.048898 4.665125 4.601958 9.545441 5.747026 45 H 2.623883 3.921985 3.447473 7.860572 4.309535 46 H 2.745582 4.788895 4.146490 8.476591 5.019933 47 H 2.700003 4.528832 4.396397 9.376471 5.559555 48 H 3.427346 5.714991 5.377459 10.154023 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012784 9.055348 9.014337 7.910049 6.698280 27 C 8.711433 9.628101 9.391610 8.171417 7.077094 28 C 10.088316 11.009981 10.756324 9.517837 8.443341 29 C 10.818269 11.837002 11.712189 10.533777 9.381834 30 C 10.271399 11.383836 11.419646 10.339531 9.106164 31 C 8.914035 10.045525 10.136030 9.105260 7.844604 32 H 8.885848 9.449525 9.194978 8.331366 7.694765 33 H 8.971403 10.023963 10.224394 9.401906 8.275142 34 H 5.160360 6.037542 5.860439 4.727888 3.549547 35 H 6.797833 8.060861 8.379134 7.515100 6.143212 36 H 2.914575 4.237207 5.264654 5.281291 4.286554 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731255 7.454494 6.457837 42 H 11.893307 12.903494 12.753139 11.555276 10.422612 43 H 10.977780 12.140545 12.261846 11.232130 9.968853 44 H 6.694165 7.868483 8.214041 7.466062 6.219088 45 H 5.285898 6.338310 6.570761 5.815805 4.650874 46 H 6.373847 7.347613 7.216207 6.058021 4.837765 47 H 6.757774 7.899566 8.039810 7.069661 5.768738 48 H 7.786300 8.873264 8.855662 7.735916 6.465835 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174328 5.768832 6.330426 6.324703 33 H 3.350747 4.241771 4.665106 4.385984 3.517369 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235585 8.262399 9.532878 9.935549 9.105929 37 H 8.310949 9.147193 10.505885 11.120039 10.450258 38 H 10.030598 10.650345 12.032911 12.827356 12.325749 39 H 8.136466 8.216079 9.514976 10.625621 10.571176 40 H 5.880814 6.139318 7.486909 8.480700 8.301498 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335158 5.210194 0.000000 35 H 2.797454 7.017053 4.408723 3.506186 0.000000 36 H 7.756720 9.312497 8.044131 5.277445 5.197338 37 H 9.075194 9.309869 9.029054 5.700685 6.818909 38 H 10.973187 10.250845 10.820517 7.063429 8.932389 39 H 9.408810 8.362819 9.784319 4.992115 8.045133 40 H 7.096829 7.194192 7.758511 2.737921 5.590521 41 H 3.357738 5.078014 4.935923 3.150638 4.414765 42 H 3.376615 7.020083 5.159063 6.903257 5.942123 43 H 2.128750 7.008743 3.760243 6.533407 4.522532 44 H 2.962870 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666074 3.717798 2.380892 3.252346 46 H 4.351811 7.433066 6.367165 2.574658 3.053682 47 H 4.501208 8.585470 6.689744 3.864962 2.512796 48 H 3.200025 7.614897 5.754167 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278093 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843709 10.146971 7.394857 5.468600 42 H 10.990620 12.198422 13.898529 11.608680 9.502193 43 H 9.597989 11.071253 13.048324 11.517933 9.210482 44 H 5.527622 6.688047 8.668025 8.014661 5.811874 45 H 4.821186 5.458728 7.180126 6.351062 4.310287 46 H 5.805914 6.817165 8.371366 6.278951 3.955933 47 H 5.431180 6.953923 8.829542 7.477590 5.104212 48 H 6.719097 8.079157 9.864363 7.988293 5.618671 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380055 6.439957 6.187644 4.649093 4.322118 47 H 4.729273 6.819611 6.074926 4.773346 4.901182 48 H 3.322475 5.107258 4.707018 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674830664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276544462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000019 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1385. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000142 0.000001430 -0.000000151 2 9 0.000001348 0.000001678 0.000000614 3 9 0.000000395 0.000000336 0.000000159 4 8 -0.000000130 -0.000000213 -0.000000020 5 7 0.000001474 -0.000000050 0.000000519 6 7 0.000001550 -0.000001132 0.000000740 7 7 0.000002093 -0.000000727 0.000001028 8 7 -0.000000660 0.000000187 -0.000000215 9 7 -0.000002336 -0.000003390 -0.000001061 10 6 0.000001939 -0.000001386 0.000000998 11 6 0.000002047 0.000000095 0.000000982 12 6 0.000000860 0.000000073 0.000000433 13 6 0.000000411 0.000000516 0.000000148 14 6 -0.000000153 0.000001091 -0.000000028 15 6 -0.000000731 0.000001312 -0.000000367 16 6 -0.000000473 0.000000883 -0.000000349 17 6 -0.000000496 0.000000650 -0.000000284 18 6 -0.000000830 -0.000000045 -0.000000201 19 6 -0.000002121 -0.000002816 -0.000000980 20 6 -0.000001156 -0.000000641 -0.000000552 21 6 -0.000001186 -0.000000837 -0.000000675 22 6 -0.000001555 -0.000001514 -0.000000644 23 6 -0.000001811 -0.000002037 -0.000000863 24 6 -0.000001754 -0.000001880 -0.000000953 25 6 -0.000001479 -0.000001179 -0.000000599 26 6 0.000000594 0.000000773 0.000000231 27 6 0.000000349 0.000000426 0.000000149 28 6 0.000000583 0.000000659 0.000000339 29 6 0.000001079 0.000001296 0.000000493 30 6 0.000001312 0.000001638 0.000000618 31 6 0.000001073 0.000001326 0.000000539 32 1 0.000002016 -0.000001846 0.000000953 33 1 0.000002358 0.000000489 0.000001119 34 1 -0.000000343 -0.000000301 -0.000000165 35 1 0.000000245 0.000001615 0.000000113 36 1 -0.000000675 0.000000743 -0.000000332 37 1 -0.000000932 -0.000000478 -0.000000445 38 1 -0.000001521 -0.000001708 -0.000000701 39 1 -0.000001972 -0.000002284 -0.000000907 40 1 -0.000001397 -0.000001049 -0.000000652 41 1 -0.000000015 -0.000000069 -0.000000015 42 1 0.000001261 0.000001493 0.000000584 43 1 0.000001693 0.000002114 0.000000792 44 1 0.000001249 0.000000703 0.000000567 45 1 0.000000741 -0.000000095 0.000000354 46 1 -0.000001116 0.000000816 -0.000000530 47 1 -0.000001087 0.000001778 -0.000000512 48 1 -0.000000598 0.000001558 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003390 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000049 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= -2.64D-11 DEPred=-2.03D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.14D-04 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 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.19186372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10080 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20417 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 -0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76820 -0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71942 0.00000 0.00000 0.00001 0.00001 0.71942 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 -0.00000 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D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-2.111100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900719 8.092298 6.695093 2 9 0 -1.721948 11.017700 3.033571 3 9 0 2.311691 9.208294 -0.085583 4 8 0 1.182239 8.320716 4.471590 5 7 0 1.081370 11.279535 4.988729 6 7 0 2.355790 11.068398 5.374952 7 7 0 2.181665 13.006245 4.224088 8 7 0 -0.474761 7.323546 6.509806 9 7 0 3.565050 4.010530 12.040686 10 6 0 2.971504 12.130638 4.894055 11 6 0 0.999549 12.431917 4.301582 12 6 0 0.044965 10.310215 5.235654 13 6 0 0.064278 9.133270 4.230943 14 6 0 -1.252576 8.310132 4.388827 15 6 0 -1.247069 7.079942 3.480817 16 6 0 -1.420925 7.886511 5.817133 17 6 0 -2.169436 7.369975 8.065338 18 6 0 -0.874232 7.027267 7.792964 19 6 0 2.814056 4.523566 11.322371 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192532 6.308652 10.084395 22 6 0 0.700513 5.696749 10.942116 23 6 0 1.887078 5.154641 10.438774 24 6 0 2.164353 5.234317 9.071824 25 6 0 1.261851 5.845895 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217024 9.191713 1.985635 28 6 0 1.306617 9.651821 0.684949 29 6 0 0.400639 10.547863 0.149014 30 6 0 -0.631535 11.001406 0.958249 31 6 0 -0.717790 10.539228 2.255861 32 1 0 4.028126 12.282180 5.038546 33 1 0 0.071146 12.800431 3.897922 34 1 0 1.026360 7.880752 5.322889 35 1 0 -2.084111 8.960735 4.117918 36 1 0 -2.727425 7.222472 8.973525 37 1 0 -1.096359 6.741520 10.489477 38 1 0 0.491473 5.641230 12.000474 39 1 0 3.081852 4.815590 8.684638 40 1 0 1.469365 5.902899 7.163654 41 1 0 1.944199 8.496033 2.372375 42 1 0 0.507752 10.883013 -0.871661 43 1 0 -1.364384 11.708311 0.598532 44 1 0 -0.909886 10.827886 5.198374 45 1 0 0.190826 9.913829 6.237838 46 1 0 -0.389446 6.452565 3.715214 47 1 0 -2.156656 6.498610 3.621121 48 1 0 -1.184034 7.378472 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832621 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654749 4.216150 4.778209 0.000000 5 N 5.378400 3.427797 5.617150 3.005365 0.000000 6 N 6.183108 4.702402 5.768828 3.121385 1.348293 7 N 7.488883 4.539806 5.745833 4.797321 2.185601 8 N 2.551585 5.223645 7.403765 2.809683 4.514983 9 N 9.329650 12.576999 13.252700 9.030322 10.427713 10 C 7.350845 5.169963 5.811389 4.230301 2.075077 11 C 6.306606 3.318797 5.600061 4.118769 1.344191 12 C 3.965624 2.910616 5.887940 2.415635 1.440378 13 C 3.993353 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753797 3.991426 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296550 17 C 1.712921 6.230957 9.481425 5.005263 5.942888 18 C 2.538949 6.268493 8.773738 4.115047 5.456180 19 C 8.173506 11.465310 12.342628 8.000899 9.421271 20 C 3.976221 7.543756 9.507664 4.791885 6.230385 21 C 4.690739 8.615588 10.867727 6.118984 7.231757 22 C 6.061743 9.834934 11.684904 6.998926 8.170396 23 C 6.750405 10.111259 11.286030 6.791768 8.238111 24 C 6.282664 9.220161 9.983602 5.626061 7.374902 25 C 4.970311 7.909983 9.023285 4.493861 6.325302 26 C 5.199205 2.365593 3.614185 2.346011 2.877620 27 C 6.351654 3.615239 2.342758 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606812 29 C 7.731748 3.612035 2.345549 4.925012 4.941820 30 C 6.820813 2.344404 3.601030 4.776970 4.388185 31 C 5.519006 1.357241 4.053578 3.666246 3.354639 32 H 8.264875 6.219501 6.217043 4.910571 3.113061 33 H 6.230784 2.672156 5.813071 4.650964 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120238 10.554791 6.062923 6.844361 37 H 4.413351 8.617866 11.381198 6.625771 7.456159 38 H 6.757349 10.686956 12.732239 8.021278 9.016820 39 H 7.105368 9.668362 9.838992 5.800363 7.710010 40 H 4.910259 7.307753 8.011653 3.629806 5.812835 41 H 6.505546 4.498513 2.585328 2.240095 3.916333 42 H 8.755657 4.498949 2.583950 5.964111 5.901732 43 H 7.252857 2.556210 4.497958 5.741225 5.043748 44 H 3.699599 2.319880 6.397017 3.345311 2.052568 45 H 3.617279 3.891602 6.706825 2.576925 2.053897 46 H 4.227870 4.804233 5.416294 2.555833 5.204303 47 H 3.541578 4.577812 6.406884 3.897639 5.934005 48 H 4.647253 3.726996 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676389 0.000000 9 N 9.783038 11.997327 7.608336 0.000000 10 C 1.318605 1.356241 6.131519 10.833410 0.000000 11 C 2.202430 1.316531 5.757195 11.721574 2.080961 12 C 2.436013 3.585712 3.288430 9.918946 3.463417 13 C 3.210063 4.413990 2.959541 9.974465 4.227989 14 C 4.647664 5.820191 2.465137 10.012345 5.717899 15 C 5.698783 6.886925 3.135375 10.288301 6.730759 16 C 4.958175 6.459730 1.300751 8.866555 6.177225 17 C 6.433830 8.090415 2.300817 7.744262 7.690917 18 C 5.710566 7.604180 1.376174 6.844784 7.016962 19 C 8.855317 11.078871 6.466606 1.158954 9.960702 20 C 6.186070 8.270715 2.455428 5.378699 7.481508 21 C 7.164354 9.210741 3.726573 4.819530 8.417022 22 C 7.911249 10.037651 4.865501 3.500824 9.117640 23 C 7.799647 10.017823 5.071412 2.586640 8.976882 24 C 6.909415 9.159897 4.230099 3.503391 8.103362 25 C 6.047769 8.252150 2.851320 4.822609 7.313991 26 C 3.657745 4.167874 4.416634 11.330330 4.285455 27 C 4.038094 4.526793 5.178833 11.552573 4.491590 28 C 5.010348 4.954127 6.520976 12.879342 5.160713 29 C 5.603928 5.081528 7.184861 13.934206 5.624050 30 C 5.332529 4.753859 6.661158 13.758782 5.454138 31 C 4.410856 4.285666 5.338139 12.518364 4.806614 32 H 2.093596 2.144069 6.857743 10.847331 1.077169 33 H 3.225082 2.145468 6.092309 12.480959 3.138945 34 H 3.454154 5.367752 1.993142 8.157964 4.693507 35 H 5.072977 5.879989 3.315347 10.917317 6.017467 36 H 7.319833 8.950326 3.339854 7.701902 8.556282 37 H 7.536417 9.447080 4.069757 5.620791 8.769199 38 H 8.765123 10.843080 5.823335 3.479609 9.938016 39 H 7.111877 9.369827 4.865103 3.484919 8.239576 40 H 5.537832 7.720488 2.495071 5.635459 6.796486 41 H 3.975166 4.881316 4.934008 10.780684 4.541429 42 H 6.516885 5.768601 8.253556 14.943453 6.392974 43 H 6.087970 5.234860 7.413552 14.645069 6.117990 44 H 3.279278 3.905402 3.766907 10.645123 4.105478 45 H 2.600898 4.193050 2.688222 8.939093 3.801600 46 H 5.621117 7.058348 2.928417 9.534939 6.702697 47 H 6.657406 7.844355 3.442934 10.479387 7.722572 48 H 5.897772 6.796855 4.135515 11.231564 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549211 1.529013 0.000000 16 C 5.368082 2.891590 2.505241 1.499285 2.477731 17 C 7.059149 4.642811 4.775068 3.904006 4.685372 18 C 6.701571 4.261749 4.243118 3.657463 4.328556 19 C 10.729675 8.843150 8.893762 8.885360 9.193354 20 C 7.539971 5.241856 5.256239 4.914149 5.440377 21 C 8.506253 6.291199 6.504407 6.129364 6.731580 22 C 9.463012 7.367328 7.566658 7.320514 7.834365 23 C 9.560940 7.552865 7.595344 7.511086 7.870376 24 C 8.713061 6.706172 6.560967 6.562508 6.804667 25 C 7.668912 5.507063 5.307312 5.204432 5.503998 26 C 3.275493 2.526999 1.516899 2.515761 3.005636 27 C 3.988713 3.631445 2.524608 3.556886 3.573080 28 C 4.572009 4.768036 3.792937 4.697692 4.577417 29 C 4.599150 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639662 7.570831 33 H 1.077347 2.826904 3.682258 4.707017 5.885207 34 H 4.664428 2.621647 1.920090 2.500077 3.033645 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928159 5.584978 5.825534 4.937372 5.690484 37 H 8.663919 6.452973 6.799765 6.301022 7.018444 38 H 10.278352 8.231743 8.528919 8.252389 8.813454 39 H 9.030814 7.163035 6.898080 7.032289 7.137688 40 H 7.144247 5.017024 4.583706 4.572023 4.725222 41 H 4.483903 3.885449 2.719273 3.784179 3.663079 42 H 5.422492 6.151550 5.412470 6.114834 6.040431 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166505 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712548 3.018467 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276223 6.743219 27 C 4.831429 7.193721 6.540891 10.560150 7.378071 28 C 6.074135 8.471122 7.884685 11.904878 8.754095 29 C 6.521385 8.909122 8.511749 12.921326 9.526841 30 C 5.825329 8.127924 7.909868 12.698407 9.050877 31 C 4.495994 6.775062 6.558800 11.439569 7.717103 32 H 7.044165 8.467644 7.696366 10.057659 7.993667 33 H 5.482358 7.202598 7.028123 11.452183 8.019001 34 H 2.496700 4.242055 3.231402 7.103545 3.825671 35 H 2.116862 4.256750 4.325282 9.776741 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724500 2.720694 4.572131 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283599 9.830544 6.939756 42 H 7.578837 9.968887 9.583965 13.944749 10.595664 43 H 6.468628 8.673088 8.597225 13.567633 9.808977 44 H 3.048887 4.665094 4.601943 9.545446 5.747018 45 H 2.623881 3.921961 3.447464 7.860582 4.309532 46 H 2.745580 4.788901 4.146485 8.476574 5.019924 47 H 2.700008 4.528853 4.396404 9.376462 5.559556 48 H 3.427346 5.715001 5.377458 10.154010 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012764 9.055333 9.014342 7.910075 6.698306 27 C 8.711417 9.628089 9.391617 8.171444 7.077121 28 C 10.088300 11.009969 10.756331 9.517864 8.443368 29 C 10.818251 11.836988 11.712195 10.533803 9.381859 30 C 10.271378 11.383819 11.419651 10.339556 9.106188 31 C 8.914012 10.045507 10.136034 9.105284 7.844629 32 H 8.885807 9.449499 9.195018 8.331467 7.694858 33 H 8.971352 10.023925 10.224405 9.401960 8.275194 34 H 5.160342 6.037529 5.860443 4.727913 3.549578 35 H 6.797827 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296114 9.100726 8.731263 7.454521 6.457866 42 H 11.893289 12.903480 12.753145 11.555301 10.422637 43 H 10.977757 12.140527 12.261849 11.232153 9.968876 44 H 6.694122 7.868451 8.214043 7.466095 6.219123 45 H 5.285854 6.338278 6.570769 5.815851 4.650924 46 H 6.373848 7.347610 7.216191 6.057994 4.837737 47 H 6.757794 7.899580 8.039803 7.069634 5.768711 48 H 7.786301 8.873262 8.855650 7.735896 6.465816 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174316 5.768814 6.330406 6.324686 33 H 3.350756 4.241783 4.665119 4.385994 3.517376 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262396 9.532876 9.935543 9.105918 37 H 8.310909 9.147159 10.505852 11.120002 10.450216 38 H 10.030571 10.650322 12.032889 12.827331 12.325720 39 H 8.136509 8.216123 9.515020 10.625664 10.571218 40 H 5.880864 6.139369 7.486956 8.480745 8.301542 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359575 3.615954 4.721692 5.487575 5.324605 47 H 3.997810 4.616204 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771043 0.000000 33 H 2.903761 4.150578 0.000000 34 H 4.417716 5.335168 5.210202 0.000000 35 H 2.797451 7.017051 4.408718 3.506187 0.000000 36 H 7.756708 9.312474 8.044089 5.277441 5.197338 37 H 9.075150 9.309775 9.028957 5.700651 6.818895 38 H 10.973158 10.250784 10.820452 7.063407 8.932381 39 H 9.408852 8.362977 9.784410 4.992156 8.045143 40 H 7.096874 7.194343 7.758606 2.737987 5.590533 41 H 3.357738 5.078004 4.935936 3.150640 4.414765 42 H 3.376615 7.020061 5.159073 6.903258 5.942121 43 H 2.128750 7.008725 3.760246 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528477 2.456103 45 H 4.131931 4.666076 3.717795 2.380892 3.252351 46 H 4.351820 7.433072 6.367176 2.574654 3.053682 47 H 4.501207 8.585471 6.689744 3.864961 2.512793 48 H 3.200030 7.614889 5.754174 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843679 10.146951 7.394903 5.468653 42 H 10.990615 12.198385 13.898504 11.608723 9.502237 43 H 9.597976 11.071208 13.048294 11.517974 9.210525 44 H 5.527588 6.687970 8.667975 8.014719 5.811941 45 H 4.821159 5.458647 7.180075 6.351134 4.310378 46 H 5.805922 6.817174 8.371369 6.278914 3.955887 47 H 5.431205 6.953960 8.829567 7.477548 5.104159 48 H 6.719110 8.079164 9.864365 7.988266 5.618642 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380071 6.439973 6.187655 4.649091 4.322116 47 H 4.729279 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676839221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278552948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000028 0.000013 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2362 2197. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1271 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000316 0.000001372 -0.000000062 2 9 0.000001297 0.000001714 0.000000628 3 9 0.000000337 0.000000342 0.000000196 4 8 -0.000000073 -0.000000188 -0.000000083 5 7 0.000001396 -0.000000545 0.000000894 6 7 0.000001147 -0.000000948 0.000000513 7 7 0.000002691 -0.000000609 0.000001236 8 7 -0.000000610 0.000000145 -0.000000431 9 7 -0.000002489 -0.000003310 -0.000001205 10 6 0.000001882 -0.000001106 0.000000798 11 6 0.000002149 -0.000000242 0.000000957 12 6 0.000001045 0.000000364 0.000000463 13 6 0.000000227 0.000000390 0.000000164 14 6 -0.000000066 0.000001136 -0.000000084 15 6 -0.000000793 0.000001347 -0.000000358 16 6 -0.000000202 0.000000804 0.000000024 17 6 -0.000000765 0.000000715 -0.000000277 18 6 -0.000000770 0.000000171 -0.000000561 19 6 -0.000002089 -0.000002762 -0.000000966 20 6 -0.000001116 -0.000000710 -0.000000503 21 6 -0.000001177 -0.000000910 -0.000000422 22 6 -0.000001496 -0.000001600 -0.000000755 23 6 -0.000001771 -0.000002100 -0.000000811 24 6 -0.000001730 -0.000001861 -0.000000711 25 6 -0.000001364 -0.000001181 -0.000000749 26 6 0.000000599 0.000000709 0.000000327 27 6 0.000000361 0.000000371 0.000000198 28 6 0.000000645 0.000000692 0.000000196 29 6 0.000001076 0.000001284 0.000000523 30 6 0.000001321 0.000001634 0.000000624 31 6 0.000001082 0.000001395 0.000000456 32 1 0.000001952 -0.000001861 0.000000933 33 1 0.000002160 0.000000578 0.000001006 34 1 -0.000000337 -0.000000364 -0.000000159 35 1 0.000000222 0.000001612 0.000000100 36 1 -0.000000718 0.000000751 -0.000000332 37 1 -0.000000969 -0.000000523 -0.000000448 38 1 -0.000001551 -0.000001729 -0.000000732 39 1 -0.000001954 -0.000002240 -0.000000936 40 1 -0.000001381 -0.000001001 -0.000000658 41 1 0.000000001 -0.000000099 0.000000013 42 1 0.000001260 0.000001484 0.000000594 43 1 0.000001697 0.000002114 0.000000793 44 1 0.000001200 0.000000745 0.000000581 45 1 0.000000726 -0.000000148 0.000000338 46 1 -0.000001075 0.000000822 -0.000000506 47 1 -0.000001055 0.000001782 -0.000000506 48 1 -0.000000606 0.000001561 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001115 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 0.000000055 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 2.09D-11 DEPred=-2.11D-11 R=-9.91D-01 Trust test=-9.91D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.29872966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 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1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.715249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900733 8.092282 6.695093 2 9 0 -1.721941 11.017717 3.033574 3 9 0 2.311668 9.208262 -0.085591 4 8 0 1.182229 8.320712 4.471588 5 7 0 1.081389 11.279528 4.988727 6 7 0 2.355805 11.068380 5.374959 7 7 0 2.181708 13.006220 4.224079 8 7 0 -0.474765 7.323561 6.509813 9 7 0 3.565069 4.010560 12.040685 10 6 0 2.971533 12.130609 4.894058 11 6 0 0.999586 12.431905 4.301570 12 6 0 0.044972 10.310221 5.235653 13 6 0 0.064273 9.133273 4.230944 14 6 0 -1.252586 8.310146 4.388834 15 6 0 -1.247092 7.079957 3.480822 16 6 0 -1.420932 7.886521 5.817140 17 6 0 -2.169449 7.369957 8.065336 18 6 0 -0.874240 7.027266 7.792967 19 6 0 2.814071 4.523591 11.322371 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192572 6.308578 10.084385 22 6 0 0.700479 5.696681 10.942105 23 6 0 1.887087 5.154658 10.438774 24 6 0 2.164398 5.234409 9.071837 25 6 0 1.261889 5.845979 8.221764 26 6 0 0.183827 9.635115 2.804465 27 6 0 1.217010 9.191699 1.985632 28 6 0 1.306602 9.651801 0.684944 29 6 0 0.400630 10.547850 0.149009 30 6 0 -0.631537 11.001406 0.958247 31 6 0 -0.717790 10.539233 2.255861 32 1 0 4.028157 12.282140 5.038554 33 1 0 0.071190 12.800426 3.897901 34 1 0 1.026350 7.880753 5.322890 35 1 0 -2.084118 8.960755 4.117931 36 1 0 -2.727442 7.222445 8.973519 37 1 0 -1.096436 6.741376 10.489461 38 1 0 0.491408 5.641102 12.000454 39 1 0 3.081930 4.815747 8.684658 40 1 0 1.469433 5.903041 7.163676 41 1 0 1.944180 8.496014 2.372371 42 1 0 0.507741 10.882995 -0.871667 43 1 0 -1.364381 11.708316 0.598530 44 1 0 -0.909872 10.827904 5.198371 45 1 0 0.190828 9.913835 6.237838 46 1 0 -0.389469 6.452577 3.715210 47 1 0 -2.156681 6.498628 3.621134 48 1 0 -1.184068 7.378488 2.435942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832644 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378431 3.427803 5.617155 3.005360 0.000000 6 N 6.183130 4.702410 5.768846 3.121383 1.348293 7 N 7.488919 4.539816 5.745836 4.797312 2.185601 8 N 2.551585 5.223647 7.403760 2.809680 4.514975 9 N 9.329652 12.576994 13.252686 9.030313 10.427688 10 C 7.350872 5.169974 5.811406 4.230296 2.075077 11 C 6.306645 3.318803 5.600055 4.118758 1.344191 12 C 3.965652 2.910617 5.887942 2.415635 1.440378 13 C 3.993364 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790595 2.436244 3.824204 15 C 3.753781 3.991425 5.469347 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962344 4.296554 17 C 1.712920 6.230975 9.481423 5.005267 5.942913 18 C 2.538949 6.268503 8.773735 4.115048 5.456187 19 C 8.173509 11.465306 12.342615 8.000891 9.421248 20 C 3.976222 7.543762 9.507658 4.791883 6.230383 21 C 4.690740 8.615620 10.867741 6.119007 7.231808 22 C 6.061744 9.834958 11.684913 6.998943 8.170433 23 C 6.750408 10.111258 11.286019 6.791762 8.238094 24 C 6.282667 9.220136 9.983570 5.626029 7.374832 25 C 4.970315 7.909958 9.023254 4.493825 6.325232 26 C 5.199215 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500378 4.068644 1.341868 4.015712 4.606817 29 C 7.731755 3.612035 2.345548 4.925011 4.941827 30 C 6.820826 2.344404 3.601030 4.776969 4.388192 31 C 5.519021 1.357241 4.053578 3.666246 3.354644 32 H 8.264898 6.219513 6.217067 4.910566 3.113062 33 H 6.230829 2.672159 5.813054 4.650953 2.126861 34 H 4.165294 4.757586 5.715416 0.970864 3.415606 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444968 7.120258 10.554789 6.062928 6.844391 37 H 4.413351 8.617924 11.381231 6.625814 7.456261 38 H 6.757349 10.686995 12.732261 8.021307 9.016887 39 H 7.105372 9.668318 9.838941 5.800310 7.709898 40 H 4.910265 7.307704 8.011599 3.629732 5.812710 41 H 6.505545 4.498513 2.585328 2.240092 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901739 43 H 7.252873 2.556210 4.497958 5.741225 5.043756 44 H 3.699639 2.319878 6.397016 3.345311 2.052568 45 H 3.617304 3.891600 6.706828 2.576927 2.053897 46 H 4.227858 4.804229 5.416274 2.555831 5.204298 47 H 3.541550 4.577816 6.406876 3.897638 5.934004 48 H 4.647237 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829461 6.676380 0.000000 9 N 9.782998 11.997287 7.608336 0.000000 10 C 1.318605 1.356241 6.131505 10.833363 0.000000 11 C 2.202429 1.316532 5.757190 11.721547 2.080961 12 C 2.436013 3.585712 3.288427 9.918935 3.463417 13 C 3.210066 4.413989 2.959538 9.974458 4.227990 14 C 4.647664 5.820192 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135382 10.288311 6.730760 16 C 4.958174 6.459735 1.300751 8.866555 6.177225 17 C 6.433846 8.090444 2.300817 7.744265 7.690937 18 C 5.710565 7.604187 1.376174 6.844785 7.016962 19 C 8.855280 11.078837 6.466606 1.158954 9.960659 20 C 6.186058 8.270711 2.455428 5.378700 7.481496 21 C 7.164400 9.210798 3.726579 4.819529 8.417072 22 C 7.911281 10.037692 4.865506 3.500823 9.117674 23 C 7.799617 10.017797 5.071412 2.586639 8.976848 24 C 6.909324 9.159808 4.230095 3.503391 8.103263 25 C 6.047679 8.252066 2.851314 4.822609 7.313897 26 C 3.657756 4.167876 4.416632 11.330322 4.285464 27 C 4.038109 4.526793 5.178828 11.552562 4.491601 28 C 5.010366 4.954132 6.520972 12.879330 5.160729 29 C 5.603946 5.081537 7.184858 13.934195 5.624069 30 C 5.332545 4.753871 6.661157 13.758774 5.454156 31 C 4.410868 4.285674 5.338139 12.518356 4.806628 32 H 2.093596 2.144069 6.857727 10.847272 1.077169 33 H 3.225081 2.145468 6.092307 12.480940 3.138945 34 H 3.454146 5.367742 1.993138 8.157957 4.693497 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319853 8.950362 3.339854 7.701909 8.556307 37 H 7.536515 9.447196 4.069768 5.620790 8.769307 38 H 8.765188 10.843158 5.823341 3.479609 9.938088 39 H 7.111735 9.369685 4.865096 3.484920 8.239420 40 H 5.537679 7.720344 2.495059 5.635458 6.796328 41 H 3.975178 4.881312 4.934001 10.780671 4.541436 42 H 6.516904 5.768612 8.253553 14.943442 6.392996 43 H 6.087985 5.234874 7.413552 14.645061 6.118009 44 H 3.279277 3.905403 3.766911 10.645118 4.105479 45 H 2.600895 4.193050 2.688216 8.939082 3.801598 46 H 5.621115 7.058338 2.928429 9.534955 6.702691 47 H 6.657406 7.844356 3.442937 10.479396 7.722572 48 H 5.897781 6.796856 4.135523 11.231577 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891595 2.505243 1.499285 2.477730 17 C 7.059181 4.642835 4.775077 3.904005 4.685361 18 C 6.701582 4.261760 4.243121 3.657464 4.328555 19 C 10.729652 8.843141 8.893756 8.885360 9.193364 20 C 7.539973 5.241860 5.256240 4.914150 5.440381 21 C 8.506311 6.291246 6.504433 6.129372 6.731574 22 C 9.463055 7.367362 7.566677 7.320520 7.834362 23 C 9.560924 7.552860 7.595340 7.511086 7.870385 24 C 8.712989 6.706127 6.560938 6.562503 6.804686 25 C 7.668843 5.507014 5.307281 5.204426 5.504018 26 C 3.275488 2.527000 1.516899 2.515761 3.005632 27 C 3.988706 3.631446 2.524607 3.556883 3.573073 28 C 4.572004 4.768038 3.792937 4.697689 4.577409 29 C 4.599149 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385385 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682252 4.707018 5.885202 34 H 4.664418 2.621646 1.920090 2.500077 3.033649 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928198 5.585005 5.825543 4.937371 5.690471 37 H 8.664031 6.453059 6.799813 6.301038 7.018430 38 H 10.278428 8.231799 8.528951 8.252398 8.813446 39 H 9.030696 7.162960 6.898033 7.032279 7.137716 40 H 7.144122 5.016931 4.583644 4.572011 4.725257 41 H 4.483894 3.885450 2.719273 3.784175 3.663072 42 H 5.422492 6.151551 5.412470 6.114833 6.040423 43 H 4.452462 5.044190 4.676144 5.091804 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207092 46 H 6.166495 4.169161 2.767308 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236034 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276215 6.743219 27 C 4.831426 7.193723 6.540889 10.560139 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754091 29 C 6.521386 8.909127 8.511750 12.921316 9.526840 30 C 5.825332 8.127934 7.909873 12.698400 9.050878 31 C 4.495998 6.775074 6.558806 11.439563 7.717106 32 H 7.044163 8.467660 7.696362 10.057607 7.993650 33 H 5.482369 7.202637 7.028140 11.452168 8.019009 34 H 2.496699 4.242058 3.231403 7.103539 3.825669 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724492 2.720696 4.572130 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113353 6.283595 9.830532 6.939750 42 H 7.578837 9.968892 9.583966 13.944739 10.595663 43 H 6.468632 8.673101 8.597231 13.567627 9.808980 44 H 3.048899 4.665128 4.601961 9.545443 5.747028 45 H 2.623883 3.921986 3.447474 7.860574 4.309537 46 H 2.745582 4.788894 4.146489 8.476589 5.019932 47 H 2.700003 4.528830 4.396396 9.376470 5.559554 48 H 3.427346 5.714991 5.377458 10.154022 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014337 7.910046 6.698276 27 C 8.711436 9.628103 9.391609 8.171413 7.077090 28 C 10.088318 11.009983 10.756322 9.517833 8.443337 29 C 10.818272 11.837004 11.712188 10.533773 9.381830 30 C 10.271403 11.383839 11.419646 10.339528 9.106161 31 C 8.914039 10.045528 10.136030 9.105256 7.844601 32 H 8.885854 9.449530 9.194975 8.331355 7.694753 33 H 8.971413 10.023972 10.224396 9.401901 8.275137 34 H 5.160363 6.037544 5.860438 4.727884 3.549543 35 H 6.797835 8.060862 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100736 8.731253 7.454489 6.457833 42 H 11.893309 12.903496 12.753138 11.555271 10.422608 43 H 10.977784 12.140549 12.261846 11.232127 9.968850 44 H 6.694173 7.868491 8.214044 7.466060 6.219085 45 H 5.285906 6.338317 6.570763 5.815802 4.650870 46 H 6.373845 7.347610 7.216206 6.058022 4.837766 47 H 6.757770 7.899562 8.039809 7.069662 5.768740 48 H 7.786299 8.873263 8.855661 7.735916 6.465835 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174628 5.174332 5.768836 6.330431 6.324708 33 H 3.350744 4.241767 4.665102 4.385980 3.517366 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235585 8.262399 9.532878 9.935549 9.105930 37 H 8.310955 9.147198 10.505890 11.120045 10.450265 38 H 10.030602 10.650348 12.032915 12.827360 12.325754 39 H 8.136460 8.216072 9.514969 10.625614 10.571170 40 H 5.880807 6.139311 7.486901 8.480693 8.301491 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359564 3.615937 4.721674 5.487559 5.324592 47 H 3.997809 4.616199 5.527933 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771059 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335157 5.210193 0.000000 35 H 2.797455 7.017054 4.408723 3.506186 0.000000 36 H 7.756721 9.312496 8.044135 5.277445 5.197338 37 H 9.075201 9.309882 9.029070 5.700690 6.818912 38 H 10.973193 10.250855 10.820531 7.063432 8.932391 39 H 9.408804 8.362801 9.784309 4.992109 8.045131 40 H 7.096822 7.194173 7.758499 2.737912 5.590519 41 H 3.357738 5.078016 4.935919 3.150638 4.414765 42 H 3.376615 7.020089 5.159060 6.903256 5.942124 43 H 2.128750 7.008748 3.760241 6.533407 4.522532 44 H 2.962869 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717799 2.380893 3.252345 46 H 4.351810 7.433066 6.367163 2.574658 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512796 48 H 3.200024 7.614898 5.754165 3.670515 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278089 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843713 10.146973 7.394850 5.468592 42 H 10.990620 12.198428 13.898533 11.608673 9.502186 43 H 9.597990 11.071261 13.048330 11.517927 9.210476 44 H 5.527625 6.688060 8.668035 8.014655 5.811866 45 H 4.821186 5.458741 7.180136 6.351055 4.310276 46 H 5.805913 6.817162 8.371363 6.278952 3.955936 47 H 5.431179 6.953917 8.829537 7.477593 5.104216 48 H 6.719097 8.079156 9.864361 7.988293 5.618672 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182253 6.118874 1.768489 0.000000 46 H 3.380054 6.439956 6.187643 4.649093 4.322118 47 H 4.729272 6.819610 6.074926 4.773346 4.901181 48 H 3.322475 5.107257 4.707017 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392634 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674407385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276121187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000036 -0.000014 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2386 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000145 0.000001447 -0.000000171 2 9 0.000001360 0.000001676 0.000000610 3 9 0.000000408 0.000000331 0.000000148 4 8 -0.000000145 -0.000000219 -0.000000014 5 7 0.000001553 0.000000024 0.000000445 6 7 0.000001583 -0.000001164 0.000000787 7 7 0.000002011 -0.000000742 0.000000980 8 7 -0.000000661 0.000000190 -0.000000135 9 7 -0.000002306 -0.000003399 -0.000001031 10 6 0.000001942 -0.000001446 0.000001035 11 6 0.000001981 0.000000159 0.000001013 12 6 0.000000841 0.000000030 0.000000420 13 6 0.000000440 0.000000513 0.000000136 14 6 -0.000000163 0.000001078 -0.000000026 15 6 -0.000000730 0.000001319 -0.000000364 16 6 -0.000000493 0.000000876 -0.000000367 17 6 -0.000000439 0.000000623 -0.000000316 18 6 -0.000000821 -0.000000065 -0.000000174 19 6 -0.000002151 -0.000002816 -0.000001007 20 6 -0.000001162 -0.000000627 -0.000000567 21 6 -0.000001182 -0.000000839 -0.000000713 22 6 -0.000001521 -0.000001518 -0.000000648 23 6 -0.000001836 -0.000002012 -0.000000892 24 6 -0.000001766 -0.000001884 -0.000000945 25 6 -0.000001493 -0.000001178 -0.000000568 26 6 0.000000588 0.000000779 0.000000222 27 6 0.000000364 0.000000428 0.000000127 28 6 0.000000560 0.000000658 0.000000389 29 6 0.000001085 0.000001300 0.000000485 30 6 0.000001319 0.000001639 0.000000605 31 6 0.000001049 0.000001322 0.000000553 32 1 0.000002043 -0.000001841 0.000000955 33 1 0.000002387 0.000000477 0.000001137 34 1 -0.000000346 -0.000000297 -0.000000155 35 1 0.000000248 0.000001625 0.000000109 36 1 -0.000000670 0.000000740 -0.000000326 37 1 -0.000000934 -0.000000467 -0.000000444 38 1 -0.000001518 -0.000001703 -0.000000703 39 1 -0.000001987 -0.000002283 -0.000000902 40 1 -0.000001402 -0.000001056 -0.000000649 41 1 -0.000000025 -0.000000062 -0.000000026 42 1 0.000001259 0.000001494 0.000000584 43 1 0.000001693 0.000002114 0.000000793 44 1 0.000001235 0.000000706 0.000000564 45 1 0.000000749 -0.000000083 0.000000362 46 1 -0.000001115 0.000000815 -0.000000530 47 1 -0.000001086 0.000001778 -0.000000512 48 1 -0.000000599 0.000001561 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001116 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 0.000000062 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= -9.55D-12 DEPred=-2.72D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.40376737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Quartic linear search produced a step of -0.37309. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 0.00000 -0.00000 0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 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1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.89976 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 -0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.806656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092291 6.695094 2 9 0 -1.721943 11.017710 3.033573 3 9 0 2.311677 9.208275 -0.085588 4 8 0 1.182233 8.320712 4.471588 5 7 0 1.081382 11.279530 4.988727 6 7 0 2.355799 11.068386 5.374955 7 7 0 2.181690 13.006230 4.224083 8 7 0 -0.474764 7.323554 6.509810 9 7 0 3.565062 4.010549 12.040686 10 6 0 2.971522 12.130620 4.894056 11 6 0 0.999571 12.431910 4.301576 12 6 0 0.044970 10.310217 5.235653 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247084 7.079950 3.480820 16 6 0 -1.420929 7.886517 5.817137 17 6 0 -2.169442 7.369967 8.065338 18 6 0 -0.874236 7.027267 7.792966 19 6 0 2.814065 4.523581 11.322372 20 6 0 0.071304 6.388395 8.713538 21 6 0 -0.192558 6.308604 10.084388 22 6 0 0.700490 5.696705 10.942109 23 6 0 1.887083 5.154651 10.438774 24 6 0 2.164382 5.234376 9.071832 25 6 0 1.261876 5.845949 8.221759 26 6 0 0.183829 9.635115 2.804464 27 6 0 1.217015 9.191704 1.985633 28 6 0 1.306608 9.651809 0.684945 29 6 0 0.400634 10.547856 0.149011 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028145 12.282155 5.038549 33 1 0 0.071171 12.800428 3.897912 34 1 0 1.026354 7.880751 5.322889 35 1 0 -2.084115 8.960747 4.117926 36 1 0 -2.727434 7.222461 8.973523 37 1 0 -1.096409 6.741426 10.489467 38 1 0 0.491431 5.641147 12.000462 39 1 0 3.081902 4.815691 8.684651 40 1 0 1.469409 5.902991 7.163668 41 1 0 1.944187 8.496021 2.372371 42 1 0 0.507746 10.883003 -0.871664 43 1 0 -1.364381 11.708315 0.598531 44 1 0 -0.909877 10.827895 5.198373 45 1 0 0.190828 9.913831 6.237837 46 1 0 -0.389461 6.452572 3.715210 47 1 0 -2.156672 6.498620 3.621130 48 1 0 -1.184058 7.378481 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378417 3.427800 5.617152 3.005363 0.000000 6 N 6.183120 4.702406 5.768838 3.121385 1.348293 7 N 7.488902 4.539811 5.745835 4.797317 2.185601 8 N 2.551584 5.223646 7.403763 2.809682 4.514978 9 N 9.329651 12.576996 13.252692 9.030317 10.427697 10 C 7.350860 5.169969 5.811398 4.230299 2.075077 11 C 6.306627 3.318800 5.600059 4.118764 1.344191 12 C 3.965639 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991425 5.469352 2.902188 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005265 5.942901 18 C 2.538949 6.268498 8.773737 4.115048 5.456183 19 C 8.173508 11.465307 12.342621 8.000894 9.421257 20 C 3.976222 7.543759 9.507661 4.791884 6.230383 21 C 4.690739 8.615608 10.867737 6.118999 7.231790 22 C 6.061743 9.834949 11.684911 6.998937 8.170420 23 C 6.750407 10.111258 11.286024 6.791764 8.238100 24 C 6.282666 9.220144 9.983582 5.626041 7.374857 25 C 4.970314 7.909966 9.023266 4.493838 6.325256 26 C 5.199210 2.365593 3.614185 2.346011 2.877622 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606815 29 C 7.731752 3.612035 2.345549 4.925012 4.941823 30 C 6.820820 2.344404 3.601030 4.776970 4.388189 31 C 5.519015 1.357241 4.053578 3.666246 3.354642 32 H 8.264887 6.219507 6.217056 4.910569 3.113062 33 H 6.230808 2.672157 5.813063 4.650959 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415609 35 H 2.839518 2.353314 6.087182 3.347200 4.019380 36 H 2.444969 7.120248 10.554790 6.062926 6.844376 37 H 4.413351 8.617903 11.381221 6.625799 7.456225 38 H 6.757349 10.686981 12.732254 8.021297 9.016863 39 H 7.105371 9.668333 9.838960 5.800329 7.709938 40 H 4.910263 7.307720 8.011619 3.629758 5.812754 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252866 2.556210 4.497958 5.741225 5.043752 44 H 3.699620 2.319879 6.397017 3.345311 2.052568 45 H 3.617292 3.891601 6.706826 2.576926 2.053897 46 H 4.227865 4.804230 5.416282 2.555832 5.204301 47 H 3.541562 4.577814 6.406881 3.897639 5.934005 48 H 4.647243 3.726992 4.682564 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676384 0.000000 9 N 9.783014 11.997303 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833382 0.000000 11 C 2.202429 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288428 9.918938 3.463417 13 C 3.210065 4.413989 2.959539 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886924 3.135380 10.288308 6.730760 16 C 4.958175 6.459733 1.300751 8.866555 6.177225 17 C 6.433838 8.090429 2.300817 7.744264 7.690927 18 C 5.710565 7.604184 1.376174 6.844785 7.016961 19 C 8.855295 11.078850 6.466606 1.158954 9.960676 20 C 6.186063 8.270712 2.455428 5.378700 7.481501 21 C 7.164385 9.210777 3.726577 4.819529 8.417055 22 C 7.911271 10.037677 4.865504 3.500823 9.117663 23 C 7.799629 10.017807 5.071412 2.586639 8.976862 24 C 6.909357 9.159840 4.230096 3.503391 8.103300 25 C 6.047711 8.252096 2.851316 4.822609 7.313931 26 C 3.657751 4.167875 4.416633 11.330325 4.285460 27 C 4.038102 4.526794 5.178830 11.552566 4.491597 28 C 5.010358 4.954130 6.520974 12.879335 5.160722 29 C 5.603937 5.081533 7.184860 13.934199 5.624060 30 C 5.332538 4.753865 6.661157 13.758777 5.454148 31 C 4.410862 4.285670 5.338139 12.518359 4.806621 32 H 2.093596 2.144069 6.857735 10.847297 1.077169 33 H 3.225082 2.145468 6.092307 12.480946 3.138945 34 H 3.454150 5.367747 1.993139 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917316 6.017469 36 H 7.319842 8.950344 3.339854 7.701907 8.556294 37 H 7.536482 9.447154 4.069765 5.620790 8.769270 38 H 8.765166 10.843131 5.823339 3.479609 9.938064 39 H 7.111787 9.369737 4.865098 3.484920 8.239477 40 H 5.537734 7.720396 2.495063 5.635459 6.796385 41 H 3.975173 4.881314 4.934004 10.780677 4.541434 42 H 6.516895 5.768607 8.253555 14.943446 6.392986 43 H 6.087978 5.234867 7.413553 14.645064 6.118000 44 H 3.279277 3.905402 3.766909 10.645118 4.105478 45 H 2.600897 4.193050 2.688218 8.939085 3.801599 46 H 5.621116 7.058342 2.928425 9.534951 6.702694 47 H 6.657407 7.844356 3.442936 10.479393 7.722573 48 H 5.897779 6.796857 4.135521 11.231574 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862130 3.896598 2.549211 1.529013 0.000000 16 C 5.368085 2.891593 2.505242 1.499285 2.477731 17 C 7.059165 4.642823 4.775073 3.904005 4.685367 18 C 6.701576 4.261755 4.243120 3.657464 4.328556 19 C 10.729661 8.843143 8.893759 8.885360 9.193362 20 C 7.539971 5.241857 5.256239 4.914150 5.440380 21 C 8.506290 6.291229 6.504424 6.129369 6.731577 22 C 9.463039 7.367349 7.566670 7.320518 7.834364 23 C 9.560929 7.552861 7.595341 7.511086 7.870382 24 C 8.713014 6.706142 6.560948 6.562505 6.804680 25 C 7.668867 5.507030 5.307292 5.204428 5.504012 26 C 3.275491 2.527000 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697691 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083531 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448941 5.126399 6.639662 7.570832 33 H 1.077347 2.826904 3.682255 4.707017 5.885204 34 H 4.664423 2.621647 1.920090 2.500077 3.033648 35 H 4.646699 2.757424 2.158267 1.090012 2.154976 36 H 7.928178 5.584992 5.825539 4.937371 5.690478 37 H 8.663990 6.453028 6.799796 6.301032 7.018436 38 H 10.278400 8.231778 8.528940 8.252395 8.813449 39 H 9.030739 7.162986 6.898049 7.032282 7.137707 40 H 7.144166 5.016963 4.583666 4.572015 4.725246 41 H 4.483899 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114834 6.040427 43 H 4.452460 5.044189 4.676144 5.091803 5.453723 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166499 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195789 4.258154 1.427687 2.792064 24 C 5.520992 4.935161 3.752753 2.447906 2.416839 25 C 4.140479 3.757798 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727611 10.276218 6.743219 27 C 4.831427 7.193722 6.540890 10.560144 7.378069 28 C 6.074134 8.471123 7.884685 11.904872 8.754093 29 C 6.521386 8.909124 8.511750 12.921320 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495997 6.775068 6.558804 11.439566 7.717105 32 H 7.044164 8.467652 7.696363 10.057628 7.993657 33 H 5.482364 7.202617 7.028132 11.452173 8.019004 34 H 2.496700 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821536 2.724494 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635665 2.665218 3.396874 39 H 6.158579 5.872350 4.619221 2.667327 3.396753 40 H 3.755207 4.025701 2.674451 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830537 6.939753 42 H 7.578838 9.968890 9.583966 13.944743 10.595663 43 H 6.468630 8.673095 8.597229 13.567629 9.808979 44 H 3.048893 4.665111 4.601952 9.545443 5.747022 45 H 2.623882 3.921974 3.447469 7.860576 4.309534 46 H 2.745582 4.788899 4.146490 8.476585 5.019931 47 H 2.700004 4.528840 4.396399 9.376467 5.559555 48 H 3.427346 5.714995 5.377459 10.154019 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012779 9.055345 9.014339 7.910056 6.698287 27 C 8.711430 9.628099 9.391613 8.171424 7.077102 28 C 10.088312 11.009978 10.756326 9.517844 8.443348 29 C 10.818265 11.836999 11.712191 10.533784 9.381840 30 C 10.271394 11.383832 11.419648 10.339538 9.106171 31 C 8.914029 10.045520 10.136032 9.105266 7.844611 32 H 8.885839 9.449521 9.194993 8.331397 7.694792 33 H 8.971389 10.023953 10.224398 9.401921 8.275156 34 H 5.160356 6.037539 5.860440 4.727895 3.549555 35 H 6.797832 8.060860 8.379135 7.515102 6.143213 36 H 2.914576 4.237207 5.264653 5.281289 4.286552 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138018 1.079759 41 H 8.296124 9.100733 8.731258 7.454501 6.457845 42 H 11.893302 12.903491 12.753141 11.555283 10.422618 43 H 10.977774 12.140541 12.261847 11.232136 9.968859 44 H 6.694153 7.868475 8.214042 7.466071 6.219097 45 H 5.285887 6.338302 6.570764 5.815818 4.650887 46 H 6.373848 7.347612 7.216202 6.058013 4.837757 47 H 6.757778 7.899569 8.039807 7.069653 5.768730 48 H 7.786300 8.873263 8.855658 7.735910 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768826 6.330420 6.324697 33 H 3.350750 4.241775 4.665111 4.385987 3.517371 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032102 36 H 7.235581 8.262397 9.532877 9.935546 9.105924 37 H 8.310939 9.147185 10.505877 11.120030 10.450247 38 H 10.030591 10.650339 12.032906 12.827350 12.325742 39 H 8.136478 8.216091 9.514988 10.625632 10.571187 40 H 5.880827 6.139332 7.486922 8.480712 8.301509 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615944 4.721681 5.487565 5.324597 47 H 3.997810 4.616202 5.527937 5.915381 5.449042 48 H 2.664454 3.042319 3.799660 4.217372 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771051 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335162 5.210197 0.000000 35 H 2.797453 7.017052 4.408720 3.506186 0.000000 36 H 7.756715 9.312485 8.044112 5.277442 5.197338 37 H 9.075183 9.309846 9.029028 5.700677 6.818906 38 H 10.973180 10.250833 10.820501 7.063423 8.932387 39 H 9.408821 8.362866 9.784345 4.992126 8.045135 40 H 7.096840 7.194234 7.758536 2.737938 5.590524 41 H 3.357738 5.078011 4.935928 3.150639 4.414765 42 H 3.376615 7.020075 5.159067 6.903257 5.942123 43 H 2.128750 7.008737 3.760244 6.533407 4.522531 44 H 2.962870 5.150192 2.558230 3.528477 2.456103 45 H 4.131931 4.666074 3.717797 2.380892 3.252347 46 H 4.351813 7.433069 6.367169 2.574657 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512795 48 H 3.200027 7.614896 5.754169 3.670513 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278096 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294789 4.942074 4.287950 0.000000 40 H 4.757107 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843702 10.146966 7.394870 5.468615 42 H 10.990617 12.198413 13.898523 11.608692 9.502205 43 H 9.597983 11.071242 13.048317 11.517944 9.210493 44 H 5.527606 6.688027 8.668012 8.014676 5.811891 45 H 4.821172 5.458707 7.180113 6.351082 4.310310 46 H 5.805920 6.817167 8.371367 6.278940 3.955920 47 H 5.431190 6.953932 8.829548 7.477577 5.104197 48 H 6.719103 8.079159 9.864363 7.988285 5.618663 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380061 6.439962 6.187647 4.649092 4.322118 47 H 4.729276 6.819614 6.074927 4.773344 4.901182 48 H 3.322476 5.107261 4.707021 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675795864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277509625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000013 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3109 1731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2372 627. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000225 0.000001419 -0.000000072 2 9 0.000001320 0.000001693 0.000000627 3 9 0.000000377 0.000000331 0.000000169 4 8 -0.000000113 -0.000000212 -0.000000054 5 7 0.000001440 -0.000000374 0.000000773 6 7 0.000001269 -0.000001008 0.000000567 7 7 0.000002535 -0.000000639 0.000001174 8 7 -0.000000619 0.000000219 -0.000000375 9 7 -0.000002433 -0.000003329 -0.000001154 10 6 0.000001896 -0.000001208 0.000000862 11 6 0.000002094 -0.000000150 0.000000980 12 6 0.000000980 0.000000239 0.000000449 13 6 0.000000318 0.000000469 0.000000156 14 6 -0.000000124 0.000001096 -0.000000071 15 6 -0.000000738 0.000001362 -0.000000347 16 6 -0.000000260 0.000000801 -0.000000112 17 6 -0.000000741 0.000000669 -0.000000289 18 6 -0.000000806 0.000000110 -0.000000454 19 6 -0.000002174 -0.000002751 -0.000001042 20 6 -0.000001117 -0.000000707 -0.000000490 21 6 -0.000001166 -0.000000863 -0.000000466 22 6 -0.000001433 -0.000001620 -0.000000742 23 6 -0.000001784 -0.000002073 -0.000000796 24 6 -0.000001732 -0.000001874 -0.000000710 25 6 -0.000001396 -0.000001224 -0.000000716 26 6 0.000000572 0.000000742 0.000000308 27 6 0.000000370 0.000000394 0.000000166 28 6 0.000000592 0.000000689 0.000000274 29 6 0.000001079 0.000001290 0.000000503 30 6 0.000001329 0.000001632 0.000000612 31 6 0.000001078 0.000001363 0.000000497 32 1 0.000001967 -0.000001853 0.000000939 33 1 0.000002214 0.000000552 0.000001037 34 1 -0.000000342 -0.000000338 -0.000000158 35 1 0.000000217 0.000001608 0.000000094 36 1 -0.000000696 0.000000730 -0.000000333 37 1 -0.000000960 -0.000000499 -0.000000457 38 1 -0.000001547 -0.000001722 -0.000000744 39 1 -0.000001973 -0.000002242 -0.000000927 40 1 -0.000001391 -0.000001004 -0.000000663 41 1 -0.000000004 -0.000000090 -0.000000004 42 1 0.000001258 0.000001486 0.000000594 43 1 0.000001696 0.000002114 0.000000794 44 1 0.000001205 0.000000730 0.000000573 45 1 0.000000737 -0.000000113 0.000000342 46 1 -0.000001097 0.000000815 -0.000000511 47 1 -0.000001076 0.000001780 -0.000000514 48 1 -0.000000598 0.000001561 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001113 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 0.000000029 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.14D-11 DEPred=-1.81D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.14688545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24597 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 -0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 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-0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-3.103531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900734 8.092278 6.695091 2 9 0 -1.721941 11.017717 3.033576 3 9 0 2.311668 9.208266 -0.085592 4 8 0 1.182230 8.320710 4.471587 5 7 0 1.081390 11.279526 4.988727 6 7 0 2.355806 11.068378 5.374955 7 7 0 2.181707 13.006220 4.224081 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565068 4.010563 12.040688 10 6 0 2.971533 12.130608 4.894055 11 6 0 0.999585 12.431906 4.301573 12 6 0 0.044973 10.310219 5.235654 13 6 0 0.064274 9.133272 4.230943 14 6 0 -1.252585 8.310145 4.388833 15 6 0 -1.247092 7.079956 3.480820 16 6 0 -1.420931 7.886519 5.817139 17 6 0 -2.169449 7.369953 8.065334 18 6 0 -0.874239 7.027264 7.792966 19 6 0 2.814070 4.523593 11.322374 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192570 6.308583 10.084386 22 6 0 0.700480 5.696687 10.942106 23 6 0 1.887086 5.154659 10.438776 24 6 0 2.164396 5.234406 9.071838 25 6 0 1.261888 5.845975 8.221764 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217010 9.191701 1.985631 28 6 0 1.306601 9.651804 0.684943 29 6 0 0.400630 10.547853 0.149010 30 6 0 -0.631537 11.001408 0.958249 31 6 0 -0.717790 10.539234 2.255862 32 1 0 4.028157 12.282139 5.038549 33 1 0 0.071187 12.800428 3.897908 34 1 0 1.026351 7.880752 5.322889 35 1 0 -2.084117 8.960754 4.117931 36 1 0 -2.727443 7.222440 8.973517 37 1 0 -1.096432 6.741384 10.489462 38 1 0 0.491411 5.641111 12.000456 39 1 0 3.081927 4.815741 8.684660 40 1 0 1.469430 5.903033 7.163676 41 1 0 1.944180 8.496015 2.372369 42 1 0 0.507741 10.883000 -0.871666 43 1 0 -1.364381 11.708318 0.598533 44 1 0 -0.909871 10.827901 5.198373 45 1 0 0.190831 9.913832 6.237838 46 1 0 -0.389470 6.452576 3.715207 47 1 0 -2.156681 6.498628 3.621132 48 1 0 -1.184068 7.378489 2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832643 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654755 4.216151 4.778207 0.000000 5 N 5.378433 3.427802 5.617153 3.005361 0.000000 6 N 6.183133 4.702409 5.768842 3.121383 1.348293 7 N 7.488920 4.539814 5.745836 4.797314 2.185601 8 N 2.551584 5.223645 7.403761 2.809680 4.514974 9 N 9.329652 12.576993 13.252690 9.030315 10.427686 10 C 7.350875 5.169972 5.811402 4.230296 2.075077 11 C 6.306645 3.318802 5.600057 4.118761 1.344191 12 C 3.965654 2.910616 5.887942 2.415635 1.440378 13 C 3.993365 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753780 3.991424 5.469348 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296554 17 C 1.712920 6.230974 9.481424 5.005268 5.942914 18 C 2.538949 6.268501 8.773736 4.115049 5.456187 19 C 8.173508 11.465305 12.342619 8.000893 9.421247 20 C 3.976222 7.543760 9.507660 4.791884 6.230382 21 C 4.690739 8.615616 10.867742 6.119007 7.231804 22 C 6.061743 9.834955 11.684915 6.998943 8.170429 23 C 6.750407 10.111257 11.286023 6.791763 8.238093 24 C 6.282667 9.220136 9.983575 5.626032 7.374834 25 C 4.970314 7.909959 9.023259 4.493828 6.325234 26 C 5.199215 2.365593 3.614185 2.346011 2.877622 27 C 6.351658 3.615239 2.342758 2.634352 3.660054 28 C 7.500378 4.068644 1.341868 4.015713 4.606816 29 C 7.731755 3.612035 2.345549 4.925011 4.941825 30 C 6.820825 2.344404 3.601030 4.776969 4.388191 31 C 5.519021 1.357241 4.053578 3.666246 3.354643 32 H 8.264901 6.219510 6.217062 4.910567 3.113062 33 H 6.230828 2.672159 5.813059 4.650956 2.126861 34 H 4.165295 4.757585 5.715417 0.970864 3.415606 35 H 2.839519 2.353315 6.087182 3.347200 4.019381 36 H 2.444969 7.120257 10.554790 6.062929 6.844392 37 H 4.413351 8.617918 11.381230 6.625812 7.456254 38 H 6.757349 10.686990 12.732262 8.021306 9.016881 39 H 7.105371 9.668319 9.838947 5.800314 7.709902 40 H 4.910265 7.307706 8.011605 3.629737 5.812715 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901738 43 H 7.252872 2.556210 4.497958 5.741225 5.043754 44 H 3.699639 2.319878 6.397016 3.345311 2.052568 45 H 3.617307 3.891600 6.706828 2.576927 2.053897 46 H 4.227857 4.804228 5.416276 2.555831 5.204299 47 H 3.541548 4.577815 6.406877 3.897638 5.934004 48 H 4.647236 3.726990 4.682561 3.260522 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676379 0.000000 9 N 9.782998 11.997286 7.608336 0.000000 10 C 1.318605 1.356241 6.131505 10.833364 0.000000 11 C 2.202429 1.316532 5.757188 11.721545 2.080961 12 C 2.436013 3.585712 3.288425 9.918933 3.463417 13 C 3.210065 4.413989 2.959538 9.974458 4.227990 14 C 4.647663 5.820192 2.465138 10.012346 5.717899 15 C 5.698783 6.886923 3.135383 10.288314 6.730759 16 C 4.958175 6.459735 1.300751 8.866555 6.177226 17 C 6.433849 8.090444 2.300817 7.744265 7.690939 18 C 5.710566 7.604187 1.376174 6.844785 7.016963 19 C 8.855281 11.078836 6.466606 1.158954 9.960660 20 C 6.186060 8.270710 2.455428 5.378700 7.481497 21 C 7.164399 9.210793 3.726578 4.819529 8.417070 22 C 7.911279 10.037688 4.865505 3.500823 9.117672 23 C 7.799618 10.017796 5.071412 2.586639 8.976849 24 C 6.909327 9.159811 4.230095 3.503391 8.103267 25 C 6.047683 8.252070 2.851315 4.822609 7.313901 26 C 3.657753 4.167875 4.416632 11.330322 4.285462 27 C 4.038105 4.526793 5.178829 11.552564 4.491599 28 C 5.010362 4.954131 6.520973 12.879333 5.160726 29 C 5.603942 5.081536 7.184859 13.934197 5.624065 30 C 5.332542 4.753869 6.661157 13.758774 5.454153 31 C 4.410865 4.285673 5.338138 12.518356 4.806625 32 H 2.093596 2.144069 6.857727 10.847275 1.077169 33 H 3.225081 2.145468 6.092306 12.480937 3.138945 34 H 3.454145 5.367742 1.993138 8.157958 4.693497 35 H 5.072978 5.879993 3.315346 10.917315 6.017470 36 H 7.319857 8.950363 3.339854 7.701908 8.556311 37 H 7.536511 9.447188 4.069767 5.620790 8.769302 38 H 8.765184 10.843152 5.823341 3.479609 9.938084 39 H 7.111741 9.369691 4.865097 3.484920 8.239427 40 H 5.537686 7.720352 2.495061 5.635458 6.796336 41 H 3.975174 4.881312 4.934003 10.780675 4.541434 42 H 6.516900 5.768610 8.253554 14.943444 6.392991 43 H 6.087982 5.234872 7.413552 14.645061 6.118006 44 H 3.279277 3.905403 3.766908 10.645114 4.105479 45 H 2.600896 4.193050 2.688215 8.939079 3.801599 46 H 5.621114 7.058339 2.928431 9.534959 6.702691 47 H 6.657406 7.844356 3.442940 10.479399 7.722572 48 H 5.897779 6.796856 4.135524 11.231580 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059181 4.642836 4.775077 3.904005 4.685361 18 C 6.701581 4.261759 4.243122 3.657464 4.328556 19 C 10.729651 8.843138 8.893756 8.885361 9.193367 20 C 7.539971 5.241858 5.256240 4.914150 5.440382 21 C 8.506306 6.291242 6.504431 6.129372 6.731576 22 C 9.463050 7.367358 7.566676 7.320520 7.834364 23 C 9.560922 7.552858 7.595340 7.511087 7.870387 24 C 8.712991 6.706127 6.560940 6.562504 6.804689 25 C 7.668845 5.507015 5.307283 5.204427 5.504020 26 C 3.275490 2.527000 1.516899 2.515761 3.005632 27 C 3.988708 3.631446 2.524607 3.556884 3.573074 28 C 4.572006 4.768037 3.792937 4.697690 4.577410 29 C 4.599150 5.104597 4.333169 5.071150 5.083528 30 C 3.985562 4.385385 3.832051 4.404261 4.703197 31 C 3.273609 3.084382 2.547410 3.131200 3.707733 32 H 3.120547 4.448940 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682253 4.707018 5.885203 34 H 4.664419 2.621645 1.920090 2.500078 3.033651 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928198 5.585006 5.825544 4.937371 5.690471 37 H 8.664022 6.453053 6.799810 6.301036 7.018432 38 H 10.278420 8.231794 8.528948 8.252397 8.813448 39 H 9.030701 7.162962 6.898035 7.032281 7.137718 40 H 7.144128 5.016935 4.583648 4.572013 4.725259 41 H 4.483897 3.885450 2.719273 3.784176 3.663073 42 H 5.422492 6.151551 5.412470 6.114833 6.040423 43 H 4.452462 5.044190 4.676144 5.091803 5.453721 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018464 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192384 5.727612 10.276216 6.743219 27 C 4.831427 7.193724 6.540890 10.560142 7.378069 28 C 6.074133 8.471124 7.884685 11.904870 8.754093 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825332 8.127934 7.909873 12.698401 9.050878 31 C 4.495998 6.775074 6.558805 11.439563 7.717105 32 H 7.044164 8.467663 7.696364 10.057609 7.993651 33 H 5.482368 7.202635 7.028138 11.452165 8.019006 34 H 2.496700 4.242059 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572130 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113355 6.283597 9.830536 6.939752 42 H 7.578837 9.968892 9.583966 13.944741 10.595664 43 H 6.468631 8.673100 8.597231 13.567627 9.808980 44 H 3.048898 4.665127 4.601959 9.545440 5.747026 45 H 2.623883 3.921988 3.447474 7.860571 4.309535 46 H 2.745582 4.788895 4.146490 8.476593 5.019935 47 H 2.700003 4.528830 4.396397 9.376473 5.559556 48 H 3.427346 5.714991 5.377459 10.154025 6.477999 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055350 9.014338 7.910048 6.698278 27 C 8.711436 9.628103 9.391611 8.171417 7.077093 28 C 10.088318 11.009983 10.756325 9.517837 8.443341 29 C 10.818271 11.837004 11.712189 10.533777 9.381833 30 C 10.271401 11.383837 11.419647 10.339530 9.106163 31 C 8.914037 10.045526 10.136030 9.105258 7.844603 32 H 8.885853 9.449529 9.194977 8.331360 7.694759 33 H 8.971406 10.023965 10.224393 9.401902 8.275138 34 H 5.160362 6.037544 5.860439 4.727887 3.549545 35 H 6.797834 8.060861 8.379135 7.515100 6.143211 36 H 2.914574 4.237207 5.264654 5.281291 4.286554 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296130 9.100738 8.731256 7.454493 6.457837 42 H 11.893309 12.903496 12.753140 11.555275 10.422611 43 H 10.977782 12.140547 12.261846 11.232128 9.968852 44 H 6.694168 7.868485 8.214041 7.466059 6.219085 45 H 5.285901 6.338312 6.570761 5.815802 4.650870 46 H 6.373848 7.347614 7.216209 6.058025 4.837768 47 H 6.757773 7.899566 8.039812 7.069665 5.768742 48 H 7.786300 8.873265 8.855663 7.735918 6.465837 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174328 5.768831 6.330426 6.324703 33 H 3.350748 4.241771 4.665107 4.385984 3.517370 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235586 8.262399 9.532879 9.935549 9.105929 37 H 8.310952 9.147196 10.505889 11.120042 10.450261 38 H 10.030600 10.650348 12.032914 12.827359 12.325751 39 H 8.136464 8.216077 9.514975 10.625619 10.571174 40 H 5.880811 6.139316 7.486907 8.480697 8.301495 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042317 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903756 4.150578 0.000000 34 H 4.417716 5.335157 5.210194 0.000000 35 H 2.797454 7.017053 4.408723 3.506186 0.000000 36 H 7.756721 9.312500 8.044133 5.277446 5.197338 37 H 9.075197 9.309878 9.029060 5.700688 6.818910 38 H 10.973190 10.250852 10.820522 7.063431 8.932389 39 H 9.408808 8.362809 9.784312 4.992112 8.045132 40 H 7.096825 7.194181 7.758504 2.737917 5.590521 41 H 3.357738 5.078013 4.935924 3.150639 4.414765 42 H 3.376615 7.020083 5.159064 6.903257 5.942123 43 H 2.128750 7.008743 3.760244 6.533407 4.522531 44 H 2.962869 5.150192 2.558231 3.528477 2.456104 45 H 4.131931 4.666074 3.717798 2.380892 3.252345 46 H 4.351810 7.433065 6.367166 2.574660 3.053682 47 H 4.501207 8.585470 6.689745 3.864963 2.512796 48 H 3.200024 7.614896 5.754167 3.670516 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843712 10.146974 7.394856 5.468598 42 H 10.990620 12.198425 13.898532 11.608679 9.502191 43 H 9.597989 11.071256 13.048326 11.517930 9.210479 44 H 5.527624 6.688052 8.668028 8.014656 5.811869 45 H 4.821188 5.458734 7.180130 6.351056 4.310279 46 H 5.805913 6.817164 8.371367 6.278955 3.955938 47 H 5.431178 6.953920 8.829541 7.477595 5.104217 48 H 6.719097 8.079157 9.864363 7.988296 5.618674 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380056 6.439957 6.187644 4.649093 4.322118 47 H 4.729273 6.819611 6.074926 4.773346 4.901182 48 H 3.322475 5.107257 4.707017 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674428552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276142355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000006 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000152 0.000001411 -0.000000121 2 9 0.000001339 0.000001686 0.000000608 3 9 0.000000378 0.000000342 0.000000174 4 8 -0.000000108 -0.000000198 -0.000000040 5 7 0.000001470 -0.000000196 0.000000598 6 7 0.000001449 -0.000001100 0.000000712 7 7 0.000002272 -0.000000757 0.000001087 8 7 -0.000000601 0.000000141 -0.000000303 9 7 -0.000002331 -0.000003399 -0.000001055 10 6 0.000001915 -0.000001249 0.000000917 11 6 0.000002039 0.000000058 0.000000995 12 6 0.000000932 0.000000160 0.000000418 13 6 0.000000349 0.000000450 0.000000144 14 6 -0.000000121 0.000001127 -0.000000035 15 6 -0.000000773 0.000001314 -0.000000358 16 6 -0.000000487 0.000000872 -0.000000267 17 6 -0.000000588 0.000000688 -0.000000313 18 6 -0.000000834 0.000000006 -0.000000231 19 6 -0.000002309 -0.000002667 -0.000001166 20 6 -0.000001129 -0.000000658 -0.000000535 21 6 -0.000001186 -0.000000859 -0.000000577 22 6 -0.000001420 -0.000001575 -0.000000716 23 6 -0.000001728 -0.000002105 -0.000000786 24 6 -0.000001779 -0.000001901 -0.000000763 25 6 -0.000001411 -0.000001202 -0.000000639 26 6 0.000000595 0.000000761 0.000000247 27 6 0.000000357 0.000000411 0.000000162 28 6 0.000000608 0.000000666 0.000000299 29 6 0.000001078 0.000001297 0.000000505 30 6 0.000001312 0.000001634 0.000000624 31 6 0.000001062 0.000001351 0.000000516 32 1 0.000001998 -0.000001860 0.000000952 33 1 0.000002304 0.000000513 0.000001093 34 1 -0.000000340 -0.000000323 -0.000000159 35 1 0.000000247 0.000001603 0.000000115 36 1 -0.000000672 0.000000750 -0.000000328 37 1 -0.000000938 -0.000000467 -0.000000450 38 1 -0.000001535 -0.000001688 -0.000000728 39 1 -0.000002002 -0.000002273 -0.000000928 40 1 -0.000001407 -0.000001048 -0.000000664 41 1 -0.000000012 -0.000000075 -0.000000004 42 1 0.000001262 0.000001492 0.000000585 43 1 0.000001693 0.000002113 0.000000792 44 1 0.000001227 0.000000714 0.000000570 45 1 0.000000738 -0.000000113 0.000000370 46 1 -0.000001099 0.000000812 -0.000000522 47 1 -0.000001066 0.000001787 -0.000000515 48 1 -0.000000595 0.000001556 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001114 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 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= 4.73D-11 DEPred=-3.10D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.04641149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.800053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900717 8.092302 6.695094 2 9 0 -1.721950 11.017698 3.033569 3 9 0 2.311695 9.208297 -0.085580 4 8 0 1.182239 8.320717 4.471591 5 7 0 1.081367 11.279536 4.988730 6 7 0 2.355787 11.068400 5.374955 7 7 0 2.181662 13.006246 4.224089 8 7 0 -0.474761 7.323544 6.509805 9 7 0 3.565050 4.010526 12.040683 10 6 0 2.971501 12.130639 4.894058 11 6 0 0.999547 12.431917 4.301582 12 6 0 0.044962 10.310215 5.235654 13 6 0 0.064278 9.133270 4.230942 14 6 0 -1.252576 8.310131 4.388826 15 6 0 -1.247067 7.079940 3.480817 16 6 0 -1.420925 7.886511 5.817133 17 6 0 -2.169434 7.369980 8.065339 18 6 0 -0.874232 7.027268 7.792964 19 6 0 2.814056 4.523563 11.322369 20 6 0 0.071306 6.388393 8.713536 21 6 0 -0.192528 6.308658 10.084395 22 6 0 0.700517 5.696753 10.942116 23 6 0 1.887078 5.154639 10.438772 24 6 0 2.164350 5.234310 9.071822 25 6 0 1.261848 5.845889 8.221749 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217025 9.191714 1.985636 28 6 0 1.306619 9.651822 0.684950 29 6 0 0.400641 10.547863 0.149014 30 6 0 -0.631535 11.001405 0.958248 31 6 0 -0.717791 10.539227 2.255860 32 1 0 4.028123 12.282182 5.038551 33 1 0 0.071144 12.800430 3.897920 34 1 0 1.026359 7.880753 5.322889 35 1 0 -2.084112 8.960733 4.117917 36 1 0 -2.727423 7.222480 8.973527 37 1 0 -1.096353 6.741530 10.489479 38 1 0 0.491479 5.641238 12.000475 39 1 0 3.081846 4.815578 8.684634 40 1 0 1.469359 5.902889 7.163651 41 1 0 1.944201 8.496035 2.372376 42 1 0 0.507754 10.883013 -0.871660 43 1 0 -1.364385 11.708308 0.598530 44 1 0 -0.909888 10.827886 5.198372 45 1 0 0.190823 9.913829 6.237838 46 1 0 -0.389444 6.452564 3.715216 47 1 0 -2.156654 6.498608 3.621120 48 1 0 -1.184031 7.378469 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832618 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654747 4.216150 4.778208 0.000000 5 N 5.378395 3.427798 5.617149 3.005365 0.000000 6 N 6.183102 4.702403 5.768828 3.121385 1.348293 7 N 7.488877 4.539807 5.745831 4.797320 2.185601 8 N 2.551585 5.223645 7.403765 2.809683 4.514984 9 N 9.329649 12.577000 13.252697 9.030321 10.427714 10 C 7.350839 5.169965 5.811388 4.230301 2.075077 11 C 6.306601 3.318798 5.600059 4.118768 1.344191 12 C 3.965619 2.910616 5.887940 2.415635 1.440378 13 C 3.993351 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790599 2.436244 3.824204 15 C 3.753800 3.991426 5.469358 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296549 17 C 1.712920 6.230955 9.481425 5.005261 5.942883 18 C 2.538949 6.268492 8.773738 4.115046 5.456178 19 C 8.173506 11.465310 12.342626 8.000898 9.421272 20 C 3.976221 7.543756 9.507663 4.791884 6.230384 21 C 4.690739 8.615587 10.867725 6.118982 7.231752 22 C 6.061743 9.834933 11.684901 6.998924 8.170392 23 C 6.750405 10.111259 11.286028 6.791767 8.238112 24 C 6.282663 9.220163 9.983601 5.626062 7.374907 25 C 4.970311 7.909985 9.023286 4.493862 6.325307 26 C 5.199204 2.365593 3.614185 2.346011 2.877620 27 C 6.351654 3.615239 2.342758 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606811 29 C 7.731747 3.612035 2.345549 4.925012 4.941820 30 C 6.820812 2.344404 3.601030 4.776970 4.388186 31 C 5.519005 1.357241 4.053578 3.666246 3.354639 32 H 8.264869 6.219503 6.217042 4.910571 3.113061 33 H 6.230779 2.672158 5.813069 4.650964 2.126861 34 H 4.165289 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353311 6.087182 3.347200 4.019380 36 H 2.444970 7.120236 10.554791 6.062921 6.844355 37 H 4.413351 8.617863 11.381195 6.625767 7.456152 38 H 6.757350 10.686954 12.732236 8.021275 9.016814 39 H 7.105368 9.668365 9.838992 5.800366 7.710018 40 H 4.910259 7.307756 8.011654 3.629810 5.812843 41 H 6.505545 4.498513 2.585328 2.240094 3.916332 42 H 8.755656 4.498949 2.583950 5.964111 5.901731 43 H 7.252855 2.556210 4.497958 5.741225 5.043749 44 H 3.699594 2.319880 6.397016 3.345311 2.052568 45 H 3.617273 3.891602 6.706824 2.576925 2.053897 46 H 4.227873 4.804233 5.416296 2.555833 5.204304 47 H 3.541583 4.577811 6.406886 3.897639 5.934004 48 H 4.647256 3.726997 4.682565 3.260513 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829476 6.676390 0.000000 9 N 9.783038 11.997327 7.608336 0.000000 10 C 1.318605 1.356241 6.131519 10.833411 0.000000 11 C 2.202429 1.316532 5.757197 11.721575 2.080961 12 C 2.436013 3.585712 3.288431 9.918947 3.463417 13 C 3.210064 4.413990 2.959541 9.974465 4.227989 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886925 3.135373 10.288298 6.730760 16 C 4.958174 6.459730 1.300751 8.866554 6.177224 17 C 6.433825 8.090410 2.300817 7.744262 7.690911 18 C 5.710564 7.604178 1.376174 6.844784 7.016959 19 C 8.855317 11.078872 6.466605 1.158954 9.960702 20 C 6.186069 8.270714 2.455428 5.378699 7.481507 21 C 7.164348 9.210736 3.726573 4.819529 8.417016 22 C 7.911244 10.037647 4.865501 3.500823 9.117635 23 C 7.799647 10.017823 5.071411 2.586639 8.976882 24 C 6.909420 9.159901 4.230099 3.503390 8.103367 25 C 6.047773 8.252154 2.851320 4.822609 7.313995 26 C 3.657746 4.167874 4.416634 11.330329 4.285455 27 C 4.038095 4.526792 5.178833 11.552571 4.491590 28 C 5.010348 4.954126 6.520976 12.879340 5.160713 29 C 5.603928 5.081527 7.184861 13.934204 5.624050 30 C 5.332530 4.753860 6.661158 13.758782 5.454139 31 C 4.410857 4.285666 5.338139 12.518363 4.806616 32 H 2.093596 2.144069 6.857744 10.847331 1.077169 33 H 3.225082 2.145468 6.092310 12.480961 3.138945 34 H 3.454155 5.367752 1.993142 8.157963 4.693507 35 H 5.072978 5.879989 3.315347 10.917316 6.017468 36 H 7.319825 8.950320 3.339854 7.701902 8.556274 37 H 7.536407 9.447071 4.069757 5.620791 8.769188 38 H 8.765115 10.843073 5.823335 3.479608 9.938008 39 H 7.111886 9.369836 4.865103 3.484919 8.239585 40 H 5.537842 7.720497 2.495071 5.635459 6.796496 41 H 3.975165 4.881314 4.934007 10.780682 4.541428 42 H 6.516885 5.768600 8.253556 14.943452 6.392975 43 H 6.087971 5.234861 7.413553 14.645069 6.117992 44 H 3.279278 3.905402 3.766909 10.645125 4.105478 45 H 2.600898 4.193050 2.688224 8.939094 3.801600 46 H 5.621118 7.058348 2.928414 9.534934 6.702698 47 H 6.657406 7.844355 3.442933 10.479384 7.722572 48 H 5.897772 6.796855 4.135514 11.231560 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477732 17 C 7.059144 4.642807 4.775066 3.904006 4.685374 18 C 6.701569 4.261748 4.243117 3.657463 4.328555 19 C 10.729676 8.843151 8.893762 8.885359 9.193351 20 C 7.539971 5.241856 5.256239 4.914149 5.440376 21 C 8.506249 6.291197 6.504405 6.129364 6.731580 22 C 9.463009 7.367326 7.566656 7.320513 7.834364 23 C 9.560941 7.552867 7.595344 7.511085 7.870374 24 C 8.713065 6.706176 6.560968 6.562508 6.804664 25 C 7.668917 5.507067 5.307314 5.204432 5.503995 26 C 3.275492 2.526999 1.516899 2.515762 3.005636 27 C 3.988711 3.631445 2.524608 3.556886 3.573081 28 C 4.572007 4.768036 3.792937 4.697692 4.577419 29 C 4.599149 5.104595 4.333169 5.071152 5.083537 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707738 32 H 3.120547 4.448940 5.126397 6.639662 7.570831 33 H 1.077347 2.826904 3.682257 4.707017 5.885207 34 H 4.664428 2.621648 1.920091 2.500077 3.033644 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928153 5.584973 5.825532 4.937372 5.690487 37 H 8.663912 6.452968 6.799762 6.301022 7.018445 38 H 10.278347 8.231739 8.528917 8.252388 8.813454 39 H 9.030822 7.163041 6.898083 7.032288 7.137684 40 H 7.144255 5.017031 4.583709 4.572023 4.725218 41 H 4.483902 3.885449 2.719273 3.784179 3.663080 42 H 5.422490 6.151549 5.412470 6.114835 6.040432 43 H 4.452457 5.044189 4.676144 5.091803 5.453727 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207091 46 H 6.166505 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712548 3.018468 2.496353 3.709270 1.398292 22 C 5.963305 4.394559 3.763942 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192375 5.727608 10.276222 6.743219 27 C 4.831429 7.193720 6.540890 10.560148 7.378071 28 C 6.074135 8.471121 7.884685 11.904877 8.754094 29 C 6.521385 8.909121 8.511749 12.921324 9.526841 30 C 5.825329 8.127923 7.909868 12.698407 9.050876 31 C 4.495994 6.775061 6.558800 11.439569 7.717103 32 H 7.044164 8.467638 7.696363 10.057659 7.993665 33 H 5.482358 7.202594 7.028123 11.452185 8.019002 34 H 2.496700 4.242053 3.231401 7.103544 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821529 2.724501 2.720694 4.572131 2.154555 38 H 6.850713 5.055126 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667326 3.396753 40 H 3.755211 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113355 6.283599 9.830542 6.939755 42 H 7.578838 9.968887 9.583964 13.944747 10.595664 43 H 6.468628 8.673087 8.597225 13.567632 9.808977 44 H 3.048887 4.665090 4.601943 9.545448 5.747018 45 H 2.623879 3.921956 3.447462 7.860584 4.309532 46 H 2.745580 4.788903 4.146484 8.476570 5.019921 47 H 2.700008 4.528856 4.396405 9.376460 5.559556 48 H 3.427346 5.715003 5.377458 10.154006 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012762 9.055331 9.014342 7.910076 6.698307 27 C 8.711415 9.628087 9.391616 8.171444 7.077122 28 C 10.088298 11.009967 10.756330 9.517864 8.443368 29 C 10.818249 11.836986 11.712194 10.533803 9.381859 30 C 10.271376 11.383818 11.419650 10.339557 9.106189 31 C 8.914011 10.045506 10.136034 9.105285 7.844630 32 H 8.885800 9.449493 9.195017 8.331472 7.694862 33 H 8.971349 10.023923 10.224406 9.401965 8.275199 34 H 5.160340 6.037527 5.860443 4.727915 3.549579 35 H 6.797827 8.060856 8.379135 7.515107 6.143218 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296112 9.100723 8.731262 7.454521 6.457867 42 H 11.893287 12.903478 12.753144 11.555302 10.422637 43 H 10.977755 12.140526 12.261849 11.232155 9.968878 44 H 6.694121 7.868451 8.214045 7.466100 6.219127 45 H 5.285851 6.338276 6.570770 5.815856 4.650929 46 H 6.373847 7.347608 7.216188 6.057989 4.837732 47 H 6.757796 7.899581 8.039801 7.069631 5.768707 48 H 7.786300 8.873260 8.855647 7.735892 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174617 5.174316 5.768814 6.330407 6.324687 33 H 3.350755 4.241781 4.665116 4.385992 3.517374 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936684 4.874415 4.944205 4.032100 36 H 7.235576 8.262395 9.532875 9.935542 9.105917 37 H 8.310906 9.147156 10.505849 11.119999 10.450213 38 H 10.030569 10.650319 12.032886 12.827328 12.325718 39 H 8.136511 8.216124 9.515021 10.625665 10.571220 40 H 5.880867 6.139372 7.486959 8.480747 8.301545 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359576 3.615955 4.721694 5.487577 5.324606 47 H 3.997810 4.616204 5.527939 5.915382 5.449042 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335168 5.210202 0.000000 35 H 2.797451 7.017051 4.408719 3.506187 0.000000 36 H 7.756706 9.312466 8.044085 5.277439 5.197339 37 H 9.075147 9.309764 9.028952 5.700648 6.818895 38 H 10.973156 10.250775 10.820449 7.063404 8.932381 39 H 9.408854 8.362986 9.784417 4.992159 8.045143 40 H 7.096877 7.194352 7.758613 2.737991 5.590533 41 H 3.357738 5.078004 4.935933 3.150640 4.414766 42 H 3.376615 7.020061 5.159071 6.903257 5.942122 43 H 2.128750 7.008727 3.760246 6.533407 4.522528 44 H 2.962871 5.150192 2.558228 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252351 46 H 4.351821 7.433072 6.367176 2.574652 3.053682 47 H 4.501207 8.585471 6.689744 3.864960 2.512793 48 H 3.200031 7.614889 5.754174 3.670504 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843676 10.146948 7.394904 5.468656 42 H 10.990614 12.198382 13.898501 11.608724 9.502239 43 H 9.597974 11.071206 13.048292 11.517976 9.210527 44 H 5.527584 6.687965 8.667973 8.014724 5.811947 45 H 4.821153 5.458640 7.180071 6.351141 4.310386 46 H 5.805924 6.817174 8.371367 6.278909 3.955881 47 H 5.431209 6.953963 8.829569 7.477543 5.104153 48 H 6.719112 8.079165 9.864364 7.988261 5.618638 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380073 6.439975 6.187656 4.649092 4.322116 47 H 4.729280 6.819615 6.074926 4.773342 4.901183 48 H 3.322473 5.107266 4.707027 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392642 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678052940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279766643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000031 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3008 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2402 2140. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000363 0.000001393 -0.000000114 2 9 0.000001298 0.000001724 0.000000626 3 9 0.000000333 0.000000340 0.000000194 4 8 -0.000000086 -0.000000192 -0.000000070 5 7 0.000001454 -0.000000423 0.000000831 6 7 0.000001172 -0.000000996 0.000000542 7 7 0.000002529 -0.000000564 0.000001182 8 7 -0.000000668 0.000000145 -0.000000309 9 7 -0.000002447 -0.000003345 -0.000001164 10 6 0.000001912 -0.000001201 0.000000859 11 6 0.000002099 -0.000000227 0.000000938 12 6 0.000000997 0.000000344 0.000000496 13 6 0.000000235 0.000000392 0.000000162 14 6 -0.000000058 0.000001137 -0.000000074 15 6 -0.000000785 0.000001325 -0.000000384 16 6 -0.000000179 0.000000820 0.000000037 17 6 -0.000000628 0.000000681 -0.000000290 18 6 -0.000000728 0.000000144 -0.000000563 19 6 -0.000002117 -0.000002734 -0.000000989 20 6 -0.000001146 -0.000000682 -0.000000580 21 6 -0.000001166 -0.000000907 -0.000000443 22 6 -0.000001514 -0.000001587 -0.000000740 23 6 -0.000001758 -0.000002105 -0.000000833 24 6 -0.000001753 -0.000001843 -0.000000751 25 6 -0.000001373 -0.000001190 -0.000000713 26 6 0.000000619 0.000000699 0.000000301 27 6 0.000000351 0.000000384 0.000000202 28 6 0.000000640 0.000000689 0.000000222 29 6 0.000001085 0.000001278 0.000000521 30 6 0.000001319 0.000001642 0.000000619 31 6 0.000001086 0.000001375 0.000000463 32 1 0.000001999 -0.000001849 0.000000935 33 1 0.000002238 0.000000548 0.000001039 34 1 -0.000000333 -0.000000360 -0.000000164 35 1 0.000000217 0.000001615 0.000000102 36 1 -0.000000734 0.000000748 -0.000000320 37 1 -0.000000978 -0.000000524 -0.000000444 38 1 -0.000001557 -0.000001727 -0.000000735 39 1 -0.000001968 -0.000002236 -0.000000935 40 1 -0.000001383 -0.000001006 -0.000000636 41 1 -0.000000013 -0.000000090 0.000000004 42 1 0.000001258 0.000001486 0.000000592 43 1 0.000001695 0.000002116 0.000000790 44 1 0.000001222 0.000000734 0.000000584 45 1 0.000000726 -0.000000140 0.000000320 46 1 -0.000001080 0.000000830 -0.000000506 47 1 -0.000001060 0.000001778 -0.000000505 48 1 -0.000000608 0.000001561 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000047 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.36D-11 DEPred=-2.80D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.85143015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905171D-03 Quartic linear search produced a step of -0.33690. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 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0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 0.00000 2.09660 A59 2.09269 0.00000 -0.00000 0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 0.00000 2.08060 A65 2.09493 0.00000 -0.00000 0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 -0.00000 0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 -0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 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0.00001 -3.14014 D28 0.01029 0.00000 -0.00000 0.00000 0.00000 0.01030 D29 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D30 1.23290 -0.00000 -0.00000 -0.00000 -0.00000 1.23290 D31 -2.93659 -0.00000 -0.00000 -0.00000 -0.00000 -2.93660 D32 -0.82672 -0.00000 -0.00000 -0.00000 -0.00000 -0.82672 D33 -2.93929 -0.00000 -0.00000 -0.00000 -0.00000 -2.93929 D34 -0.82560 -0.00000 -0.00000 -0.00000 -0.00000 -0.82560 D35 1.28428 -0.00000 -0.00000 -0.00000 -0.00000 1.28428 D36 -0.85596 -0.00000 -0.00000 -0.00000 -0.00000 -0.85596 D37 1.25774 -0.00000 -0.00000 -0.00000 -0.00000 1.25774 D38 -2.91557 0.00000 -0.00000 -0.00000 -0.00000 -2.91557 D39 -0.97090 0.00000 -0.00000 0.00000 -0.00000 -0.97090 D40 1.15430 -0.00000 -0.00000 -0.00000 -0.00000 1.15429 D41 -3.06637 0.00000 -0.00000 0.00000 -0.00000 -3.06637 D42 -3.07779 0.00000 -0.00000 0.00000 -0.00000 -3.07779 D43 -0.95259 -0.00000 -0.00000 -0.00000 -0.00000 -0.95259 D44 1.10993 0.00000 -0.00000 0.00000 -0.00000 1.10993 D45 1.08002 -0.00000 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0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 -0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 -0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-1.477577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092293 6.695093 2 9 0 -1.721947 11.017705 3.033571 3 9 0 2.311684 9.208284 -0.085584 4 8 0 1.182236 8.320716 4.471590 5 7 0 1.081375 11.279534 4.988729 6 7 0 2.355793 11.068394 5.374956 7 7 0 2.181678 13.006237 4.224086 8 7 0 -0.474762 7.323550 6.509808 9 7 0 3.565056 4.010538 12.040684 10 6 0 2.971512 12.130629 4.894058 11 6 0 0.999560 12.431914 4.301578 12 6 0 0.044966 10.310218 5.235654 13 6 0 0.064276 9.133272 4.230943 14 6 0 -1.252579 8.310136 4.388829 15 6 0 -1.247074 7.079946 3.480819 16 6 0 -1.420927 7.886515 5.817135 17 6 0 -2.169440 7.369969 8.065337 18 6 0 -0.874234 7.027266 7.792965 19 6 0 2.814060 4.523573 11.322370 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192542 6.308633 10.084392 22 6 0 0.700505 5.696731 10.942112 23 6 0 1.887081 5.154645 10.438773 24 6 0 2.164365 5.234341 9.071827 25 6 0 1.261860 5.845916 8.221753 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217019 9.191710 1.985635 28 6 0 1.306612 9.651815 0.684948 29 6 0 0.400637 10.547859 0.149012 30 6 0 -0.631536 11.001405 0.958248 31 6 0 -0.717791 10.539230 2.255860 32 1 0 4.028135 12.282168 5.038552 33 1 0 0.071160 12.800429 3.897913 34 1 0 1.026357 7.880754 5.322890 35 1 0 -2.084114 8.960740 4.117921 36 1 0 -2.727431 7.222462 8.973523 37 1 0 -1.096379 6.741483 10.489473 38 1 0 0.491457 5.641196 12.000469 39 1 0 3.081872 4.815631 8.684642 40 1 0 1.469382 5.902935 7.163659 41 1 0 1.944193 8.496029 2.372375 42 1 0 0.507749 10.883007 -0.871663 43 1 0 -1.364384 11.708311 0.598530 44 1 0 -0.909883 10.827893 5.198372 45 1 0 0.190825 9.913832 6.237838 46 1 0 -0.389451 6.452569 3.715216 47 1 0 -2.156662 6.498615 3.621124 48 1 0 -1.184040 7.378476 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378410 3.427800 5.617151 3.005363 0.000000 6 N 6.183114 4.702406 5.768835 3.121384 1.348293 7 N 7.488894 4.539811 5.745833 4.797317 2.185601 8 N 2.551585 5.223646 7.403763 2.809682 4.514980 9 N 9.329650 12.576998 13.252694 9.030318 10.427706 10 C 7.350853 5.169968 5.811395 4.230298 2.075077 11 C 6.306619 3.318800 5.600058 4.118764 1.344191 12 C 3.965632 2.910616 5.887941 2.415635 1.440378 13 C 3.993356 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753793 3.991426 5.469353 2.902186 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296551 17 C 1.712920 6.230963 9.481424 5.005264 5.942896 18 C 2.538949 6.268496 8.773737 4.115047 5.456182 19 C 8.173506 11.465309 12.342622 8.000896 9.421264 20 C 3.976222 7.543758 9.507661 4.791884 6.230385 21 C 4.690740 8.615597 10.867729 6.118990 7.231770 22 C 6.061743 9.834941 11.684905 6.998930 8.170405 23 C 6.750406 10.111259 11.286025 6.791766 8.238107 24 C 6.282664 9.220155 9.983592 5.626053 7.374884 25 C 4.970312 7.909977 9.023276 4.493851 6.325284 26 C 5.199208 2.365593 3.614185 2.346011 2.877621 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606814 29 C 7.731750 3.612035 2.345549 4.925012 4.941822 30 C 6.820817 2.344404 3.601030 4.776970 4.388188 31 C 5.519011 1.357241 4.053578 3.666246 3.354641 32 H 8.264881 6.219506 6.217052 4.910569 3.113062 33 H 6.230799 2.672158 5.813063 4.650959 2.126861 34 H 4.165291 4.757585 5.715417 0.970864 3.415611 35 H 2.839518 2.353314 6.087182 3.347201 4.019381 36 H 2.444970 7.120245 10.554790 6.062924 6.844371 37 H 4.413351 8.617882 11.381206 6.625781 7.456186 38 H 6.757349 10.686967 12.732243 8.021285 9.016837 39 H 7.105369 9.668351 9.838977 5.800349 7.709981 40 H 4.910261 7.307741 8.011637 3.629787 5.812803 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755659 4.498949 2.583950 5.964111 5.901735 43 H 7.252862 2.556210 4.497958 5.741225 5.043751 44 H 3.699612 2.319880 6.397017 3.345311 2.052568 45 H 3.617286 3.891601 6.706826 2.576926 2.053897 46 H 4.227866 4.804233 5.416289 2.555832 5.204301 47 H 3.541570 4.577813 6.406880 3.897638 5.934004 48 H 4.647249 3.726996 4.682561 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676386 0.000000 9 N 9.783025 11.997314 7.608335 0.000000 10 C 1.318605 1.356241 6.131514 10.833395 0.000000 11 C 2.202429 1.316532 5.757194 11.721566 2.080961 12 C 2.436013 3.585712 3.288430 9.918943 3.463417 13 C 3.210064 4.413989 2.959540 9.974463 4.227989 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698782 6.886924 3.135376 10.288301 6.730759 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433835 8.090424 2.300817 7.744262 7.690923 18 C 5.710565 7.604183 1.376174 6.844784 7.016961 19 C 8.855305 11.078860 6.466605 1.158954 9.960688 20 C 6.186066 8.270714 2.455428 5.378699 7.481504 21 C 7.164364 9.210755 3.726574 4.819529 8.417033 22 C 7.911255 10.037661 4.865502 3.500823 9.117647 23 C 7.799638 10.017815 5.071411 2.586639 8.976871 24 C 6.909390 9.159873 4.230098 3.503390 8.103335 25 C 6.047744 8.252128 2.851318 4.822609 7.313965 26 C 3.657749 4.167874 4.416633 11.330327 4.285458 27 C 4.038099 4.526792 5.178831 11.552568 4.491594 28 C 5.010355 4.954128 6.520974 12.879337 5.160719 29 C 5.603935 5.081531 7.184860 13.934201 5.624057 30 C 5.332536 4.753864 6.661157 13.758779 5.454146 31 C 4.410860 4.285669 5.338139 12.518361 4.806620 32 H 2.093596 2.144069 6.857737 10.847311 1.077169 33 H 3.225081 2.145468 6.092309 12.480954 3.138945 34 H 3.454151 5.367748 1.993140 8.157961 4.693503 35 H 5.072978 5.879992 3.315347 10.917316 6.017469 36 H 7.319838 8.950339 3.339854 7.701904 8.556290 37 H 7.536440 9.447110 4.069760 5.620791 8.769225 38 H 8.765137 10.843100 5.823336 3.479608 9.938032 39 H 7.111839 9.369789 4.865101 3.484919 8.239533 40 H 5.537792 7.720450 2.495068 5.635459 6.796445 41 H 3.975170 4.881313 4.934005 10.780679 4.541431 42 H 6.516892 5.768605 8.253555 14.943449 6.392983 43 H 6.087976 5.234866 7.413552 14.645066 6.117998 44 H 3.279277 3.905403 3.766910 10.645123 4.105479 45 H 2.600897 4.193050 2.688221 8.939091 3.801599 46 H 5.621116 7.058344 2.928418 9.534939 6.702695 47 H 6.657406 7.844355 3.442935 10.479388 7.722572 48 H 5.897773 6.796854 4.135516 11.231564 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059160 4.642819 4.775071 3.904006 4.685368 18 C 6.701575 4.261753 4.243119 3.657463 4.328554 19 C 10.729669 8.843148 8.893760 8.885359 9.193355 20 C 7.539972 5.241858 5.256239 4.914149 5.440377 21 C 8.506269 6.291212 6.504414 6.129366 6.731577 22 C 9.463024 7.367337 7.566663 7.320515 7.834363 23 C 9.560936 7.552865 7.595343 7.511085 7.870376 24 C 8.713042 6.706162 6.560959 6.562506 6.804670 25 C 7.668894 5.507051 5.307304 5.204430 5.504002 26 C 3.275490 2.526999 1.516899 2.515761 3.005634 27 C 3.988709 3.631445 2.524607 3.556885 3.573077 28 C 4.572006 4.768037 3.792937 4.697691 4.577414 29 C 4.599149 5.104596 4.333169 5.071151 5.083533 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570830 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664424 2.621648 1.920090 2.500077 3.033645 35 H 4.646700 2.757426 2.158268 1.090012 2.154976 36 H 7.928173 5.584987 5.825537 4.937372 5.690480 37 H 8.663949 6.452996 6.799777 6.301026 7.018440 38 H 10.278372 8.231758 8.528927 8.252391 8.813451 39 H 9.030783 7.163017 6.898068 7.032285 7.137693 40 H 7.144214 5.017002 4.583690 4.572020 4.725229 41 H 4.483899 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151550 5.412470 6.114834 6.040428 43 H 4.452459 5.044189 4.676144 5.091803 5.453725 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166501 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935159 3.752753 2.447905 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276220 6.743219 27 C 4.831428 7.193721 6.540890 10.560145 7.378070 28 C 6.074134 8.471122 7.884685 11.904874 8.754093 29 C 6.521385 8.909123 8.511749 12.921322 9.526841 30 C 5.825330 8.127927 7.909870 12.698405 9.050877 31 C 4.495996 6.775066 6.558802 11.439567 7.717104 32 H 7.044163 8.467648 7.696363 10.057641 7.993660 33 H 5.482363 7.202612 7.028130 11.452180 8.019005 34 H 2.496700 4.242055 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821532 2.724498 2.720694 4.572130 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158581 5.872347 4.619221 2.667327 3.396753 40 H 3.755209 4.025697 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830539 6.939753 42 H 7.578837 9.968889 9.583965 13.944745 10.595663 43 H 6.468629 8.673093 8.597227 13.567631 9.808979 44 H 3.048892 4.665106 4.601950 9.545447 5.747023 45 H 2.623881 3.921969 3.447468 7.860581 4.309535 46 H 2.745580 4.788897 4.146484 8.476574 5.019923 47 H 2.700007 4.528846 4.396401 9.376463 5.559555 48 H 3.427346 5.714998 5.377457 10.154010 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012770 9.055337 9.014341 7.910067 6.698298 27 C 8.711421 9.628092 9.391614 8.171435 7.077112 28 C 10.088304 11.009972 10.756327 9.517854 8.443359 29 C 10.818256 11.836991 11.712192 10.533794 9.381850 30 C 10.271384 11.383824 11.419649 10.339548 9.106181 31 C 8.914019 10.045513 10.136033 9.105277 7.844622 32 H 8.885816 9.449504 9.195003 8.331435 7.694828 33 H 8.971370 10.023939 10.224404 9.401946 8.275181 34 H 5.160347 6.037532 5.860441 4.727906 3.549568 35 H 6.797830 8.060858 8.379135 7.515105 6.143216 36 H 2.914580 4.237209 5.264650 5.281284 4.286546 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296116 9.100727 8.731259 7.454511 6.457856 42 H 11.893294 12.903484 12.753142 11.555292 10.422628 43 H 10.977764 12.140533 12.261849 11.232146 9.968870 44 H 6.694138 7.868464 8.214045 7.466088 6.219115 45 H 5.285869 6.338289 6.570768 5.815840 4.650912 46 H 6.373845 7.347607 7.216192 6.057998 4.837741 47 H 6.757788 7.899575 8.039804 7.069641 5.768717 48 H 7.786299 8.873260 8.855650 7.735899 6.465818 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330416 6.324695 33 H 3.350751 4.241775 4.665111 4.385988 3.517371 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032101 36 H 7.235580 8.262397 9.532876 9.935545 9.105922 37 H 8.310921 9.147168 10.505861 11.120013 10.450229 38 H 10.030579 10.650328 12.032895 12.827338 12.325729 39 H 8.136496 8.216108 9.515005 10.625650 10.571205 40 H 5.880849 6.139353 7.486941 8.480731 8.301529 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224166 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615949 4.721687 5.487572 5.324602 47 H 3.997809 4.616201 5.527935 5.915379 5.449040 48 H 2.664453 3.042315 3.799657 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335164 5.210199 0.000000 35 H 2.797452 7.017052 4.408721 3.506187 0.000000 36 H 7.756712 9.312480 8.044106 5.277442 5.197339 37 H 9.075163 9.309800 9.028989 5.700660 6.818900 38 H 10.973167 10.250799 10.820475 7.063412 8.932384 39 H 9.408839 8.362928 9.784384 4.992144 8.045140 40 H 7.096861 7.194297 7.758579 2.737968 5.590529 41 H 3.357738 5.078008 4.935928 3.150639 4.414765 42 H 3.376615 7.020072 5.159067 6.903257 5.942122 43 H 2.128750 7.008734 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558230 3.528478 2.456105 45 H 4.131931 4.666075 3.717797 2.380893 3.252349 46 H 4.351818 7.433069 6.367172 2.574653 3.053682 47 H 4.501207 8.585470 6.689744 3.864960 2.512793 48 H 3.200028 7.614890 5.754170 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278109 0.000000 38 H 4.692978 2.452541 0.000000 39 H 6.294783 4.942074 4.287950 0.000000 40 H 4.757099 4.283378 4.941617 2.468956 0.000000 41 H 8.186648 8.843687 10.146955 7.394887 5.468636 42 H 10.990616 12.198396 13.898511 11.608709 9.502223 43 H 9.597981 11.071222 13.048304 11.517961 9.210512 44 H 5.527601 6.687995 8.667992 8.014704 5.811924 45 H 4.821168 5.458671 7.180091 6.351115 4.310353 46 H 5.805917 6.817168 8.371364 6.278921 3.955897 47 H 5.431197 6.953949 8.829559 7.477559 5.104173 48 H 6.719106 8.079161 9.864362 7.988270 5.618647 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380066 6.439969 6.187653 4.649092 4.322116 47 H 4.729276 6.819612 6.074925 4.773344 4.901183 48 H 3.322470 5.107262 4.707024 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676347029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278060779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000011 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2002 90. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 0.000001378 -0.000000159 2 9 0.000001334 0.000001696 0.000000613 3 9 0.000000369 0.000000341 0.000000175 4 8 -0.000000099 -0.000000201 -0.000000052 5 7 0.000001443 -0.000000174 0.000000590 6 7 0.000001454 -0.000001092 0.000000715 7 7 0.000002201 -0.000000710 0.000001074 8 7 -0.000000647 0.000000138 -0.000000243 9 7 -0.000002357 -0.000003391 -0.000001078 10 6 0.000001934 -0.000001300 0.000000939 11 6 0.000002082 0.000000037 0.000000972 12 6 0.000000894 0.000000165 0.000000450 13 6 0.000000328 0.000000446 0.000000146 14 6 -0.000000096 0.000001123 -0.000000034 15 6 -0.000000783 0.000001298 -0.000000383 16 6 -0.000000444 0.000000901 -0.000000245 17 6 -0.000000488 0.000000681 -0.000000290 18 6 -0.000000815 -0.000000008 -0.000000248 19 6 -0.000002145 -0.000002761 -0.000001006 20 6 -0.000001154 -0.000000638 -0.000000584 21 6 -0.000001186 -0.000000890 -0.000000624 22 6 -0.000001543 -0.000001523 -0.000000685 23 6 -0.000001780 -0.000002071 -0.000000862 24 6 -0.000001773 -0.000001870 -0.000000881 25 6 -0.000001439 -0.000001149 -0.000000607 26 6 0.000000612 0.000000752 0.000000245 27 6 0.000000341 0.000000408 0.000000178 28 6 0.000000615 0.000000664 0.000000288 29 6 0.000001077 0.000001293 0.000000507 30 6 0.000001308 0.000001639 0.000000631 31 6 0.000001080 0.000001346 0.000000506 32 1 0.000002009 -0.000001852 0.000000949 33 1 0.000002332 0.000000501 0.000001101 34 1 -0.000000335 -0.000000323 -0.000000156 35 1 0.000000254 0.000001628 0.000000120 36 1 -0.000000691 0.000000760 -0.000000330 37 1 -0.000000947 -0.000000498 -0.000000440 38 1 -0.000001533 -0.000001710 -0.000000706 39 1 -0.000001971 -0.000002272 -0.000000920 40 1 -0.000001390 -0.000001045 -0.000000651 41 1 -0.000000012 -0.000000077 -0.000000004 42 1 0.000001262 0.000001492 0.000000585 43 1 0.000001695 0.000002114 0.000000791 44 1 0.000001249 0.000000715 0.000000573 45 1 0.000000736 -0.000000119 0.000000350 46 1 -0.000001095 0.000000825 -0.000000526 47 1 -0.000001070 0.000001776 -0.000000502 48 1 -0.000000609 0.000001558 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 Search for a local minimum. Step number 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= -3.55D-11 DEPred=-1.48D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.24419519D-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= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24596 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 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3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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=-1.363880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900720 8.092298 6.695094 2 9 0 -1.721948 11.017701 3.033570 3 9 0 2.311690 9.208290 -0.085582 4 8 0 1.182238 8.320717 4.471590 5 7 0 1.081370 11.279535 4.988729 6 7 0 2.355790 11.068398 5.374955 7 7 0 2.181668 13.006243 4.224087 8 7 0 -0.474761 7.323547 6.509806 9 7 0 3.565052 4.010530 12.040683 10 6 0 2.971505 12.130637 4.894057 11 6 0 0.999552 12.431916 4.301580 12 6 0 0.044964 10.310216 5.235654 13 6 0 0.064277 9.133270 4.230943 14 6 0 -1.252577 8.310133 4.388828 15 6 0 -1.247070 7.079942 3.480818 16 6 0 -1.420926 7.886513 5.817134 17 6 0 -2.169436 7.369976 8.065339 18 6 0 -0.874233 7.027267 7.792965 19 6 0 2.814057 4.523567 11.322370 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192534 6.308647 10.084394 22 6 0 0.700511 5.696743 10.942114 23 6 0 1.887079 5.154641 10.438772 24 6 0 2.164356 5.234323 9.071824 25 6 0 1.261853 5.845901 8.221751 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217023 9.191712 1.985635 28 6 0 1.306616 9.651818 0.684949 29 6 0 0.400639 10.547861 0.149013 30 6 0 -0.631535 11.001405 0.958248 31 6 0 -0.717790 10.539228 2.255860 32 1 0 4.028127 12.282178 5.038550 33 1 0 0.071150 12.800430 3.897918 34 1 0 1.026359 7.880753 5.322889 35 1 0 -2.084112 8.960736 4.117919 36 1 0 -2.727426 7.222473 8.973526 37 1 0 -1.096364 6.741509 10.489476 38 1 0 0.491469 5.641219 12.000472 39 1 0 3.081857 4.815601 8.684637 40 1 0 1.469369 5.902909 7.163655 41 1 0 1.944197 8.496032 2.372376 42 1 0 0.507752 10.883010 -0.871661 43 1 0 -1.364383 11.708310 0.598530 44 1 0 -0.909886 10.827888 5.198373 45 1 0 0.190825 9.913830 6.237838 46 1 0 -0.389447 6.452567 3.715215 47 1 0 -2.156657 6.498611 3.621122 48 1 0 -1.184036 7.378472 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832622 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378401 3.427798 5.617151 3.005364 0.000000 6 N 6.183108 4.702403 5.768831 3.121385 1.348293 7 N 7.488884 4.539807 5.745834 4.797320 2.185601 8 N 2.551585 5.223645 7.403764 2.809683 4.514983 9 N 9.329650 12.576999 13.252696 9.030320 10.427711 10 C 7.350846 5.169965 5.811392 4.230301 2.075077 11 C 6.306608 3.318797 5.600060 4.118767 1.344191 12 C 3.965625 2.910616 5.887941 2.415635 1.440378 13 C 3.993353 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753797 3.991427 5.469355 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712920 6.230958 9.481424 5.005263 5.942889 18 C 2.538949 6.268494 8.773737 4.115047 5.456180 19 C 8.173506 11.465310 12.342624 8.000897 9.421269 20 C 3.976222 7.543757 9.507662 4.791884 6.230385 21 C 4.690739 8.615591 10.867727 6.118986 7.231761 22 C 6.061743 9.834936 11.684903 6.998927 8.170398 23 C 6.750405 10.111259 11.286027 6.791767 8.238110 24 C 6.282664 9.220159 9.983597 5.626058 7.374897 25 C 4.970312 7.909982 9.023281 4.493857 6.325297 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500374 4.068644 1.341868 4.015713 4.606813 29 C 7.731748 3.612035 2.345549 4.925012 4.941821 30 C 6.820814 2.344404 3.601030 4.776970 4.388186 31 C 5.519007 1.357241 4.053578 3.666246 3.354639 32 H 8.264875 6.219503 6.217047 4.910571 3.113062 33 H 6.230787 2.672156 5.813068 4.650962 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353313 6.087182 3.347201 4.019380 36 H 2.444970 7.120240 10.554790 6.062923 6.844362 37 H 4.413351 8.617872 11.381200 6.625773 7.456167 38 H 6.757349 10.686959 12.732239 8.021280 9.016825 39 H 7.105368 9.668359 9.838985 5.800358 7.710002 40 H 4.910260 7.307749 8.011647 3.629800 5.812826 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901733 43 H 7.252858 2.556210 4.497958 5.741225 5.043749 44 H 3.699601 2.319880 6.397017 3.345311 2.052568 45 H 3.617279 3.891602 6.706825 2.576925 2.053897 46 H 4.227870 4.804233 5.416292 2.555833 5.204303 47 H 3.541577 4.577813 6.406883 3.897639 5.934005 48 H 4.647252 3.726997 4.682563 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829474 6.676389 0.000000 9 N 9.783034 11.997324 7.608336 0.000000 10 C 1.318605 1.356241 6.131518 10.833406 0.000000 11 C 2.202429 1.316532 5.757196 11.721572 2.080961 12 C 2.436013 3.585712 3.288430 9.918946 3.463417 13 C 3.210064 4.413990 2.959541 9.974464 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886925 3.135374 10.288299 6.730760 16 C 4.958175 6.459731 1.300751 8.866554 6.177225 17 C 6.433830 8.090416 2.300817 7.744262 7.690916 18 C 5.710565 7.604181 1.376174 6.844784 7.016961 19 C 8.855313 11.078868 6.466605 1.158954 9.960698 20 C 6.186069 8.270715 2.455428 5.378699 7.481507 21 C 7.164356 9.210745 3.726573 4.819529 8.417025 22 C 7.911251 10.037654 4.865502 3.500823 9.117642 23 C 7.799645 10.017821 5.071411 2.586639 8.976879 24 C 6.909408 9.159890 4.230098 3.503390 8.103355 25 C 6.047762 8.252144 2.851319 4.822609 7.313984 26 C 3.657747 4.167874 4.416634 11.330328 4.285457 27 C 4.038097 4.526793 5.178832 11.552570 4.491593 28 C 5.010351 4.954128 6.520975 12.879339 5.160716 29 C 5.603931 5.081529 7.184860 13.934203 5.624053 30 C 5.332532 4.753861 6.661158 13.758781 5.454141 31 C 4.410858 4.285666 5.338139 12.518362 4.806616 32 H 2.093596 2.144069 6.857742 10.847326 1.077169 33 H 3.225082 2.145468 6.092309 12.480958 3.138945 34 H 3.454155 5.367752 1.993141 8.157962 4.693507 35 H 5.072978 5.879989 3.315347 10.917316 6.017468 36 H 7.319831 8.950328 3.339854 7.701903 8.556281 37 H 7.536423 9.447089 4.069758 5.620791 8.769206 38 H 8.765126 10.843086 5.823336 3.479609 9.938020 39 H 7.111867 9.369817 4.865102 3.484919 8.239565 40 H 5.537821 7.720478 2.495069 5.635459 6.796475 41 H 3.975168 4.881315 4.934006 10.780680 4.541431 42 H 6.516888 5.768602 8.253555 14.943450 6.392978 43 H 6.087972 5.234861 7.413553 14.645068 6.117993 44 H 3.279277 3.905402 3.766909 10.645123 4.105478 45 H 2.600898 4.193050 2.688223 8.939093 3.801600 46 H 5.621118 7.058347 2.928417 9.534937 6.702697 47 H 6.657407 7.844355 3.442933 10.479385 7.722573 48 H 5.897774 6.796855 4.135515 11.231562 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059150 4.642812 4.775068 3.904006 4.685372 18 C 6.701572 4.261750 4.243118 3.657463 4.328555 19 C 10.729674 8.843150 8.893761 8.885359 9.193353 20 C 7.539972 5.241856 5.256239 4.914149 5.440376 21 C 8.506258 6.291203 6.504409 6.129365 6.731579 22 C 9.463016 7.367331 7.566659 7.320514 7.834363 23 C 9.560939 7.552866 7.595343 7.511085 7.870375 24 C 8.713056 6.706170 6.560964 6.562507 6.804666 25 C 7.668907 5.507060 5.307310 5.204431 5.503998 26 C 3.275492 2.526999 1.516899 2.515761 3.005636 27 C 3.988712 3.631445 2.524607 3.556886 3.573079 28 C 4.572008 4.768036 3.792937 4.697691 4.577416 29 C 4.599150 5.104596 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682256 4.707017 5.885206 34 H 4.664427 2.621648 1.920091 2.500077 3.033645 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928161 5.584979 5.825534 4.937372 5.690484 37 H 8.663928 6.452980 6.799768 6.301024 7.018443 38 H 10.278358 8.231747 8.528921 8.252389 8.813453 39 H 9.030806 7.163030 6.898076 7.032287 7.137688 40 H 7.144238 5.017018 4.583701 4.572022 4.725223 41 H 4.483902 3.885449 2.719273 3.784178 3.663078 42 H 5.422491 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166503 4.169162 2.767312 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416782 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727609 10.276221 6.743219 27 C 4.831428 7.193721 6.540890 10.560147 7.378070 28 C 6.074135 8.471121 7.884685 11.904875 8.754093 29 C 6.521385 8.909122 8.511749 12.921323 9.526841 30 C 5.825330 8.127925 7.909869 12.698406 9.050877 31 C 4.495995 6.775063 6.558801 11.439568 7.717104 32 H 7.044164 8.467643 7.696364 10.057654 7.993665 33 H 5.482359 7.202601 7.028125 11.452183 8.019003 34 H 2.496700 4.242054 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821531 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619220 2.667327 3.396753 40 H 3.755210 4.025695 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283598 9.830540 6.939754 42 H 7.578837 9.968887 9.583964 13.944746 10.595663 43 H 6.468629 8.673089 8.597226 13.567632 9.808978 44 H 3.048888 4.665096 4.601945 9.545447 5.747019 45 H 2.623880 3.921962 3.447464 7.860582 4.309533 46 H 2.745580 4.788901 4.146485 8.476572 5.019923 47 H 2.700007 4.528852 4.396403 9.376460 5.559555 48 H 3.427346 5.715000 5.377458 10.154008 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012765 9.055334 9.014341 7.910072 6.698303 27 C 8.711418 9.628089 9.391615 8.171440 7.077118 28 C 10.088301 11.009969 10.756329 9.517860 8.443364 29 C 10.818252 11.836988 11.712193 10.533799 9.381855 30 C 10.271380 11.383820 11.419650 10.339553 9.106186 31 C 8.914014 10.045509 10.136033 9.105281 7.844626 32 H 8.885809 9.449500 9.195013 8.331459 7.694850 33 H 8.971358 10.023930 10.224405 9.401957 8.275191 34 H 5.160343 6.037529 5.860442 4.727911 3.549574 35 H 6.797828 8.060857 8.379135 7.515106 6.143217 36 H 2.914581 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296113 9.100725 8.731260 7.454517 6.457862 42 H 11.893290 12.903480 12.753143 11.555297 10.422633 43 H 10.977759 12.140529 12.261849 11.232151 9.968874 44 H 6.694127 7.868455 8.214044 7.466094 6.219121 45 H 5.285859 6.338282 6.570769 5.815848 4.650921 46 H 6.373847 7.347608 7.216190 6.057993 4.837737 47 H 6.757791 7.899577 8.039801 7.069634 5.768711 48 H 7.786300 8.873260 8.855649 7.735895 6.465816 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174619 5.174319 5.768818 6.330410 6.324689 33 H 3.350754 4.241780 4.665115 4.385991 3.517373 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235577 8.262396 9.532876 9.935543 9.105919 37 H 8.310912 9.147161 10.505854 11.120005 10.450220 38 H 10.030573 10.650323 12.032890 12.827332 12.325723 39 H 8.136504 8.216117 9.515014 10.625658 10.571213 40 H 5.880859 6.139363 7.486951 8.480740 8.301538 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359574 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771046 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335168 5.210201 0.000000 35 H 2.797452 7.017051 4.408719 3.506187 0.000000 36 H 7.756709 9.312473 8.044093 5.277440 5.197338 37 H 9.075154 9.309781 9.028968 5.700653 6.818897 38 H 10.973161 10.250788 10.820460 7.063408 8.932382 39 H 9.408847 8.362964 9.784403 4.992152 8.045142 40 H 7.096870 7.194330 7.758598 2.737981 5.590531 41 H 3.357738 5.078007 4.935933 3.150639 4.414765 42 H 3.376615 7.020065 5.159070 6.903257 5.942121 43 H 2.128750 7.008728 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252350 46 H 4.351819 7.433072 6.367174 2.574653 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512793 48 H 3.200030 7.614891 5.754172 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294780 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843681 10.146951 7.394896 5.468647 42 H 10.990615 12.198388 13.898505 11.608717 9.502232 43 H 9.597977 11.071213 13.048297 11.517970 9.210520 44 H 5.527590 6.687978 8.667980 8.014715 5.811936 45 H 4.821159 5.458654 7.180080 6.351129 4.310371 46 H 5.805922 6.817172 8.371366 6.278914 3.955888 47 H 5.431204 6.953956 8.829564 7.477549 5.104161 48 H 6.719109 8.079163 9.864363 7.988266 5.618642 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439971 6.187654 4.649092 4.322116 47 H 4.729278 6.819614 6.074926 4.773343 4.901183 48 H 3.322472 5.107264 4.707026 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677105600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278819327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2213 206. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2498 1946. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000284 0.000001405 -0.000000111 2 9 0.000001315 0.000001700 0.000000628 3 9 0.000000365 0.000000333 0.000000174 4 8 -0.000000103 -0.000000207 -0.000000062 5 7 0.000001423 -0.000000295 0.000000739 6 7 0.000001324 -0.000001033 0.000000596 7 7 0.000002392 -0.000000602 0.000001143 8 7 -0.000000643 0.000000167 -0.000000285 9 7 -0.000002441 -0.000003330 -0.000001160 10 6 0.000001915 -0.000001285 0.000000911 11 6 0.000002128 -0.000000137 0.000000941 12 6 0.000000942 0.000000227 0.000000471 13 6 0.000000317 0.000000453 0.000000161 14 6 -0.000000105 0.000001088 -0.000000065 15 6 -0.000000756 0.000001347 -0.000000370 16 6 -0.000000264 0.000000840 -0.000000093 17 6 -0.000000613 0.000000660 -0.000000288 18 6 -0.000000769 0.000000091 -0.000000445 19 6 -0.000001987 -0.000002865 -0.000000859 20 6 -0.000001146 -0.000000677 -0.000000554 21 6 -0.000001181 -0.000000880 -0.000000562 22 6 -0.000001595 -0.000001544 -0.000000684 23 6 -0.000001833 -0.000002041 -0.000000883 24 6 -0.000001725 -0.000001843 -0.000000892 25 6 -0.000001447 -0.000001160 -0.000000676 26 6 0.000000600 0.000000726 0.000000293 27 6 0.000000359 0.000000392 0.000000170 28 6 0.000000605 0.000000683 0.000000277 29 6 0.000001084 0.000001284 0.000000504 30 6 0.000001322 0.000001639 0.000000612 31 6 0.000001078 0.000001366 0.000000498 32 1 0.000001994 -0.000001845 0.000000938 33 1 0.000002255 0.000000533 0.000001054 34 1 -0.000000344 -0.000000337 -0.000000159 35 1 0.000000226 0.000001628 0.000000097 36 1 -0.000000714 0.000000744 -0.000000333 37 1 -0.000000959 -0.000000521 -0.000000442 38 1 -0.000001538 -0.000001737 -0.000000705 39 1 -0.000001943 -0.000002253 -0.000000916 40 1 -0.000001378 -0.000001012 -0.000000641 41 1 -0.000000011 -0.000000085 -0.000000006 42 1 0.000001258 0.000001487 0.000000591 43 1 0.000001696 0.000002115 0.000000792 44 1 0.000001217 0.000000736 0.000000576 45 1 0.000000736 -0.000000121 0.000000333 46 1 -0.000001089 0.000000824 -0.000000513 47 1 -0.000001072 0.000001776 -0.000000504 48 1 -0.000000608 0.000001563 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001113 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 0.000000033 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= 4.68D-11 DEPred=-1.36D-12 R=-3.43D+01 Trust test=-3.43D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.74699938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.504238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092282 6.695092 2 9 0 -1.721941 11.017715 3.033575 3 9 0 2.311670 9.208267 -0.085591 4 8 0 1.182232 8.320712 4.471588 5 7 0 1.081387 11.279529 4.988727 6 7 0 2.355804 11.068383 5.374955 7 7 0 2.181699 13.006226 4.224080 8 7 0 -0.474763 7.323559 6.509812 9 7 0 3.565065 4.010555 12.040687 10 6 0 2.971528 12.130615 4.894054 11 6 0 0.999579 12.431908 4.301573 12 6 0 0.044972 10.310220 5.235654 13 6 0 0.064275 9.133273 4.230944 14 6 0 -1.252583 8.310143 4.388833 15 6 0 -1.247088 7.079954 3.480821 16 6 0 -1.420930 7.886519 5.817139 17 6 0 -2.169447 7.369958 8.065335 18 6 0 -0.874238 7.027265 7.792966 19 6 0 2.814067 4.523587 11.322373 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192565 6.308591 10.084387 22 6 0 0.700484 5.696694 10.942107 23 6 0 1.887085 5.154655 10.438775 24 6 0 2.164390 5.234393 9.071835 25 6 0 1.261882 5.845964 8.221762 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217012 9.191702 1.985632 28 6 0 1.306603 9.651805 0.684944 29 6 0 0.400631 10.547853 0.149010 30 6 0 -0.631536 11.001407 0.958248 31 6 0 -0.717790 10.539233 2.255861 32 1 0 4.028152 12.282148 5.038548 33 1 0 0.071180 12.800428 3.897907 34 1 0 1.026353 7.880752 5.322889 35 1 0 -2.084116 8.960752 4.117929 36 1 0 -2.727440 7.222446 8.973519 37 1 0 -1.096423 6.741402 10.489464 38 1 0 0.491419 5.641125 12.000458 39 1 0 3.081916 4.815719 8.684656 40 1 0 1.469421 5.903015 7.163673 41 1 0 1.944183 8.496017 2.372370 42 1 0 0.507742 10.882999 -0.871666 43 1 0 -1.364381 11.708316 0.598532 44 1 0 -0.909873 10.827900 5.198373 45 1 0 0.190831 9.913833 6.237838 46 1 0 -0.389465 6.452575 3.715210 47 1 0 -2.156676 6.498625 3.621132 48 1 0 -1.184062 7.378486 2.435942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654754 4.216151 4.778207 0.000000 5 N 5.378428 3.427800 5.617154 3.005362 0.000000 6 N 6.183130 4.702407 5.768842 3.121384 1.348293 7 N 7.488914 4.539812 5.745837 4.797315 2.185601 8 N 2.551584 5.223646 7.403761 2.809681 4.514976 9 N 9.329651 12.576995 13.252691 9.030316 10.427693 10 C 7.350870 5.169970 5.811402 4.230298 2.075077 11 C 6.306639 3.318800 5.600058 4.118762 1.344191 12 C 3.965649 2.910616 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063979 5.790596 2.436244 3.824204 15 C 3.753783 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200384 7.107850 2.962344 4.296553 17 C 1.712920 6.230972 9.481423 5.005267 5.942911 18 C 2.538949 6.268501 8.773736 4.115049 5.456187 19 C 8.173508 11.465306 12.342620 8.000894 9.421253 20 C 3.976222 7.543760 9.507660 4.791884 6.230384 21 C 4.690739 8.615613 10.867739 6.119004 7.231800 22 C 6.061743 9.834953 11.684913 6.998941 8.170427 23 C 6.750407 10.111258 11.286023 6.791764 8.238098 24 C 6.282666 9.220140 9.983578 5.626036 7.374846 25 C 4.970314 7.909963 9.023262 4.493832 6.325246 26 C 5.199213 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731753 3.612035 2.345548 4.925011 4.941825 30 C 6.820823 2.344404 3.601030 4.776969 4.388190 31 C 5.519019 1.357241 4.053578 3.666246 3.354642 32 H 8.264898 6.219508 6.217062 4.910568 3.113062 33 H 6.230821 2.672157 5.813060 4.650956 2.126861 34 H 4.165294 4.757585 5.715417 0.970864 3.415608 35 H 2.839519 2.353316 6.087181 3.347200 4.019381 36 H 2.444969 7.120255 10.554789 6.062928 6.844388 37 H 4.413351 8.617913 11.381226 6.625807 7.456243 38 H 6.757349 10.686987 12.732258 8.021303 9.016876 39 H 7.105371 9.668326 9.838952 5.800320 7.709919 40 H 4.910264 7.307713 8.011610 3.629746 5.812733 41 H 6.505545 4.498513 2.585328 2.240093 3.916335 42 H 8.755662 4.498949 2.583950 5.964110 5.901737 43 H 7.252870 2.556210 4.497958 5.741225 5.043753 44 H 3.699633 2.319879 6.397017 3.345311 2.052568 45 H 3.617303 3.891601 6.706827 2.576926 2.053897 46 H 4.227859 4.804229 5.416277 2.555832 5.204299 47 H 3.541552 4.577815 6.406877 3.897638 5.934004 48 H 4.647238 3.726992 4.682560 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676381 0.000000 9 N 9.783008 11.997297 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833375 0.000000 11 C 2.202429 1.316532 5.757190 11.721552 2.080961 12 C 2.436013 3.585712 3.288427 9.918936 3.463417 13 C 3.210065 4.413989 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698784 6.886923 3.135381 10.288310 6.730760 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433847 8.090441 2.300816 7.744264 7.690937 18 C 5.710568 7.604187 1.376174 6.844785 7.016964 19 C 8.855289 11.078845 6.466606 1.158954 9.960670 20 C 6.186063 8.270713 2.455428 5.378700 7.481501 21 C 7.164395 9.210789 3.726577 4.819529 8.417066 22 C 7.911278 10.037686 4.865505 3.500823 9.117671 23 C 7.799625 10.017804 5.071412 2.586639 8.976857 24 C 6.909342 9.159826 4.230095 3.503391 8.103284 25 C 6.047697 8.252083 2.851315 4.822609 7.313916 26 C 3.657753 4.167875 4.416632 11.330324 4.285461 27 C 4.038105 4.526794 5.178829 11.552565 4.491599 28 C 5.010361 4.954132 6.520973 12.879334 5.160726 29 C 5.603941 5.081535 7.184859 13.934198 5.624064 30 C 5.332540 4.753867 6.661157 13.758776 5.454151 31 C 4.410864 4.285671 5.338138 12.518358 4.806623 32 H 2.093596 2.144069 6.857731 10.847288 1.077169 33 H 3.225081 2.145468 6.092307 12.480943 3.138945 34 H 3.454148 5.367744 1.993139 8.157959 4.693500 35 H 5.072978 5.879992 3.315346 10.917315 6.017470 36 H 7.319854 8.950359 3.339854 7.701908 8.556307 37 H 7.536500 9.447176 4.069766 5.620790 8.769290 38 H 8.765179 10.843146 5.823340 3.479609 9.938078 39 H 7.111763 9.369713 4.865097 3.484920 8.239451 40 H 5.537709 7.720372 2.495062 5.635458 6.796359 41 H 3.975175 4.881314 4.934003 10.780676 4.541435 42 H 6.516899 5.768609 8.253554 14.943445 6.392990 43 H 6.087980 5.234869 7.413552 14.645063 6.118003 44 H 3.279277 3.905403 3.766908 10.645117 4.105479 45 H 2.600896 4.193050 2.688217 8.939083 3.801599 46 H 5.621115 7.058340 2.928428 9.534953 6.702692 47 H 6.657406 7.844356 3.442938 10.479395 7.722572 48 H 5.897779 6.796856 4.135522 11.231576 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059177 4.642832 4.775076 3.904005 4.685362 18 C 6.701580 4.261758 4.243121 3.657464 4.328555 19 C 10.729657 8.843142 8.893758 8.885360 9.193363 20 C 7.539973 5.241859 5.256240 4.914150 5.440380 21 C 8.506301 6.291237 6.504428 6.129370 6.731575 22 C 9.463047 7.367356 7.566674 7.320519 7.834363 23 C 9.560927 7.552860 7.595341 7.511086 7.870384 24 C 8.713003 6.706134 6.560943 6.562504 6.804684 25 C 7.668856 5.507022 5.307287 5.204427 5.504016 26 C 3.275490 2.527000 1.516899 2.515760 3.005632 27 C 3.988709 3.631446 2.524607 3.556884 3.573074 28 C 4.572007 4.768038 3.792937 4.697689 4.577410 29 C 4.599150 5.104597 4.333169 5.071150 5.083529 30 C 3.985560 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547410 3.131200 3.707734 32 H 3.120547 4.448941 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682253 4.707017 5.885203 34 H 4.664421 2.621646 1.920090 2.500077 3.033649 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928193 5.585002 5.825543 4.937371 5.690472 37 H 8.664011 6.453043 6.799804 6.301034 7.018432 38 H 10.278414 8.231788 8.528945 8.252396 8.813447 39 H 9.030719 7.162973 6.898041 7.032281 7.137712 40 H 7.144146 5.016948 4.583656 4.572014 4.725252 41 H 4.483898 3.885450 2.719273 3.784175 3.663073 42 H 5.422492 6.151551 5.412470 6.114833 6.040424 43 H 4.452460 5.044190 4.676144 5.091803 5.453722 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166497 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752753 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743219 27 C 4.831427 7.193723 6.540890 10.560143 7.378069 28 C 6.074133 8.471123 7.884685 11.904871 8.754093 29 C 6.521385 8.909126 8.511750 12.921319 9.526841 30 C 5.825331 8.127932 7.909872 12.698402 9.050878 31 C 4.495997 6.775072 6.558805 11.439565 7.717105 32 H 7.044164 8.467661 7.696366 10.057621 7.993656 33 H 5.482366 7.202630 7.028137 11.452171 8.019007 34 H 2.496700 4.242058 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596155 2.931927 37 H 4.821537 2.724493 2.720696 4.572130 2.154555 38 H 6.850716 5.055122 4.635665 2.665218 3.396874 39 H 6.158579 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283597 9.830536 6.939752 42 H 7.578837 9.968891 9.583966 13.944742 10.595663 43 H 6.468631 8.673099 8.597230 13.567628 9.808980 44 H 3.048896 4.665122 4.601957 9.545442 5.747025 45 H 2.623883 3.921984 3.447473 7.860574 4.309536 46 H 2.745582 4.788895 4.146489 8.476588 5.019931 47 H 2.700003 4.528833 4.396397 9.376469 5.559554 48 H 3.427346 5.714992 5.377458 10.154021 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012784 9.055348 9.014339 7.910052 6.698282 27 C 8.711433 9.628101 9.391612 8.171420 7.077097 28 C 10.088315 11.009981 10.756325 9.517840 8.443344 29 C 10.818269 11.837002 11.712190 10.533780 9.381836 30 C 10.271398 11.383835 11.419648 10.339534 9.106166 31 C 8.914034 10.045524 10.136031 9.105262 7.844606 32 H 8.885850 9.449529 9.194987 8.331379 7.694775 33 H 8.971401 10.023962 10.224397 9.401912 8.275147 34 H 5.160360 6.037542 5.860440 4.727890 3.549550 35 H 6.797833 8.060861 8.379135 7.515101 6.143212 36 H 2.914575 4.237207 5.264653 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100736 8.731257 7.454496 6.457840 42 H 11.893306 12.903494 12.753140 11.555278 10.422614 43 H 10.977779 12.140545 12.261847 11.232132 9.968855 44 H 6.694162 7.868482 8.214042 7.466065 6.219091 45 H 5.285897 6.338309 6.570763 5.815810 4.650879 46 H 6.373846 7.347611 7.216204 6.058018 4.837762 47 H 6.757774 7.899565 8.039808 7.069658 5.768735 48 H 7.786299 8.873263 8.855660 7.735913 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174328 5.768831 6.330424 6.324701 33 H 3.350748 4.241772 4.665108 4.385985 3.517369 34 H 3.182782 3.590574 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032102 36 H 7.235584 8.262399 9.532878 9.935548 9.105928 37 H 8.310947 9.147191 10.505884 11.120037 10.450255 38 H 10.030597 10.650344 12.032911 12.827355 12.325748 39 H 8.136470 8.216083 9.514980 10.625624 10.571180 40 H 5.880818 6.139322 7.486913 8.480703 8.301501 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615940 4.721676 5.487562 5.324594 47 H 3.997809 4.616199 5.527933 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771054 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417716 5.335160 5.210195 0.000000 35 H 2.797454 7.017053 4.408721 3.506186 0.000000 36 H 7.756719 9.312497 8.044128 5.277445 5.197338 37 H 9.075191 9.309867 9.029048 5.700683 6.818908 38 H 10.973186 10.250847 10.820515 7.063428 8.932389 39 H 9.408814 8.362836 9.784327 4.992118 8.045133 40 H 7.096832 7.194206 7.758518 2.737926 5.590522 41 H 3.357738 5.078014 4.935925 3.150639 4.414764 42 H 3.376615 7.020081 5.159065 6.903257 5.942122 43 H 2.128750 7.008740 3.760243 6.533407 4.522531 44 H 2.962870 5.150192 2.558231 3.528477 2.456104 45 H 4.131931 4.666074 3.717798 2.380892 3.252347 46 H 4.351812 7.433067 6.367166 2.574658 3.053682 47 H 4.501208 8.585471 6.689744 3.864962 2.512795 48 H 3.200026 7.614896 5.754167 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278094 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186648 8.843708 10.146971 7.394861 5.468605 42 H 10.990619 12.198420 13.898528 11.608684 9.502196 43 H 9.597988 11.071250 13.048323 11.517936 9.210485 44 H 5.527619 6.688042 8.668022 8.014665 5.811879 45 H 4.821184 5.458724 7.180124 6.351068 4.310293 46 H 5.805914 6.817164 8.371365 6.278947 3.955929 47 H 5.431181 6.953924 8.829543 7.477586 5.104207 48 H 6.719098 8.079157 9.864362 7.988290 5.618668 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380057 6.439958 6.187645 4.649092 4.322118 47 H 4.729273 6.819611 6.074926 4.773345 4.901182 48 H 3.322474 5.107258 4.707019 4.427716 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674357792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276071586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000024 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3262. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2242 1342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3262. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2002 90. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000141 0.000001410 -0.000000095 2 9 0.000001339 0.000001678 0.000000620 3 9 0.000000397 0.000000334 0.000000161 4 8 -0.000000122 -0.000000209 -0.000000034 5 7 0.000001475 -0.000000241 0.000000610 6 7 0.000001432 -0.000001054 0.000000689 7 7 0.000002350 -0.000000739 0.000001078 8 7 -0.000000616 0.000000207 -0.000000334 9 7 -0.000002398 -0.000003340 -0.000001119 10 6 0.000001897 -0.000001283 0.000000924 11 6 0.000002055 0.000000036 0.000001041 12 6 0.000000938 0.000000129 0.000000402 13 6 0.000000385 0.000000497 0.000000148 14 6 -0.000000149 0.000001086 -0.000000053 15 6 -0.000000741 0.000001340 -0.000000341 16 6 -0.000000415 0.000000822 -0.000000271 17 6 -0.000000657 0.000000684 -0.000000280 18 6 -0.000000859 0.000000018 -0.000000307 19 6 -0.000002131 -0.000002814 -0.000000998 20 6 -0.000001128 -0.000000673 -0.000000475 21 6 -0.000001185 -0.000000868 -0.000000573 22 6 -0.000001459 -0.000001564 -0.000000699 23 6 -0.000001832 -0.000002029 -0.000000832 24 6 -0.000001741 -0.000001902 -0.000000813 25 6 -0.000001418 -0.000001188 -0.000000661 26 6 0.000000569 0.000000772 0.000000277 27 6 0.000000373 0.000000406 0.000000139 28 6 0.000000576 0.000000673 0.000000316 29 6 0.000001075 0.000001301 0.000000499 30 6 0.000001327 0.000001629 0.000000608 31 6 0.000001064 0.000001350 0.000000517 32 1 0.000001977 -0.000001854 0.000000948 33 1 0.000002255 0.000000533 0.000001073 34 1 -0.000000346 -0.000000314 -0.000000154 35 1 0.000000241 0.000001622 0.000000106 36 1 -0.000000667 0.000000744 -0.000000332 37 1 -0.000000938 -0.000000476 -0.000000455 38 1 -0.000001524 -0.000001706 -0.000000723 39 1 -0.000001975 -0.000002273 -0.000000916 40 1 -0.000001401 -0.000001036 -0.000000672 41 1 -0.000000005 -0.000000080 -0.000000009 42 1 0.000001261 0.000001490 0.000000591 43 1 0.000001696 0.000002112 0.000000796 44 1 0.000001215 0.000000718 0.000000565 45 1 0.000000741 -0.000000101 0.000000361 46 1 -0.000001108 0.000000813 -0.000000527 47 1 -0.000001081 0.000001778 -0.000000512 48 1 -0.000000599 0.000001560 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001113 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 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= 1.73D-11 DEPred=-1.50D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.97864039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 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-0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.046660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092291 6.695091 2 9 0 -1.721946 11.017704 3.033573 3 9 0 2.311685 9.208288 -0.085585 4 8 0 1.182236 8.320714 4.471588 5 7 0 1.081374 11.279532 4.988729 6 7 0 2.355794 11.068392 5.374952 7 7 0 2.181674 13.006239 4.224088 8 7 0 -0.474762 7.323548 6.509807 9 7 0 3.565055 4.010540 12.040687 10 6 0 2.971511 12.130630 4.894055 11 6 0 0.999557 12.431914 4.301582 12 6 0 0.044967 10.310215 5.235654 13 6 0 0.064277 9.133270 4.230943 14 6 0 -1.252578 8.310135 4.388828 15 6 0 -1.247074 7.079945 3.480817 16 6 0 -1.420927 7.886512 5.817134 17 6 0 -2.169439 7.369968 8.065336 18 6 0 -0.874234 7.027265 7.792964 19 6 0 2.814060 4.523575 11.322372 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192540 6.308638 10.084392 22 6 0 0.700506 5.696737 10.942114 23 6 0 1.887080 5.154647 10.438774 24 6 0 2.164363 5.234337 9.071827 25 6 0 1.261859 5.845912 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217020 9.191710 1.985634 28 6 0 1.306613 9.651817 0.684948 29 6 0 0.400637 10.547862 0.149013 30 6 0 -0.631535 11.001408 0.958250 31 6 0 -0.717790 10.539230 2.255861 32 1 0 4.028134 12.282169 5.038546 33 1 0 0.071155 12.800430 3.897922 34 1 0 1.026358 7.880751 5.322888 35 1 0 -2.084113 8.960739 4.117921 36 1 0 -2.727430 7.222463 8.973522 37 1 0 -1.096375 6.741492 10.489473 38 1 0 0.491460 5.641207 12.000471 39 1 0 3.081868 4.815623 8.684643 40 1 0 1.469379 5.902927 7.163658 41 1 0 1.944194 8.496029 2.372373 42 1 0 0.507749 10.883011 -0.871661 43 1 0 -1.364383 11.708314 0.598533 44 1 0 -0.909882 10.827889 5.198374 45 1 0 0.190827 9.913828 6.237838 46 1 0 -0.389452 6.452567 3.715212 47 1 0 -2.156663 6.498614 3.621122 48 1 0 -1.184042 7.378476 2.435938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216151 4.778208 0.000000 5 N 5.378408 3.427798 5.617150 3.005364 0.000000 6 N 6.183115 4.702403 5.768830 3.121384 1.348293 7 N 7.488892 4.539807 5.745834 4.797320 2.185601 8 N 2.551584 5.223644 7.403764 2.809683 4.514980 9 N 9.329650 12.576996 13.252698 9.030320 10.427704 10 C 7.350853 5.169965 5.811391 4.230300 2.075077 11 C 6.306616 3.318797 5.600061 4.118768 1.344191 12 C 3.965631 2.910616 5.887941 2.415635 1.440378 13 C 3.993356 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753793 3.991426 5.469354 2.902187 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296551 17 C 1.712920 6.230961 9.481425 5.005264 5.942894 18 C 2.538949 6.268494 8.773738 4.115047 5.456181 19 C 8.173507 11.465307 12.342626 8.000897 9.421263 20 C 3.976222 7.543756 9.507663 4.791884 6.230383 21 C 4.690739 8.615593 10.867730 6.118989 7.231765 22 C 6.061743 9.834937 11.684906 6.998929 8.170401 23 C 6.750406 10.111257 11.286028 6.791766 8.238105 24 C 6.282664 9.220155 9.983596 5.626054 7.374886 25 C 4.970312 7.909977 9.023280 4.493853 6.325286 26 C 5.199208 2.365593 3.614185 2.346011 2.877620 27 C 6.351655 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015714 4.606813 29 C 7.731749 3.612035 2.345549 4.925012 4.941821 30 C 6.820816 2.344404 3.601030 4.776970 4.388186 31 C 5.519010 1.357241 4.053578 3.666246 3.354639 32 H 8.264882 6.219502 6.217046 4.910570 3.113062 33 H 6.230794 2.672157 5.813070 4.650963 2.126861 34 H 4.165291 4.757585 5.715418 0.970864 3.415611 35 H 2.839518 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120242 10.554791 6.062925 6.844368 37 H 4.413351 8.617876 11.381205 6.625779 7.456178 38 H 6.757349 10.686962 12.732244 8.021284 9.016830 39 H 7.105369 9.668352 9.838983 5.800352 7.709985 40 H 4.910260 7.307743 8.011643 3.629791 5.812809 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901733 43 H 7.252860 2.556210 4.497958 5.741225 5.043749 44 H 3.699608 2.319880 6.397017 3.345311 2.052568 45 H 3.617286 3.891601 6.706825 2.576925 2.053897 46 H 4.227867 4.804232 5.416290 2.555833 5.204303 47 H 3.541570 4.577813 6.406882 3.897639 5.934005 48 H 4.647248 3.726995 4.682563 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676386 0.000000 9 N 9.783026 11.997314 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833397 0.000000 11 C 2.202429 1.316532 5.757193 11.721564 2.080961 12 C 2.436013 3.585712 3.288428 9.918941 3.463417 13 C 3.210063 4.413990 2.959540 9.974463 4.227989 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698782 6.886924 3.135377 10.288305 6.730759 16 C 4.958176 6.459732 1.300751 8.866555 6.177226 17 C 6.433835 8.090422 2.300817 7.744262 7.690922 18 C 5.710566 7.604181 1.376174 6.844784 7.016962 19 C 8.855306 11.078860 6.466606 1.158954 9.960690 20 C 6.186067 8.270713 2.455428 5.378699 7.481505 21 C 7.164362 9.210750 3.726574 4.819529 8.417030 22 C 7.911254 10.037656 4.865502 3.500823 9.117645 23 C 7.799639 10.017815 5.071412 2.586639 8.976872 24 C 6.909394 9.159876 4.230098 3.503391 8.103340 25 C 6.047749 8.252131 2.851319 4.822609 7.313970 26 C 3.657746 4.167874 4.416633 11.330328 4.285456 27 C 4.038096 4.526793 5.178832 11.552570 4.491592 28 C 5.010350 4.954128 6.520975 12.879339 5.160715 29 C 5.603930 5.081529 7.184860 13.934203 5.624052 30 C 5.332531 4.753861 6.661157 13.758780 5.454140 31 C 4.410857 4.285667 5.338138 12.518361 4.806616 32 H 2.093596 2.144069 6.857740 10.847316 1.077169 33 H 3.225082 2.145468 6.092307 12.480951 3.138945 34 H 3.454152 5.367750 1.993141 8.157962 4.693505 35 H 5.072977 5.879990 3.315347 10.917316 6.017468 36 H 7.319839 8.950335 3.339854 7.701904 8.556289 37 H 7.536436 9.447101 4.069759 5.620791 8.769219 38 H 8.765134 10.843092 5.823336 3.479609 9.938028 39 H 7.111846 9.369796 4.865102 3.484919 8.239542 40 H 5.537800 7.720458 2.495069 5.635459 6.796453 41 H 3.975167 4.881315 4.934007 10.780682 4.541430 42 H 6.516887 5.768603 8.253555 14.943450 6.392977 43 H 6.087971 5.234862 7.413552 14.645066 6.117992 44 H 3.279278 3.905402 3.766907 10.645118 4.105479 45 H 2.600898 4.193050 2.688220 8.939087 3.801600 46 H 5.621117 7.058346 2.928421 9.534944 6.702696 47 H 6.657406 7.844355 3.442936 10.479391 7.722572 48 H 5.897773 6.796855 4.135518 11.231568 6.774506 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059156 4.642816 4.775070 3.904006 4.685370 18 C 6.701572 4.261751 4.243118 3.657464 4.328556 19 C 10.729667 8.843145 8.893760 8.885360 9.193358 20 C 7.539970 5.241855 5.256239 4.914149 5.440379 21 C 8.506262 6.291207 6.504412 6.129366 6.731580 22 C 9.463017 7.367332 7.566661 7.320515 7.834366 23 C 9.560933 7.552862 7.595342 7.511086 7.870379 24 C 8.713044 6.706161 6.560960 6.562507 6.804673 25 C 7.668896 5.507051 5.307306 5.204431 5.504004 26 C 3.275492 2.526999 1.516899 2.515761 3.005635 27 C 3.988713 3.631445 2.524608 3.556885 3.573078 28 C 4.572009 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104596 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126397 6.639662 7.570831 33 H 1.077347 2.826905 3.682257 4.707018 5.885207 34 H 4.664426 2.621647 1.920090 2.500078 3.033647 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928168 5.584985 5.825536 4.937372 5.690481 37 H 8.663939 6.452988 6.799774 6.301025 7.018442 38 H 10.278363 8.231751 8.528925 8.252391 8.813454 39 H 9.030788 7.163018 6.898070 7.032287 7.137696 40 H 7.144220 5.017004 4.583693 4.572022 4.725231 41 H 4.483903 3.885450 2.719273 3.784178 3.663078 42 H 5.422492 6.151550 5.412470 6.114834 6.040429 43 H 4.452458 5.044189 4.676144 5.091803 5.453725 44 H 2.650112 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712549 3.018467 2.496353 3.709271 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743219 27 C 4.831428 7.193722 6.540891 10.560147 7.378071 28 C 6.074135 8.471122 7.884685 11.904876 8.754094 29 C 6.521385 8.909123 8.511749 12.921323 9.526841 30 C 5.825330 8.127926 7.909869 12.698405 9.050876 31 C 4.495995 6.775065 6.558801 11.439567 7.717103 32 H 7.044165 8.467649 7.696365 10.057645 7.993663 33 H 5.482361 7.202606 7.028126 11.452176 8.019001 34 H 2.496701 4.242056 3.231402 7.103543 3.825671 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724498 2.720694 4.572131 2.154555 38 H 6.850714 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619221 2.667327 3.396753 40 H 3.755210 4.025696 2.674450 4.583196 2.142991 41 H 4.854063 7.113356 6.283599 9.830542 6.939755 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468629 8.673091 8.597226 13.567630 9.808977 44 H 3.048889 4.665101 4.601946 9.545442 5.747018 45 H 2.623882 3.921968 3.447465 7.860577 4.309531 46 H 2.745581 4.788900 4.146487 8.476579 5.019927 47 H 2.700007 4.528848 4.396403 9.376467 5.559557 48 H 3.427346 5.714999 5.377459 10.154014 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012768 9.055336 9.014341 7.910069 6.698300 27 C 8.711421 9.628092 9.391616 8.171438 7.077115 28 C 10.088304 11.009972 10.756329 9.517858 8.443362 29 C 10.818255 11.836991 11.712193 10.533797 9.381853 30 C 10.271382 11.383822 11.419649 10.339550 9.106183 31 C 8.914017 10.045510 10.136032 9.105278 7.844623 32 H 8.885815 9.449504 9.195006 8.331442 7.694835 33 H 8.971361 10.023930 10.224400 9.401946 8.275181 34 H 5.160346 6.037532 5.860442 4.727907 3.549570 35 H 6.797828 8.060857 8.379135 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281283 4.286546 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100728 8.731262 7.454515 6.457860 42 H 11.893292 12.903483 12.753143 11.555295 10.422631 43 H 10.977761 12.140530 12.261848 11.232147 9.968871 44 H 6.694130 7.868456 8.214041 7.466086 6.219113 45 H 5.285863 6.338283 6.570765 5.815838 4.650911 46 H 6.373849 7.347612 7.216196 6.058002 4.837745 47 H 6.757791 7.899579 8.039807 7.069643 5.768719 48 H 7.786301 8.873263 8.855654 7.735902 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174618 5.174318 5.768816 6.330409 6.324688 33 H 3.350755 4.241782 4.665118 4.385993 3.517375 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032100 36 H 7.235579 8.262397 9.532877 9.935544 9.105921 37 H 8.310917 9.147167 10.505859 11.120010 10.450224 38 H 10.030577 10.650327 12.032894 12.827336 12.325726 39 H 8.136499 8.216113 9.515010 10.625654 10.571208 40 H 5.880853 6.139358 7.486946 8.480735 8.301532 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359573 3.615950 4.721688 5.487572 5.324603 47 H 3.997810 4.616202 5.527937 5.915381 5.449041 48 H 2.664454 3.042317 3.799659 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771045 0.000000 33 H 2.903760 4.150578 0.000000 34 H 4.417716 5.335165 5.210200 0.000000 35 H 2.797452 7.017051 4.408720 3.506187 0.000000 36 H 7.756711 9.312481 8.044099 5.277442 5.197338 37 H 9.075159 9.309796 9.028977 5.700659 6.818898 38 H 10.973164 10.250797 10.820464 7.063411 8.932383 39 H 9.408842 8.362938 9.784387 4.992146 8.045141 40 H 7.096864 7.194307 7.758583 2.737972 5.590531 41 H 3.357738 5.078006 4.935934 3.150640 4.414765 42 H 3.376615 7.020064 5.159073 6.903257 5.942122 43 H 2.128750 7.008727 3.760246 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528477 2.456103 45 H 4.131931 4.666075 3.717796 2.380892 3.252350 46 H 4.351818 7.433070 6.367174 2.574655 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200029 7.614890 5.754173 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278109 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294782 4.942075 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843686 10.146956 7.394893 5.468642 42 H 10.990616 12.198393 13.898509 11.608713 9.502228 43 H 9.597979 11.071217 13.048300 11.517964 9.210515 44 H 5.527596 6.687985 8.667984 8.014703 5.811925 45 H 4.821166 5.458664 7.180084 6.351115 4.310355 46 H 5.805920 6.817172 8.371369 6.278925 3.955899 47 H 5.431199 6.953952 8.829563 7.477560 5.104173 48 H 6.719107 8.079163 9.864365 7.988274 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649092 4.322117 47 H 4.729278 6.819614 6.074926 4.773343 4.901183 48 H 3.322473 5.107263 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676674605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278388349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000025 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2372 1185. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000436 0.000001441 -0.000000137 2 9 0.000001309 0.000001714 0.000000626 3 9 0.000000338 0.000000339 0.000000190 4 8 -0.000000116 -0.000000206 -0.000000027 5 7 0.000001574 -0.000000396 0.000000859 6 7 0.000001097 -0.000000950 0.000000486 7 7 0.000002549 -0.000000486 0.000001134 8 7 -0.000000772 0.000000171 -0.000000252 9 7 -0.000002405 -0.000003364 -0.000001128 10 6 0.000001937 -0.000001330 0.000000949 11 6 0.000001975 -0.000000325 0.000000954 12 6 0.000001032 0.000000366 0.000000496 13 6 0.000000288 0.000000420 0.000000168 14 6 -0.000000100 0.000001128 -0.000000092 15 6 -0.000000762 0.000001326 -0.000000370 16 6 -0.000000043 0.000000744 0.000000090 17 6 -0.000000626 0.000000667 -0.000000245 18 6 -0.000000605 0.000000144 -0.000000735 19 6 -0.000002331 -0.000002608 -0.000001188 20 6 -0.000001127 -0.000000696 -0.000000551 21 6 -0.000001164 -0.000000919 -0.000000464 22 6 -0.000001385 -0.000001661 -0.000000763 23 6 -0.000001693 -0.000002137 -0.000000779 24 6 -0.000001778 -0.000001838 -0.000000642 25 6 -0.000001367 -0.000001188 -0.000000696 26 6 0.000000617 0.000000698 0.000000292 27 6 0.000000340 0.000000391 0.000000205 28 6 0.000000642 0.000000676 0.000000241 29 6 0.000001086 0.000001281 0.000000509 30 6 0.000001310 0.000001646 0.000000619 31 6 0.000001091 0.000001355 0.000000490 32 1 0.000002014 -0.000001833 0.000000933 33 1 0.000002234 0.000000566 0.000001028 34 1 -0.000000332 -0.000000335 -0.000000198 35 1 0.000000215 0.000001619 0.000000098 36 1 -0.000000750 0.000000736 -0.000000293 37 1 -0.000000994 -0.000000527 -0.000000447 38 1 -0.000001572 -0.000001735 -0.000000761 39 1 -0.000001994 -0.000002204 -0.000000924 40 1 -0.000001390 -0.000000992 -0.000000603 41 1 -0.000000021 -0.000000079 -0.000000003 42 1 0.000001259 0.000001488 0.000000586 43 1 0.000001692 0.000002121 0.000000789 44 1 0.000001220 0.000000728 0.000000582 45 1 0.000000714 -0.000000126 0.000000291 46 1 -0.000001099 0.000000836 -0.000000514 47 1 -0.000001065 0.000001779 -0.000000508 48 1 -0.000000606 0.000001557 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003364 RMS 0.000001115 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 0.000000070 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= -5.32D-11 DEPred=-1.05D-11 R= 5.08D+00 Trust test= 5.08D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.00419367D-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= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 0.00000 -0.00001 -0.00001 3.13445 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00001 -0.00001 -3.11576 D5 1.20418 0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 0.00000 0.00000 -0.00000 -0.00000 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71942 -0.00000 0.00000 -0.00001 -0.00001 0.71941 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14012 D28 0.01029 0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 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-1.01545 -0.00000 0.00000 -0.00001 -0.00001 -1.01546 D48 0.07626 0.00000 0.00000 0.00000 0.00000 0.07626 D49 -3.07017 -0.00000 0.00000 0.00000 0.00000 -3.07017 D50 2.16685 -0.00000 0.00000 0.00000 0.00000 2.16686 D51 -0.97957 -0.00000 0.00000 0.00000 0.00000 -0.97957 D52 -2.01347 0.00000 0.00000 0.00000 0.00000 -2.01346 D53 1.12329 0.00000 0.00000 0.00000 0.00000 1.12329 D54 1.01697 0.00000 0.00000 -0.00001 -0.00001 1.01696 D55 3.11250 0.00000 0.00000 -0.00001 -0.00001 3.11249 D56 -1.07344 0.00000 0.00000 -0.00001 -0.00001 -1.07344 D57 -1.10901 -0.00000 0.00000 -0.00001 -0.00001 -1.10902 D58 0.98652 -0.00000 0.00000 -0.00001 -0.00001 0.98651 D59 3.08377 -0.00000 0.00000 -0.00001 -0.00001 3.08376 D60 3.09249 0.00000 0.00000 -0.00001 -0.00001 3.09248 D61 -1.09517 0.00000 0.00000 -0.00001 -0.00001 -1.09518 D62 1.00208 0.00000 0.00000 -0.00001 -0.00001 1.00207 D63 2.29720 0.00000 0.00000 0.00004 0.00004 2.29723 D64 -0.85219 0.00000 0.00000 0.00002 0.00002 -0.85217 D65 -1.84662 0.00000 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-0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.499003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900742 8.092270 6.695092 2 9 0 -1.721935 11.017729 3.033578 3 9 0 2.311651 9.208243 -0.085599 4 8 0 1.182225 8.320708 4.471586 5 7 0 1.081403 11.279523 4.988724 6 7 0 2.355817 11.068368 5.374955 7 7 0 2.181733 13.006207 4.224073 8 7 0 -0.474766 7.323570 6.509818 9 7 0 3.565078 4.010579 12.040688 10 6 0 2.971553 12.130592 4.894052 11 6 0 0.999607 12.431900 4.301565 12 6 0 0.044980 10.310223 5.235653 13 6 0 0.064272 9.133275 4.230944 14 6 0 -1.252590 8.310154 4.388839 15 6 0 -1.247107 7.079966 3.480825 16 6 0 -1.420935 7.886527 5.817144 17 6 0 -2.169456 7.369943 8.065334 18 6 0 -0.874243 7.027264 7.792968 19 6 0 2.814077 4.523606 11.322374 20 6 0 0.071300 6.388397 8.713540 21 6 0 -0.192599 6.308530 10.084379 22 6 0 0.700454 5.696638 10.942099 23 6 0 1.887090 5.154668 10.438777 24 6 0 2.164426 5.234468 9.071848 25 6 0 1.261915 5.846032 8.221774 26 6 0 0.183824 9.635114 2.804464 27 6 0 1.217001 9.191691 1.985628 28 6 0 1.306591 9.651790 0.684939 29 6 0 0.400623 10.547844 0.149006 30 6 0 -0.631538 11.001408 0.958247 31 6 0 -0.717790 10.539237 2.255862 32 1 0 4.028177 12.282117 5.038547 33 1 0 0.071212 12.800426 3.897896 34 1 0 1.026347 7.880752 5.322889 35 1 0 -2.084120 8.960768 4.117940 36 1 0 -2.727453 7.222425 8.973514 37 1 0 -1.096486 6.741284 10.489451 38 1 0 0.491364 5.641020 12.000443 39 1 0 3.081979 4.815847 8.684675 40 1 0 1.469478 5.903131 7.163693 41 1 0 1.944168 8.496001 2.372365 42 1 0 0.507732 10.882987 -0.871671 43 1 0 -1.364379 11.708322 0.598532 44 1 0 -0.909861 10.827912 5.198372 45 1 0 0.190836 9.913837 6.237837 46 1 0 -0.389485 6.452583 3.715206 47 1 0 -2.156697 6.498640 3.621142 48 1 0 -1.184089 7.378499 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832658 0.000000 3 F 8.625091 5.410482 0.000000 4 O 4.654759 4.216151 4.778206 0.000000 5 N 5.378452 3.427803 5.617157 3.005358 0.000000 6 N 6.183149 4.702412 5.768853 3.121382 1.348293 7 N 7.488942 4.539818 5.745840 4.797309 2.185601 8 N 2.551584 5.223646 7.403758 2.809678 4.514970 9 N 9.329653 12.576990 13.252684 9.030311 10.427674 10 C 7.350893 5.169976 5.811413 4.230294 2.075077 11 C 6.306669 3.318804 5.600056 4.118756 1.344191 12 C 3.965672 2.910616 5.887943 2.415635 1.440378 13 C 3.993372 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063981 5.790593 2.436244 3.824204 15 C 3.753769 3.991424 5.469342 2.902190 5.033090 16 C 1.732903 4.200389 7.107848 2.962344 4.296556 17 C 1.712920 6.230986 9.481422 5.005272 5.942931 18 C 2.538950 6.268507 8.773734 4.115050 5.456193 19 C 8.173509 11.465303 12.342613 8.000889 9.421237 20 C 3.976223 7.543764 9.507657 4.791884 6.230384 21 C 4.690739 8.615638 10.867753 6.119024 7.231843 22 C 6.061743 9.834973 11.684924 6.998956 8.170459 23 C 6.750409 10.111257 11.286018 6.791761 8.238086 24 C 6.282669 9.220120 9.983556 5.626012 7.374790 25 C 4.970317 7.909942 9.023240 4.493805 6.325189 26 C 5.199221 2.365593 3.614185 2.346010 2.877624 27 C 6.351660 3.615239 2.342758 2.634351 3.660056 28 C 7.500379 4.068644 1.341868 4.015712 4.606820 29 C 7.731759 3.612035 2.345548 4.925011 4.941830 30 C 6.820832 2.344404 3.601030 4.776969 4.388195 31 C 5.519030 1.357241 4.053578 3.666246 3.354646 32 H 8.264918 6.219515 6.217076 4.910565 3.113062 33 H 6.230854 2.672159 5.813052 4.650950 2.126861 34 H 4.165297 4.757585 5.715416 0.970864 3.415602 35 H 2.839520 2.353318 6.087182 3.347200 4.019382 36 H 2.444967 7.120270 10.554789 6.062933 6.844413 37 H 4.413350 8.617958 11.381255 6.625843 7.456327 38 H 6.757348 10.687018 12.732279 8.021328 9.016932 39 H 7.105374 9.668290 9.838915 5.800279 7.709829 40 H 4.910269 7.307673 8.011570 3.629688 5.812632 41 H 6.505545 4.498513 2.585328 2.240092 3.916336 42 H 8.755666 4.498949 2.583950 5.964110 5.901742 43 H 7.252881 2.556210 4.497958 5.741225 5.043758 44 H 3.699664 2.319877 6.397016 3.345312 2.052568 45 H 3.617325 3.891599 6.706830 2.576928 2.053897 46 H 4.227849 4.804226 5.416264 2.555831 5.204297 47 H 3.541529 4.577817 6.406872 3.897638 5.934005 48 H 4.647225 3.726988 4.682557 3.260527 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829454 6.676374 0.000000 9 N 9.782980 11.997268 7.608336 0.000000 10 C 1.318605 1.356241 6.131498 10.833342 0.000000 11 C 2.202429 1.316532 5.757185 11.721532 2.080961 12 C 2.436012 3.585712 3.288423 9.918927 3.463417 13 C 3.210066 4.413988 2.959537 9.974455 4.227990 14 C 4.647663 5.820192 2.465139 10.012346 5.717899 15 C 5.698784 6.886922 3.135388 10.288320 6.730760 16 C 4.958175 6.459738 1.300751 8.866555 6.177227 17 C 6.433862 8.090464 2.300816 7.744266 7.690954 18 C 5.710569 7.604194 1.376174 6.844785 7.016966 19 C 8.855264 11.078820 6.466605 1.158954 9.960641 20 C 6.186056 8.270710 2.455428 5.378700 7.481494 21 C 7.164437 9.210837 3.726582 4.819529 8.417111 22 C 7.911308 10.037722 4.865508 3.500823 9.117704 23 C 7.799605 10.017785 5.071412 2.586639 8.976834 24 C 6.909271 9.159757 4.230092 3.503390 8.103206 25 C 6.047627 8.252017 2.851311 4.822609 7.313842 26 C 3.657758 4.167876 4.416630 11.330319 4.285466 27 C 4.038113 4.526795 5.178826 11.552559 4.491606 28 C 5.010372 4.954135 6.520971 12.879327 5.160736 29 C 5.603952 5.081542 7.184857 13.934192 5.624076 30 C 5.332550 4.753875 6.661156 13.758771 5.454161 31 C 4.410871 4.285676 5.338138 12.518353 4.806631 32 H 2.093596 2.144069 6.857719 10.847248 1.077169 33 H 3.225081 2.145468 6.092305 12.480928 3.138945 34 H 3.454142 5.367737 1.993136 8.157955 4.693492 35 H 5.072978 5.879995 3.315346 10.917314 6.017471 36 H 7.319873 8.950387 3.339854 7.701912 8.556330 37 H 7.536585 9.447271 4.069775 5.620788 8.769382 38 H 8.765237 10.843212 5.823344 3.479608 9.938142 39 H 7.111650 9.369600 4.865092 3.484920 8.239327 40 H 5.537585 7.720257 2.495053 5.635457 6.796232 41 H 3.975182 4.881312 4.933999 10.780669 4.541439 42 H 6.516910 5.768617 8.253552 14.943439 6.393003 43 H 6.087990 5.234879 7.413552 14.645058 6.118015 44 H 3.279276 3.905404 3.766909 10.645111 4.105479 45 H 2.600894 4.193050 2.688211 8.939074 3.801598 46 H 5.621113 7.058334 2.928438 9.534968 6.702688 47 H 6.657406 7.844356 3.442942 10.479404 7.722572 48 H 5.897783 6.796856 4.135529 11.231588 6.774514 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697744 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529014 0.000000 16 C 5.368092 2.891599 2.505244 1.499285 2.477730 17 C 7.059201 4.642852 4.775083 3.904005 4.685354 18 C 6.701589 4.261767 4.243124 3.657465 4.328555 19 C 10.729640 8.843134 8.893754 8.885361 9.193372 20 C 7.539974 5.241862 5.256241 4.914151 5.440384 21 C 8.506348 6.291275 6.504450 6.129377 6.731570 22 C 9.463083 7.367384 7.566690 7.320524 7.834361 23 C 9.560915 7.552855 7.595338 7.511088 7.870392 24 C 8.712946 6.706097 6.560921 6.562501 6.804702 25 C 7.668800 5.506982 5.307262 5.204423 5.504034 26 C 3.275488 2.527000 1.516899 2.515760 3.005630 27 C 3.988706 3.631447 2.524607 3.556882 3.573069 28 C 4.572005 4.768039 3.792937 4.697688 4.577404 29 C 4.599151 5.104598 4.333169 5.071149 5.083523 30 C 3.985563 4.385386 3.832051 4.404260 4.703193 31 C 3.273610 3.084383 2.547411 3.131200 3.707731 32 H 3.120547 4.448940 5.126400 6.639662 7.570832 33 H 1.077347 2.826905 3.682250 4.707018 5.885200 34 H 4.664414 2.621645 1.920089 2.500078 3.033653 35 H 4.646703 2.757423 2.158267 1.090012 2.154976 36 H 7.928222 5.585024 5.825551 4.937370 5.690462 37 H 8.664101 6.453113 6.799844 6.301046 7.018421 38 H 10.278476 8.231835 8.528971 8.252403 8.813441 39 H 9.030625 7.162911 6.898004 7.032274 7.137737 40 H 7.144045 5.016871 4.583606 4.572005 4.725283 41 H 4.483894 3.885451 2.719272 3.784173 3.663069 42 H 5.422494 6.151553 5.412470 6.114832 6.040417 43 H 4.452465 5.044191 4.676144 5.091804 5.453718 44 H 2.650114 1.086790 2.180974 2.666817 4.136521 45 H 3.277789 1.087552 2.157062 2.841491 4.207092 46 H 6.166491 4.169161 2.767307 2.156224 1.088145 47 H 6.754909 4.688517 3.499408 2.165260 1.088569 48 H 5.812566 4.236034 2.803510 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425180 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712555 3.018461 2.496354 3.709270 1.398292 22 C 5.963310 4.394555 3.763943 2.447042 2.416783 23 C 6.305995 5.195792 4.258155 1.427686 2.792064 24 C 5.520989 4.935166 3.752754 2.447905 2.416839 25 C 4.140476 3.757803 2.478377 3.711029 1.397696 26 C 3.835238 6.192389 5.727614 10.276213 6.743220 27 C 4.831425 7.193725 6.540890 10.560137 7.378068 28 C 6.074132 8.471125 7.884685 11.904865 8.754091 29 C 6.521385 8.909130 8.511752 12.921314 9.526841 30 C 5.825333 8.127940 7.909876 12.698398 9.050879 31 C 4.496000 6.775081 6.558809 11.439561 7.717107 32 H 7.044164 8.467677 7.696365 10.057585 7.993646 33 H 5.482374 7.202658 7.028149 11.452158 8.019012 34 H 2.496699 4.242061 3.231404 7.103537 3.825670 35 H 2.116862 4.256750 4.325283 9.776738 5.690560 36 H 3.480042 1.076064 2.205938 6.596159 2.931929 37 H 4.821545 2.724486 2.720698 4.572128 2.154556 38 H 6.850720 5.055118 4.635666 2.665218 3.396874 39 H 6.158575 5.872356 4.619221 2.667327 3.396753 40 H 3.755202 4.025710 2.674452 4.583194 2.142991 41 H 4.854058 7.113354 6.283595 9.830530 6.939750 42 H 7.578837 9.968895 9.583967 13.944737 10.595663 43 H 6.468634 8.673108 8.597234 13.567624 9.808982 44 H 3.048905 4.665147 4.601969 9.545438 5.747032 45 H 2.623885 3.922005 3.447482 7.860566 4.309539 46 H 2.745583 4.788889 4.146492 8.476601 5.019939 47 H 2.700000 4.528816 4.396392 9.376477 5.559554 48 H 3.427345 5.714984 5.377459 10.154032 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781078 2.419640 1.397061 0.000000 25 C 2.408072 2.781676 2.404980 1.382448 0.000000 26 C 8.012804 9.055364 9.014336 7.910030 6.698259 27 C 8.711450 9.628115 9.391608 8.171397 7.077073 28 C 10.088332 11.009994 10.756321 9.517818 8.443321 29 C 10.818287 11.837016 11.712187 10.533758 9.381814 30 C 10.271419 11.383852 11.419645 10.339513 9.106145 31 C 8.914056 10.045541 10.136029 9.105241 7.844585 32 H 8.885894 9.449561 9.194958 8.331292 7.694694 33 H 8.971448 10.023999 10.224390 9.401864 8.275100 34 H 5.160378 6.037556 5.860437 4.727868 3.549523 35 H 6.797839 8.060865 8.379134 7.515095 6.143206 36 H 2.914568 4.237204 5.264658 5.281299 4.286563 37 H 1.080912 2.127244 3.379592 3.861818 3.392032 38 H 2.141185 1.080233 2.150207 3.397218 3.861880 39 H 3.861364 3.397560 2.149286 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138017 1.079759 41 H 8.296141 9.100747 8.731252 7.454474 6.457816 42 H 11.893324 12.903508 12.753137 11.555257 10.422593 43 H 10.977801 12.140562 12.261845 11.232111 9.968835 44 H 6.694202 7.868512 8.214041 7.466034 6.219059 45 H 5.285939 6.338341 6.570759 5.815769 4.650833 46 H 6.373844 7.347612 7.216217 6.058043 4.837787 47 H 6.757755 7.899553 8.039815 7.069684 5.768762 48 H 7.786298 8.873264 8.855670 7.735931 6.465849 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174631 5.174337 5.768844 6.330440 6.324714 33 H 3.350742 4.241765 4.665101 4.385979 3.517366 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032104 36 H 7.235591 8.262401 9.532880 9.935553 9.105936 37 H 8.310985 9.147224 10.505916 11.120073 10.450295 38 H 10.030623 10.650367 12.032934 12.827381 12.325775 39 H 8.136432 8.216044 9.514942 10.625587 10.571143 40 H 5.880772 6.139277 7.486871 8.480663 8.301461 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433485 5.669944 6.125344 5.452814 46 H 3.359559 3.615929 4.721664 5.487550 5.324586 47 H 3.997808 4.616196 5.527929 5.915375 5.449039 48 H 2.664452 3.042315 3.799653 4.217363 3.951502 31 32 33 34 35 31 C 0.000000 32 H 5.771063 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417715 5.335152 5.210190 0.000000 35 H 2.797456 7.017055 4.408725 3.506186 0.000000 36 H 7.756729 9.312517 8.044161 5.277449 5.197337 37 H 9.075232 9.309960 9.029137 5.700716 6.818921 38 H 10.973215 10.250912 10.820577 7.063450 8.932396 39 H 9.408777 8.362698 9.784246 4.992081 8.045124 40 H 7.096790 7.194070 7.758431 2.737866 5.590511 41 H 3.357738 5.078021 4.935917 3.150638 4.414764 42 H 3.376615 7.020098 5.159059 6.903256 5.942124 43 H 2.128750 7.008754 3.760242 6.533407 4.522534 44 H 2.962869 5.150192 2.558233 3.528477 2.456104 45 H 4.131931 4.666073 3.717799 2.380891 3.252342 46 H 4.351805 7.433063 6.367160 2.574663 3.053681 47 H 4.501208 8.585470 6.689744 3.864963 2.512797 48 H 3.200021 7.614902 5.754162 3.670522 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278072 0.000000 38 H 4.692964 2.452538 0.000000 39 H 6.294803 4.942074 4.287950 0.000000 40 H 4.757123 4.283380 4.941615 2.468954 0.000000 41 H 8.186648 8.843737 10.146991 7.394823 5.468558 42 H 10.990623 12.198455 13.898553 11.608647 9.502157 43 H 9.597998 11.071292 13.048352 11.517900 9.210446 44 H 5.527646 6.688114 8.668070 8.014613 5.811816 45 H 4.821207 5.458801 7.180174 6.351002 4.310209 46 H 5.805907 6.817154 8.371361 6.278980 3.955971 47 H 5.431161 6.953890 8.829520 7.477626 5.104257 48 H 6.719088 8.079150 9.864359 7.988313 5.618694 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705341 0.000000 45 H 4.475076 7.182254 6.118875 1.768489 0.000000 46 H 3.380046 6.439946 6.187637 4.649094 4.322120 47 H 4.729269 6.819607 6.074925 4.773348 4.901181 48 H 3.322475 5.107251 4.707011 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392632 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8672418606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8274132456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000054 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3013 1522. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000061 0.000001415 -0.000000077 2 9 0.000001347 0.000001661 0.000000620 3 9 0.000000419 0.000000333 0.000000152 4 8 -0.000000140 -0.000000219 -0.000000011 5 7 0.000001546 -0.000000207 0.000000562 6 7 0.000001476 -0.000001086 0.000000736 7 7 0.000002317 -0.000000785 0.000001053 8 7 -0.000000624 0.000000248 -0.000000314 9 7 -0.000002405 -0.000003311 -0.000001128 10 6 0.000001883 -0.000001291 0.000000918 11 6 0.000002019 0.000000130 0.000001072 12 6 0.000000915 0.000000061 0.000000363 13 6 0.000000432 0.000000509 0.000000138 14 6 -0.000000177 0.000001096 -0.000000055 15 6 -0.000000733 0.000001352 -0.000000320 16 6 -0.000000459 0.000000802 -0.000000415 17 6 -0.000000689 0.000000659 -0.000000247 18 6 -0.000000898 -0.000000017 -0.000000233 19 6 -0.000001896 -0.000003017 -0.000000773 20 6 -0.000001157 -0.000000662 -0.000000427 21 6 -0.000001249 -0.000000830 -0.000000637 22 6 -0.000001603 -0.000001478 -0.000000633 23 6 -0.000001890 -0.000001983 -0.000000851 24 6 -0.000001700 -0.000001909 -0.000001012 25 6 -0.000001470 -0.000001151 -0.000000700 26 6 0.000000546 0.000000798 0.000000278 27 6 0.000000396 0.000000411 0.000000094 28 6 0.000000549 0.000000673 0.000000349 29 6 0.000001072 0.000001309 0.000000496 30 6 0.000001340 0.000001625 0.000000591 31 6 0.000001041 0.000001357 0.000000532 32 1 0.000001965 -0.000001856 0.000000950 33 1 0.000002268 0.000000529 0.000001084 34 1 -0.000000352 -0.000000296 -0.000000152 35 1 0.000000252 0.000001628 0.000000105 36 1 -0.000000628 0.000000740 -0.000000355 37 1 -0.000000908 -0.000000464 -0.000000466 38 1 -0.000001511 -0.000001707 -0.000000677 39 1 -0.000001934 -0.000002307 -0.000000916 40 1 -0.000001406 -0.000001046 -0.000000689 41 1 -0.000000001 -0.000000081 -0.000000013 42 1 0.000001260 0.000001491 0.000000594 43 1 0.000001697 0.000002110 0.000000801 44 1 0.000001195 0.000000713 0.000000556 45 1 0.000000744 -0.000000093 0.000000390 46 1 -0.000001108 0.000000800 -0.000000532 47 1 -0.000001088 0.000001781 -0.000000514 48 1 -0.000000593 0.000001564 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001115 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 0.000000060 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= -8.64D-12 DEPred=-5.50D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.61639120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56000 0.44000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 0.00000 -0.00000 2.64239 R34 2.64126 0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 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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 0.000029 0.000004 NO Predicted change in Energy=-2.695874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900735 8.092274 6.695090 2 9 0 -1.721939 11.017719 3.033578 3 9 0 2.311665 9.208265 -0.085594 4 8 0 1.182229 8.320708 4.471585 5 7 0 1.081393 11.279524 4.988726 6 7 0 2.355810 11.068373 5.374951 7 7 0 2.181709 13.006218 4.224081 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565070 4.010570 12.040691 10 6 0 2.971537 12.130604 4.894051 11 6 0 0.999586 12.431905 4.301576 12 6 0 0.044976 10.310217 5.235654 13 6 0 0.064274 9.133271 4.230943 14 6 0 -1.252586 8.310145 4.388833 15 6 0 -1.247095 7.079957 3.480819 16 6 0 -1.420932 7.886518 5.817138 17 6 0 -2.169451 7.369949 8.065333 18 6 0 -0.874240 7.027263 7.792965 19 6 0 2.814071 4.523598 11.322376 20 6 0 0.071302 6.388395 8.713538 21 6 0 -0.192574 6.308578 10.084385 22 6 0 0.700476 5.696684 10.942106 23 6 0 1.887087 5.154663 10.438778 24 6 0 2.164400 5.234415 9.071841 25 6 0 1.261891 5.845982 8.221766 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217009 9.191700 1.985630 28 6 0 1.306600 9.651804 0.684942 29 6 0 0.400629 10.547855 0.149010 30 6 0 -0.631537 11.001410 0.958250 31 6 0 -0.717790 10.539235 2.255863 32 1 0 4.028161 12.282133 5.038543 33 1 0 0.071188 12.800429 3.897914 34 1 0 1.026351 7.880750 5.322887 35 1 0 -2.084117 8.960756 4.117932 36 1 0 -2.727445 7.222435 8.973515 37 1 0 -1.096439 6.741374 10.489459 38 1 0 0.491405 5.641104 12.000455 39 1 0 3.081933 4.815754 8.684664 40 1 0 1.469436 5.903043 7.163679 41 1 0 1.944178 8.496013 2.372366 42 1 0 0.507739 10.883002 -0.871665 43 1 0 -1.364380 11.708322 0.598536 44 1 0 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6.230975 9.481424 5.005269 5.942917 18 C 2.538949 6.268501 8.773737 4.115049 5.456187 19 C 8.173508 11.465302 12.342621 8.000893 9.421243 20 C 3.976222 7.543759 9.507661 4.791884 6.230381 21 C 4.690739 8.615616 10.867744 6.119009 7.231807 22 C 6.061743 9.834954 11.684918 6.998945 8.170430 23 C 6.750407 10.111255 11.286025 6.791763 8.238090 24 C 6.282667 9.220133 9.983576 5.626030 7.374827 25 C 4.970315 7.909956 9.023259 4.493826 6.325228 26 C 5.199216 2.365593 3.614185 2.346011 2.877622 27 C 6.351658 3.615239 2.342758 2.634352 3.660053 28 C 7.500378 4.068644 1.341868 4.015713 4.606816 29 C 7.731755 3.612035 2.345549 4.925011 4.941825 30 C 6.820826 2.344404 3.601030 4.776969 4.388190 31 C 5.519022 1.357241 4.053578 3.666246 3.354642 32 H 8.264906 6.219508 6.217058 4.910567 3.113062 33 H 6.230830 2.672160 5.813064 4.650958 2.126861 34 H 4.165296 4.757585 5.715418 0.970864 3.415605 35 H 2.839519 2.353315 6.087182 3.347200 4.019381 36 H 2.444969 7.120258 10.554791 6.062931 6.844396 37 H 4.413350 8.617920 11.381234 6.625816 7.456261 38 H 6.757348 10.686991 12.732265 8.021309 9.016884 39 H 7.105372 9.668315 9.838947 5.800310 7.709892 40 H 4.910265 7.307702 8.011604 3.629732 5.812705 41 H 6.505546 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901737 43 H 7.252873 2.556210 4.497958 5.741225 5.043753 44 H 3.699643 2.319878 6.397016 3.345311 2.052568 45 H 3.617312 3.891600 6.706827 2.576927 2.053897 46 H 4.227855 4.804229 5.416276 2.555832 5.204300 47 H 3.541544 4.577814 6.406877 3.897639 5.934004 48 H 4.647234 3.726991 4.682561 3.260521 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829460 6.676378 0.000000 9 N 9.782995 11.997282 7.608336 0.000000 10 C 1.318605 1.356241 6.131504 10.833360 0.000000 11 C 2.202429 1.316532 5.757187 11.721539 2.080961 12 C 2.436012 3.585712 3.288423 9.918929 3.463417 13 C 3.210064 4.413989 2.959537 9.974457 4.227989 14 C 4.647663 5.820192 2.465139 10.012346 5.717898 15 C 5.698783 6.886923 3.135385 10.288318 6.730759 16 C 4.958176 6.459735 1.300751 8.866555 6.177227 17 C 6.433854 8.090447 2.300816 7.744264 7.690943 18 C 5.710568 7.604188 1.376174 6.844785 7.016965 19 C 8.855278 11.078832 6.466606 1.158954 9.960657 20 C 6.186060 8.270709 2.455429 5.378700 7.481497 21 C 7.164403 9.210796 3.726578 4.819529 8.417074 22 C 7.911282 10.037689 4.865506 3.500823 9.117675 23 C 7.799616 10.017793 5.071412 2.586639 8.976846 24 C 6.909320 9.159804 4.230095 3.503391 8.103260 25 C 6.047676 8.252063 2.851315 4.822609 7.313894 26 C 3.657751 4.167875 4.416631 11.330322 4.285460 27 C 4.038102 4.526794 5.178829 11.552565 4.491597 28 C 5.010359 4.954131 6.520973 12.879334 5.160723 29 C 5.603939 5.081535 7.184859 13.934197 5.624062 30 C 5.332539 4.753868 6.661156 13.758774 5.454150 31 C 4.410863 4.285671 5.338138 12.518355 4.806622 32 H 2.093596 2.144069 6.857727 10.847271 1.077169 33 H 3.225081 2.145468 6.092304 12.480931 3.138945 34 H 3.454144 5.367742 1.993138 8.157958 4.693496 35 H 5.072977 5.879992 3.315346 10.917315 6.017469 36 H 7.319862 8.950367 3.339854 7.701908 8.556316 37 H 7.536520 9.447195 4.069768 5.620789 8.769311 38 H 8.765190 10.843156 5.823341 3.479609 9.938090 39 H 7.111729 9.369680 4.865097 3.484920 8.239414 40 H 5.537674 7.720341 2.495060 5.635458 6.796324 41 H 3.975172 4.881314 4.934003 10.780677 4.541433 42 H 6.516897 5.768610 8.253554 14.943445 6.392988 43 H 6.087979 5.234870 7.413551 14.645060 6.118002 44 H 3.279277 3.905403 3.766906 10.645109 4.105479 45 H 2.600897 4.193050 2.688213 8.939074 3.801599 46 H 5.621114 7.058341 2.928433 9.534963 6.702692 47 H 6.657405 7.844356 3.442942 10.479405 7.722572 48 H 5.897777 6.796855 4.135526 11.231584 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862130 3.896598 2.549210 1.529013 0.000000 16 C 5.368089 2.891596 2.505243 1.499285 2.477731 17 C 7.059182 4.642838 4.775078 3.904005 4.685360 18 C 6.701581 4.261759 4.243122 3.657465 4.328557 19 C 10.729646 8.843135 8.893755 8.885361 9.193370 20 C 7.539969 5.241857 5.256239 4.914150 5.440384 21 C 8.506307 6.291243 6.504433 6.129372 6.731577 22 C 9.463050 7.367358 7.566677 7.320520 7.834366 23 C 9.560918 7.552854 7.595339 7.511088 7.870390 24 C 8.712984 6.706121 6.560937 6.562505 6.804693 25 C 7.668838 5.507009 5.307280 5.204428 5.504025 26 C 3.275491 2.526999 1.516899 2.515761 3.005632 27 C 3.988710 3.631446 2.524607 3.556884 3.573074 28 C 4.572008 4.768037 3.792937 4.697690 4.577410 29 C 4.599152 5.104596 4.333169 5.071150 5.083528 30 C 3.985562 4.385385 3.832051 4.404261 4.703197 31 C 3.273610 3.084382 2.547410 3.131200 3.707733 32 H 3.120547 4.448940 5.126398 6.639661 7.570830 33 H 1.077347 2.826905 3.682255 4.707019 5.885205 34 H 4.664419 2.621644 1.920090 2.500078 3.033652 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928200 5.585009 5.825545 4.937371 5.690470 37 H 8.664027 6.453057 6.799813 6.301037 7.018431 38 H 10.278422 8.231795 8.528950 8.252398 8.813449 39 H 9.030691 7.162953 6.898032 7.032281 7.137724 40 H 7.144118 5.016926 4.583644 4.572014 4.725265 41 H 4.483899 3.885450 2.719273 3.784176 3.663074 42 H 5.422494 6.151551 5.412470 6.114833 6.040423 43 H 4.452462 5.044190 4.676144 5.091803 5.453721 44 H 2.650113 1.086790 2.180973 2.666815 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166498 4.169162 2.767309 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496353 3.709270 1.398292 22 C 5.963308 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520992 4.935163 3.752754 2.447906 2.416839 25 C 4.140479 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192385 5.727612 10.276216 6.743219 27 C 4.831427 7.193724 6.540891 10.560143 7.378070 28 C 6.074134 8.471125 7.884686 11.904871 8.754093 29 C 6.521386 8.909128 8.511751 12.921319 9.526841 30 C 5.825332 8.127934 7.909873 12.698400 9.050878 31 C 4.495998 6.775074 6.558805 11.439562 7.717105 32 H 7.044165 8.467668 7.696366 10.057606 7.993652 33 H 5.482368 7.202635 7.028137 11.452160 8.019003 34 H 2.496700 4.242060 3.231404 7.103539 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821539 2.724491 2.720696 4.572129 2.154556 38 H 6.850717 5.055121 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755206 4.025704 2.674451 4.583195 2.142991 41 H 4.854061 7.113356 6.283598 9.830537 6.939754 42 H 7.578838 9.968892 9.583966 13.944742 10.595664 43 H 6.468632 8.673101 8.597230 13.567625 9.808979 44 H 3.048898 4.665128 4.601957 9.545435 5.747023 45 H 2.623884 3.921991 3.447474 7.860566 4.309533 46 H 2.745582 4.788893 4.146491 8.476597 5.019937 47 H 2.700003 4.528829 4.396399 9.376479 5.559559 48 H 3.427346 5.714990 5.377460 10.154028 6.478000 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014338 7.910047 6.698277 27 C 8.711438 9.628105 9.391612 8.171416 7.077093 28 C 10.088320 11.009985 10.756326 9.517837 8.443340 29 C 10.818273 11.837005 11.712190 10.533776 9.381832 30 C 10.271402 11.383838 11.419646 10.339529 9.106161 31 C 8.914038 10.045526 10.136029 9.105256 7.844601 32 H 8.885859 9.449534 9.194975 8.331353 7.694752 33 H 8.971406 10.023963 10.224389 9.401895 8.275132 34 H 5.160364 6.037546 5.860439 4.727885 3.549543 35 H 6.797834 8.060861 8.379135 7.515100 6.143211 36 H 2.914573 4.237206 5.264654 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296132 9.100740 8.731258 7.454494 6.457837 42 H 11.893310 12.903497 12.753140 11.555275 10.422610 43 H 10.977782 12.140547 12.261845 11.232126 9.968850 44 H 6.694167 7.868484 8.214037 7.466053 6.219079 45 H 5.285903 6.338312 6.570757 5.815794 4.650863 46 H 6.373849 7.347616 7.216213 6.058030 4.837773 47 H 6.757774 7.899568 8.039817 7.069672 5.768749 48 H 7.786301 8.873266 8.855666 7.735922 6.465841 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174325 5.768827 6.330422 6.324700 33 H 3.350751 4.241776 4.665112 4.385989 3.517373 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235587 8.262400 9.532879 9.935550 9.105930 37 H 8.310955 9.147199 10.505892 11.120045 10.450263 38 H 10.030602 10.650350 12.032917 12.827361 12.325753 39 H 8.136461 8.216075 9.514974 10.625617 10.571171 40 H 5.880808 6.139314 7.486905 8.480695 8.301492 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125342 5.452813 46 H 3.359565 3.615940 4.721676 5.487561 5.324593 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771053 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417715 5.335156 5.210195 0.000000 35 H 2.797454 7.017052 4.408723 3.506187 0.000000 36 H 7.756721 9.312506 8.044134 5.277447 5.197338 37 H 9.075199 9.309889 9.029063 5.700692 6.818910 38 H 10.973191 10.250860 10.820522 7.063434 8.932389 39 H 9.408804 8.362796 9.784303 4.992109 8.045132 40 H 7.096822 7.194169 7.758495 2.737911 5.590521 41 H 3.357738 5.078011 4.935928 3.150639 4.414765 42 H 3.376615 7.020078 5.159068 6.903257 5.942123 43 H 2.128750 7.008739 3.760246 6.533407 4.522531 44 H 2.962869 5.150192 2.558230 3.528476 2.456103 45 H 4.131931 4.666074 3.717797 2.380890 3.252346 46 H 4.351811 7.433066 6.367168 2.574662 3.053682 47 H 4.501207 8.585470 6.689745 3.864964 2.512795 48 H 3.200024 7.614894 5.754169 3.670517 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692970 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186649 8.843716 10.146977 7.394855 5.468596 42 H 10.990621 12.198427 13.898534 11.608677 9.502189 43 H 9.597990 11.071257 13.048327 11.517927 9.210476 44 H 5.527626 6.688055 8.668028 8.014648 5.811860 45 H 4.821192 5.458739 7.180132 6.351046 4.310268 46 H 5.805912 6.817164 8.371368 6.278962 3.955945 47 H 5.431177 6.953919 8.829542 7.477604 5.104226 48 H 6.719096 8.079157 9.864364 7.988301 5.618679 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380057 6.439957 6.187644 4.649093 4.322119 47 H 4.729274 6.819610 6.074925 4.773345 4.901183 48 H 3.322475 5.107257 4.707017 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674545746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276259552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000029 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3464 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2372 627. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000067 0.000001332 -0.000000062 2 9 0.000001335 0.000001687 0.000000615 3 9 0.000000370 0.000000334 0.000000175 4 8 -0.000000086 -0.000000197 -0.000000086 5 7 0.000001312 -0.000000291 0.000000719 6 7 0.000001440 -0.000001106 0.000000680 7 7 0.000002393 -0.000000811 0.000001222 8 7 -0.000000468 0.000000174 -0.000000499 9 7 -0.000002393 -0.000003358 -0.000001116 10 6 0.000001888 -0.000001060 0.000000786 11 6 0.000002180 0.000000019 0.000000897 12 6 0.000000934 0.000000198 0.000000423 13 6 0.000000297 0.000000426 0.000000153 14 6 -0.000000092 0.000001111 -0.000000031 15 6 -0.000000782 0.000001350 -0.000000354 16 6 -0.000000545 0.000000949 -0.000000257 17 6 -0.000000778 0.000000749 -0.000000339 18 6 -0.000000963 0.000000051 -0.000000165 19 6 -0.000002328 -0.000002641 -0.000001193 20 6 -0.000001100 -0.000000693 -0.000000489 21 6 -0.000001181 -0.000000915 -0.000000410 22 6 -0.000001353 -0.000001652 -0.000000785 23 6 -0.000001739 -0.000002105 -0.000000755 24 6 -0.000001737 -0.000001890 -0.000000596 25 6 -0.000001300 -0.000001225 -0.000000685 26 6 0.000000566 0.000000772 0.000000276 27 6 0.000000360 0.000000396 0.000000171 28 6 0.000000611 0.000000688 0.000000249 29 6 0.000001066 0.000001296 0.000000518 30 6 0.000001323 0.000001626 0.000000638 31 6 0.000001072 0.000001370 0.000000485 32 1 0.000001958 -0.000001879 0.000000955 33 1 0.000002261 0.000000516 0.000001073 34 1 -0.000000340 -0.000000350 -0.000000127 35 1 0.000000255 0.000001600 0.000000116 36 1 -0.000000660 0.000000734 -0.000000353 37 1 -0.000000970 -0.000000506 -0.000000467 38 1 -0.000001559 -0.000001720 -0.000000769 39 1 -0.000001988 -0.000002226 -0.000000937 40 1 -0.000001386 -0.000000999 -0.000000719 41 1 0.000000003 -0.000000095 0.000000006 42 1 0.000001262 0.000001486 0.000000591 43 1 0.000001701 0.000002110 0.000000795 44 1 0.000001222 0.000000732 0.000000574 45 1 0.000000740 -0.000000132 0.000000389 46 1 -0.000001079 0.000000804 -0.000000518 47 1 -0.000001061 0.000001785 -0.000000511 48 1 -0.000000596 0.000001556 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000046 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=-2.70D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.80307662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 -0.00000 0.00000 -0.00001 -0.00001 3.13445 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11576 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00000 0.00000 1.20417 D6 -0.89368 -0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97417 0.00000 0.00000 0.00000 0.00000 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 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D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.281656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900741 8.092272 6.695093 2 9 0 -1.721934 11.017729 3.033579 3 9 0 2.311651 9.208244 -0.085600 4 8 0 1.182225 8.320706 4.471585 5 7 0 1.081404 11.279522 4.988722 6 7 0 2.355820 11.068365 5.374950 7 7 0 2.181732 13.006206 4.224071 8 7 0 -0.474767 7.323570 6.509819 9 7 0 3.565078 4.010580 12.040689 10 6 0 2.971554 12.130590 4.894046 11 6 0 0.999606 12.431900 4.301566 12 6 0 0.044982 10.310222 5.235653 13 6 0 0.064272 9.133273 4.230944 14 6 0 -1.252590 8.310154 4.388839 15 6 0 -1.247109 7.079966 3.480825 16 6 0 -1.420935 7.886527 5.817144 17 6 0 -2.169457 7.369945 8.065334 18 6 0 -0.874244 7.027264 7.792969 19 6 0 2.814077 4.523607 11.322375 20 6 0 0.071300 6.388397 8.713541 21 6 0 -0.192602 6.308524 10.084379 22 6 0 0.700451 5.696632 10.942099 23 6 0 1.887090 5.154668 10.438778 24 6 0 2.164429 5.234475 9.071850 25 6 0 1.261917 5.846039 8.221776 26 6 0 0.183824 9.635114 2.804464 27 6 0 1.217001 9.191691 1.985628 28 6 0 1.306591 9.651791 0.684938 29 6 0 0.400623 10.547845 0.149007 30 6 0 -0.631538 11.001409 0.958248 31 6 0 -0.717789 10.539238 2.255863 32 1 0 4.028179 12.282115 5.038538 33 1 0 0.071210 12.800427 3.897901 34 1 0 1.026346 7.880750 5.322888 35 1 0 -2.084120 8.960768 4.117940 36 1 0 -2.727453 7.222428 8.973515 37 1 0 -1.096492 6.741273 10.489450 38 1 0 0.491358 5.641009 12.000442 39 1 0 3.081985 4.815859 8.684678 40 1 0 1.469483 5.903141 7.163695 41 1 0 1.944168 8.496001 2.372364 42 1 0 0.507732 10.882989 -0.871670 43 1 0 -1.364378 11.708323 0.598534 44 1 0 -0.909859 10.827910 5.198374 45 1 0 0.190839 9.913835 6.237837 46 1 0 -0.389488 6.452581 3.715207 47 1 0 -2.156699 6.498642 3.621141 48 1 0 -1.184088 7.378498 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832656 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654759 4.216151 4.778207 0.000000 5 N 5.378452 3.427802 5.617156 3.005360 0.000000 6 N 6.183150 4.702410 5.768847 3.121382 1.348293 7 N 7.488941 4.539815 5.745838 4.797311 2.185601 8 N 2.551584 5.223645 7.403760 2.809679 4.514970 9 N 9.329653 12.576989 13.252685 9.030311 10.427674 10 C 7.350893 5.169973 5.811407 4.230295 2.075077 11 C 6.306667 3.318802 5.600057 4.118759 1.344191 12 C 3.965672 2.910616 5.887943 2.415635 1.440378 13 C 3.993372 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063980 5.790594 2.436243 3.824204 15 C 3.753769 3.991424 5.469344 2.902189 5.033090 16 C 1.732903 4.200388 7.107849 2.962344 4.296557 17 C 1.712920 6.230984 9.481424 5.005272 5.942931 18 C 2.538949 6.268506 8.773736 4.115051 5.456194 19 C 8.173510 11.465302 12.342615 8.000889 9.421236 20 C 3.976223 7.543763 9.507659 4.791885 6.230384 21 C 4.690740 8.615640 10.867757 6.119027 7.231848 22 C 6.061744 9.834973 11.684927 6.998959 8.170464 23 C 6.750409 10.111256 11.286020 6.791761 8.238086 24 C 6.282669 9.220117 9.983556 5.626010 7.374786 25 C 4.970317 7.909939 9.023240 4.493803 6.325184 26 C 5.199221 2.365593 3.614185 2.346010 2.877623 27 C 6.351660 3.615239 2.342758 2.634352 3.660055 28 C 7.500380 4.068644 1.341868 4.015712 4.606818 29 C 7.731758 3.612035 2.345548 4.925011 4.941828 30 C 6.820832 2.344404 3.601030 4.776969 4.388193 31 C 5.519029 1.357241 4.053578 3.666246 3.354644 32 H 8.264919 6.219512 6.217068 4.910565 3.113062 33 H 6.230851 2.672159 5.813057 4.650954 2.126861 34 H 4.165298 4.757585 5.715417 0.970864 3.415603 35 H 2.839520 2.353317 6.087182 3.347200 4.019381 36 H 2.444967 7.120268 10.554790 6.062934 6.844412 37 H 4.413351 8.617962 11.381260 6.625848 7.456336 38 H 6.757348 10.687020 12.732283 8.021331 9.016939 39 H 7.105374 9.668285 9.838914 5.800275 7.709821 40 H 4.910269 7.307667 8.011568 3.629682 5.812622 41 H 6.505546 4.498513 2.585328 2.240093 3.916335 42 H 8.755666 4.498949 2.583950 5.964110 5.901740 43 H 7.252880 2.556210 4.497958 5.741225 5.043756 44 H 3.699661 2.319878 6.397016 3.345311 2.052568 45 H 3.617326 3.891600 6.706829 2.576927 2.053897 46 H 4.227848 4.804227 5.416268 2.555832 5.204298 47 H 3.541530 4.577816 6.406873 3.897639 5.934004 48 H 4.647226 3.726989 4.682558 3.260525 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829455 6.676375 0.000000 9 N 9.782981 11.997269 7.608336 0.000000 10 C 1.318605 1.356241 6.131500 10.833344 0.000000 11 C 2.202429 1.316532 5.757185 11.721531 2.080961 12 C 2.436013 3.585712 3.288422 9.918925 3.463417 13 C 3.210066 4.413988 2.959537 9.974454 4.227990 14 C 4.647663 5.820191 2.465139 10.012346 5.717899 15 C 5.698784 6.886922 3.135388 10.288321 6.730759 16 C 4.958176 6.459738 1.300751 8.866555 6.177228 17 C 6.433865 8.090463 2.300816 7.744267 7.690956 18 C 5.710572 7.604194 1.376174 6.844786 7.016969 19 C 8.855266 11.078821 6.466606 1.158954 9.960643 20 C 6.186059 8.270712 2.455429 5.378700 7.481497 21 C 7.164445 9.210843 3.726583 4.819528 8.417120 22 C 7.911316 10.037728 4.865509 3.500823 9.117712 23 C 7.799608 10.017787 5.071413 2.586639 8.976837 24 C 6.909268 9.159753 4.230092 3.503390 8.103204 25 C 6.047623 8.252012 2.851310 4.822609 7.313839 26 C 3.657755 4.167875 4.416631 11.330318 4.285463 27 C 4.038109 4.526794 5.178828 11.552560 4.491602 28 C 5.010366 4.954133 6.520972 12.879328 5.160730 29 C 5.603946 5.081538 7.184858 13.934192 5.624070 30 C 5.332545 4.753871 6.661156 13.758770 5.454156 31 C 4.410867 4.285674 5.338138 12.518352 4.806627 32 H 2.093596 2.144069 6.857722 10.847252 1.077169 33 H 3.225081 2.145468 6.092303 12.480926 3.138945 34 H 3.454143 5.367738 1.993137 8.157954 4.693493 35 H 5.072978 5.879994 3.315346 10.917314 6.017470 36 H 7.319875 8.950386 3.339854 7.701913 8.556331 37 H 7.536598 9.447282 4.069777 5.620788 8.769395 38 H 8.765247 10.843221 5.823346 3.479608 9.938154 39 H 7.111642 9.369593 4.865091 3.484920 8.239320 40 H 5.537575 7.720247 2.495051 5.635457 6.796223 41 H 3.975178 4.881312 4.934001 10.780671 4.541437 42 H 6.516905 5.768613 8.253553 14.943439 6.392997 43 H 6.087985 5.234875 7.413552 14.645057 6.118009 44 H 3.279277 3.905403 3.766907 10.645108 4.105479 45 H 2.600895 4.193050 2.688211 8.939071 3.801599 46 H 5.621114 7.058337 2.928438 9.534968 6.702690 47 H 6.657406 7.844355 3.442944 10.479407 7.722572 48 H 5.897781 6.796855 4.135529 11.231587 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697744 2.530032 1.560956 0.000000 15 C 5.862128 3.896598 2.549210 1.529014 0.000000 16 C 5.368092 2.891598 2.505244 1.499285 2.477730 17 C 7.059200 4.642851 4.775084 3.904005 4.685354 18 C 6.701589 4.261766 4.243125 3.657465 4.328556 19 C 10.729639 8.843132 8.893753 8.885361 9.193373 20 C 7.539974 5.241861 5.256241 4.914151 5.440385 21 C 8.506352 6.291278 6.504452 6.129378 6.731570 22 C 9.463086 7.367386 7.566692 7.320525 7.834361 23 C 9.560915 7.552854 7.595338 7.511088 7.870393 24 C 8.712941 6.706092 6.560919 6.562501 6.804703 25 C 7.668795 5.506977 5.307260 5.204423 5.504036 26 C 3.275489 2.527000 1.516899 2.515760 3.005630 27 C 3.988708 3.631447 2.524607 3.556882 3.573071 28 C 4.572006 4.768038 3.792937 4.697688 4.577406 29 C 4.599151 5.104597 4.333169 5.071149 5.083524 30 C 3.985562 4.385386 3.832051 4.404260 4.703194 31 C 3.273609 3.084383 2.547411 3.131200 3.707732 32 H 3.120547 4.448940 5.126399 6.639662 7.570831 33 H 1.077347 2.826905 3.682252 4.707019 5.885202 34 H 4.664416 2.621644 1.920089 2.500078 3.033653 35 H 4.646702 2.757423 2.158267 1.090012 2.154976 36 H 7.928220 5.585023 5.825551 4.937370 5.690462 37 H 8.664108 6.453119 6.799849 6.301049 7.018421 38 H 10.278482 8.231838 8.528974 8.252405 8.813441 39 H 9.030617 7.162903 6.898000 7.032273 7.137739 40 H 7.144036 5.016862 4.583601 4.572004 4.725285 41 H 4.483896 3.885451 2.719273 3.784174 3.663071 42 H 5.422494 6.151552 5.412470 6.114832 6.040419 43 H 4.452463 5.044190 4.676144 5.091803 5.453719 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207093 46 H 6.166494 4.169162 2.767308 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165260 1.088569 48 H 5.812567 4.236034 2.803509 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222856 1.367183 0.000000 19 C 7.717002 6.598906 5.685835 0.000000 20 C 3.586122 2.530731 1.466171 4.219749 0.000000 21 C 4.712557 3.018462 2.496354 3.709270 1.398293 22 C 5.963311 4.394556 3.763943 2.447042 2.416783 23 C 6.305996 5.195793 4.258156 1.427686 2.792065 24 C 5.520990 4.935167 3.752755 2.447905 2.416840 25 C 4.140476 3.757804 2.478378 3.711029 1.397696 26 C 3.835238 6.192389 5.727615 10.276213 6.743221 27 C 4.831426 7.193726 6.540892 10.560138 7.378069 28 C 6.074133 8.471126 7.884686 11.904866 8.754093 29 C 6.521386 8.909130 8.511753 12.921314 9.526842 30 C 5.825333 8.127939 7.909876 12.698397 9.050879 31 C 4.496000 6.775080 6.558809 11.439560 7.717107 32 H 7.044165 8.467680 7.696369 10.057589 7.993651 33 H 5.482372 7.202654 7.028147 11.452156 8.019010 34 H 2.496700 4.242062 3.231405 7.103537 3.825671 35 H 2.116862 4.256750 4.325283 9.776738 5.690560 36 H 3.480042 1.076064 2.205938 6.596160 2.931930 37 H 4.821547 2.724486 2.720698 4.572128 2.154556 38 H 6.850721 5.055119 4.635666 2.665218 3.396874 39 H 6.158574 5.872357 4.619221 2.667327 3.396753 40 H 3.755201 4.025711 2.674453 4.583194 2.142992 41 H 4.854059 7.113355 6.283597 9.830532 6.939752 42 H 7.578837 9.968895 9.583968 13.944737 10.595664 43 H 6.468633 8.673107 8.597234 13.567623 9.808982 44 H 3.048903 4.665145 4.601967 9.545435 5.747029 45 H 2.623886 3.922005 3.447482 7.860564 4.309538 46 H 2.745582 4.788888 4.146491 8.476602 5.019939 47 H 2.700001 4.528817 4.396394 9.376480 5.559557 48 H 3.427345 5.714984 5.377460 10.154032 6.478002 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781078 2.419639 1.397061 0.000000 25 C 2.408072 2.781676 2.404980 1.382448 0.000000 26 C 8.012806 9.055366 9.014336 7.910028 6.698257 27 C 8.711453 9.628117 9.391609 8.171397 7.077073 28 C 10.088335 11.009997 10.756323 9.517817 8.443321 29 C 10.818290 11.837018 11.712187 10.533757 9.381813 30 C 10.271421 11.383853 11.419645 10.339511 9.106143 31 C 8.914058 10.045543 10.136029 9.105239 7.844582 32 H 8.885904 9.449571 9.194963 8.331290 7.694692 33 H 8.971450 10.024000 10.224388 9.401859 8.275095 34 H 5.160381 6.037558 5.860438 4.727866 3.549520 35 H 6.797841 8.060866 8.379135 7.515095 6.143206 36 H 2.914568 4.237205 5.264659 5.281301 4.286564 37 H 1.080912 2.127244 3.379592 3.861818 3.392033 38 H 2.141185 1.080233 2.150207 3.397218 3.861879 39 H 3.861364 3.397560 2.149286 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296145 9.100750 8.731254 7.454474 6.457816 42 H 11.893326 12.903510 12.753137 11.555256 10.422592 43 H 10.977803 12.140564 12.261845 11.232109 9.968833 44 H 6.694203 7.868513 8.214039 7.466028 6.219052 45 H 5.285942 6.338343 6.570756 5.815763 4.650827 46 H 6.373843 7.347611 7.216217 6.058044 4.837789 47 H 6.757756 7.899554 8.039818 7.069688 5.768767 48 H 7.786298 8.873264 8.855670 7.735931 6.465850 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174331 5.768837 6.330432 6.324708 33 H 3.350746 4.241769 4.665105 4.385983 3.517368 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235591 8.262402 9.532881 9.935553 9.105935 37 H 8.310989 9.147229 10.505921 11.120077 10.450299 38 H 10.030626 10.650371 12.032938 12.827384 12.325778 39 H 8.136428 8.216042 9.514940 10.625585 10.571139 40 H 5.880768 6.139274 7.486868 8.480660 8.301457 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433485 5.669943 6.125344 5.452814 46 H 3.359561 3.615933 4.721668 5.487554 5.324588 47 H 3.997808 4.616197 5.527930 5.915375 5.449039 48 H 2.664452 3.042315 3.799653 4.217364 3.951504 31 32 33 34 35 31 C 0.000000 32 H 5.771058 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417715 5.335153 5.210191 0.000000 35 H 2.797455 7.017053 4.408724 3.506186 0.000000 36 H 7.756728 9.312520 8.044156 5.277450 5.197337 37 H 9.075236 9.309975 9.029142 5.700721 6.818923 38 H 10.973217 10.250926 10.820580 7.063453 8.932397 39 H 9.408773 8.362691 9.784238 4.992077 8.045123 40 H 7.096785 7.194061 7.758423 2.737860 5.590510 41 H 3.357738 5.078016 4.935921 3.150639 4.414764 42 H 3.376615 7.020089 5.159063 6.903256 5.942124 43 H 2.128750 7.008747 3.760243 6.533407 4.522533 44 H 2.962869 5.150192 2.558232 3.528476 2.456103 45 H 4.131931 4.666073 3.717798 2.380890 3.252344 46 H 4.351807 7.433064 6.367163 2.574664 3.053682 47 H 4.501207 8.585470 6.689744 3.864964 2.512796 48 H 3.200022 7.614898 5.754164 3.670520 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278070 0.000000 38 H 4.692964 2.452538 0.000000 39 H 6.294805 4.942074 4.287950 0.000000 40 H 4.757125 4.283380 4.941615 2.468954 0.000000 41 H 8.186649 8.843742 10.146995 7.394821 5.468555 42 H 10.990623 12.198459 13.898557 11.608644 9.502154 43 H 9.597996 11.071295 13.048354 11.517896 9.210442 44 H 5.527643 6.688118 8.668072 8.014605 5.811807 45 H 4.821207 5.458808 7.180179 6.350993 4.310198 46 H 5.805906 6.817153 8.371359 6.278982 3.955974 47 H 5.431163 6.953890 8.829520 7.477631 5.104264 48 H 6.719089 8.079151 9.864359 7.988314 5.618695 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380050 6.439950 6.187640 4.649093 4.322120 47 H 4.729270 6.819608 6.074925 4.773347 4.901182 48 H 3.322475 5.107253 4.707013 4.427714 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392632 0.0703520 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8672726826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8274440652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000032 -0.000008 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000282 0.000001478 -0.000000155 2 9 0.000001328 0.000001675 0.000000630 3 9 0.000000391 0.000000342 0.000000166 4 8 -0.000000136 -0.000000222 -0.000000031 5 7 0.000001575 -0.000000116 0.000000598 6 7 0.000001447 -0.000001086 0.000000668 7 7 0.000002208 -0.000000609 0.000001024 8 7 -0.000000663 0.000000114 -0.000000024 9 7 -0.000002329 -0.000003382 -0.000001056 10 6 0.000001924 -0.000001475 0.000001030 11 6 0.000001955 -0.000000007 0.000000999 12 6 0.000000901 0.000000119 0.000000432 13 6 0.000000428 0.000000504 0.000000159 14 6 -0.000000125 0.000001097 -0.000000072 15 6 -0.000000736 0.000001318 -0.000000359 16 6 -0.000000386 0.000000789 -0.000000186 17 6 -0.000000390 0.000000589 -0.000000336 18 6 -0.000000703 0.000000001 -0.000000366 19 6 -0.000001949 -0.000002946 -0.000000813 20 6 -0.000001184 -0.000000622 -0.000000599 21 6 -0.000001213 -0.000000799 -0.000000813 22 6 -0.000001691 -0.000001438 -0.000000590 23 6 -0.000001855 -0.000002007 -0.000000908 24 6 -0.000001761 -0.000001857 -0.000001152 25 6 -0.000001597 -0.000001126 -0.000000617 26 6 0.000000615 0.000000733 0.000000260 27 6 0.000000374 0.000000409 0.000000126 28 6 0.000000574 0.000000659 0.000000367 29 6 0.000001095 0.000001291 0.000000491 30 6 0.000001325 0.000001642 0.000000579 31 6 0.000001048 0.000001352 0.000000550 32 1 0.000002034 -0.000001832 0.000000947 33 1 0.000002308 0.000000521 0.000001093 34 1 -0.000000356 -0.000000297 -0.000000176 35 1 0.000000221 0.000001641 0.000000088 36 1 -0.000000694 0.000000743 -0.000000314 37 1 -0.000000912 -0.000000470 -0.000000437 38 1 -0.000001506 -0.000001705 -0.000000651 39 1 -0.000001951 -0.000002309 -0.000000901 40 1 -0.000001407 -0.000001067 -0.000000591 41 1 -0.000000028 -0.000000061 -0.000000020 42 1 0.000001258 0.000001495 0.000000586 43 1 0.000001688 0.000002118 0.000000794 44 1 0.000001213 0.000000720 0.000000565 45 1 0.000000736 -0.000000091 0.000000330 46 1 -0.000001110 0.000000824 -0.000000521 47 1 -0.000001085 0.000001782 -0.000000509 48 1 -0.000000596 0.000001566 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000070 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= -1.05D-11 DEPred=-1.28D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.62230786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13445 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20417 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97417 -0.00000 0.00000 -0.00000 -0.00000 -2.97417 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 -0.00000 0.00000 0.00001 0.00001 2.76821 D16 0.71942 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.823430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092278 6.695086 2 9 0 -1.721943 11.017709 3.033579 3 9 0 2.311678 9.208288 -0.085590 4 8 0 1.182235 8.320707 4.471584 5 7 0 1.081382 11.279526 4.988729 6 7 0 2.355802 11.068380 5.374945 7 7 0 2.181683 13.006232 4.224089 8 7 0 -0.474762 7.323550 6.509807 9 7 0 3.565059 4.010560 12.040695 10 6 0 2.971520 12.130617 4.894049 11 6 0 0.999564 12.431911 4.301587 12 6 0 0.044972 10.310211 5.235655 13 6 0 0.064277 9.133267 4.230942 14 6 0 -1.252580 8.310136 4.388828 15 6 0 -1.247082 7.079948 3.480814 16 6 0 -1.420929 7.886510 5.817133 17 6 0 -2.169445 7.369955 8.065331 18 6 0 -0.874237 7.027261 7.792962 19 6 0 2.814063 4.523589 11.322378 20 6 0 0.071304 6.388393 8.713537 21 6 0 -0.192548 6.308628 10.084390 22 6 0 0.700499 5.696732 10.942114 23 6 0 1.887082 5.154656 10.438778 24 6 0 2.164371 5.234357 9.071833 25 6 0 1.261866 5.845927 8.221757 26 6 0 0.183831 9.635116 2.804465 27 6 0 1.217017 9.191709 1.985631 28 6 0 1.306609 9.651819 0.684946 29 6 0 0.400634 10.547867 0.149015 30 6 0 -0.631536 11.001413 0.958254 31 6 0 -0.717789 10.539233 2.255865 32 1 0 4.028144 12.282153 5.038535 33 1 0 0.071162 12.800432 3.897932 34 1 0 1.026357 7.880747 5.322885 35 1 0 -2.084113 8.960743 4.117923 36 1 0 -2.727437 7.222444 8.973515 37 1 0 -1.096390 6.741470 10.489468 38 1 0 0.491447 5.641193 12.000469 39 1 0 3.081883 4.815655 8.684652 40 1 0 1.469391 5.902950 7.163664 41 1 0 1.944190 8.496025 2.372367 42 1 0 0.507745 10.883018 -0.871659 43 1 0 -1.364382 11.708322 0.598540 44 1 0 -0.909876 10.827887 5.198378 45 1 0 0.190834 9.913822 6.237838 46 1 0 -0.389461 6.452567 3.715206 47 1 0 -2.156672 6.498620 3.621119 48 1 0 -1.184049 7.378481 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832630 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654754 4.216150 4.778209 0.000000 5 N 5.378421 3.427796 5.617149 3.005365 0.000000 6 N 6.183128 4.702400 5.768824 3.121382 1.348293 7 N 7.488904 4.539806 5.745833 4.797321 2.185601 8 N 2.551585 5.223641 7.403766 2.809682 4.514975 9 N 9.329650 12.576989 13.252702 9.030319 10.427691 10 C 7.350866 5.169962 5.811385 4.230300 2.075077 11 C 6.306627 3.318797 5.600063 4.118770 1.344191 12 C 3.965642 2.910616 5.887940 2.415636 1.440378 13 C 3.993360 2.859262 4.867123 1.402851 2.493024 14 C 2.843006 3.063976 5.790598 2.436244 3.824204 15 C 3.753786 3.991425 5.469354 2.902186 5.033091 16 C 1.732903 4.200379 7.107854 2.962345 4.296553 17 C 1.712920 6.230962 9.481426 5.005267 5.942903 18 C 2.538949 6.268493 8.773740 4.115049 5.456182 19 C 8.173506 11.465301 12.342631 8.000897 9.421251 20 C 3.976222 7.543753 9.507666 4.791885 6.230379 21 C 4.690738 8.615592 10.867735 6.118994 7.231769 22 C 6.061742 9.834934 11.684912 6.998933 8.170401 23 C 6.750406 10.111252 11.286033 6.791766 8.238095 24 C 6.282665 9.220147 9.983598 5.626050 7.374868 25 C 4.970312 7.909970 9.023281 4.493849 6.325270 26 C 5.199211 2.365593 3.614185 2.346011 2.877619 27 C 6.351657 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068643 1.341868 4.015714 4.606811 29 C 7.731751 3.612035 2.345549 4.925012 4.941819 30 C 6.820818 2.344404 3.601030 4.776970 4.388185 31 C 5.519013 1.357241 4.053578 3.666246 3.354638 32 H 8.264895 6.219499 6.217037 4.910569 3.113061 33 H 6.230804 2.672159 5.813076 4.650967 2.126861 34 H 4.165295 4.757584 5.715419 0.970864 3.415609 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120245 10.554792 6.062928 6.844380 37 H 4.413349 8.617878 11.381212 6.625787 7.456190 38 H 6.757348 10.686961 12.732251 8.021289 9.016835 39 H 7.105369 9.668342 9.838982 5.800344 7.709959 40 H 4.910262 7.307733 8.011641 3.629780 5.812784 41 H 6.505547 4.498513 2.585328 2.240095 3.916333 42 H 8.755659 4.498949 2.583950 5.964111 5.901731 43 H 7.252863 2.556211 4.497958 5.741225 5.043747 44 H 3.699620 2.319879 6.397017 3.345311 2.052568 45 H 3.617300 3.891601 6.706825 2.576926 2.053898 46 H 4.227860 4.804232 5.416291 2.555833 5.204303 47 H 3.541560 4.577811 6.406882 3.897639 5.934004 48 H 4.647243 3.726994 4.682563 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829467 6.676382 0.000000 9 N 9.783013 11.997299 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833382 0.000000 11 C 2.202430 1.316532 5.757189 11.721549 2.080961 12 C 2.436013 3.585712 3.288423 9.918930 3.463417 13 C 3.210061 4.413990 2.959538 9.974460 4.227988 14 C 4.647662 5.820191 2.465138 10.012346 5.717898 15 C 5.698780 6.886924 3.135382 10.288314 6.730757 16 C 4.958177 6.459733 1.300751 8.866555 6.177227 17 C 6.433847 8.090431 2.300817 7.744262 7.690933 18 C 5.710569 7.604182 1.376174 6.844784 7.016964 19 C 8.855295 11.078846 6.466606 1.158954 9.960677 20 C 6.186065 8.270709 2.455428 5.378699 7.481502 21 C 7.164370 9.210755 3.726574 4.819529 8.417038 22 C 7.911257 10.037656 4.865503 3.500823 9.117648 23 C 7.799630 10.017804 5.071412 2.586639 8.976862 24 C 6.909374 9.159856 4.230098 3.503391 8.103319 25 C 6.047731 8.252113 2.851319 4.822609 7.313952 26 C 3.657742 4.167874 4.416632 11.330326 4.285453 27 C 4.038090 4.526793 5.178832 11.552572 4.491587 28 C 5.010344 4.954127 6.520976 12.879342 5.160710 29 C 5.603924 5.081528 7.184860 13.934203 5.624047 30 C 5.332526 4.753859 6.661156 13.758777 5.454136 31 C 4.410853 4.285665 5.338137 12.518357 4.806612 32 H 2.093596 2.144069 6.857736 10.847301 1.077169 33 H 3.225082 2.145468 6.092303 12.480936 3.138945 34 H 3.454148 5.367749 1.993141 8.157961 4.693502 35 H 5.072976 5.879989 3.315346 10.917315 6.017466 36 H 7.319853 8.950347 3.339854 7.701903 8.556303 37 H 7.536453 9.447115 4.069759 5.620791 8.769237 38 H 8.765143 10.843098 5.823337 3.479609 9.938038 39 H 7.111815 9.369767 4.865102 3.484919 8.239510 40 H 5.537771 7.720432 2.495068 5.635459 6.796424 41 H 3.975162 4.881316 4.934008 10.780685 4.541426 42 H 6.516881 5.768601 8.253556 14.943451 6.392971 43 H 6.087967 5.234859 7.413550 14.645062 6.117988 44 H 3.279278 3.905401 3.766901 10.645107 4.105479 45 H 2.600899 4.193049 2.688214 8.939075 3.801601 46 H 5.621115 7.058347 2.928427 9.534956 6.702695 47 H 6.657404 7.844355 3.442942 10.479404 7.722571 48 H 5.897769 6.796854 4.135522 11.231578 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505243 1.499285 2.477731 17 C 7.059163 4.642824 4.775073 3.904006 4.685366 18 C 6.701572 4.261751 4.243119 3.657464 4.328558 19 C 10.729654 8.843136 8.893757 8.885361 9.193367 20 C 7.539965 5.241851 5.256238 4.914150 5.440384 21 C 8.506265 6.291209 6.504414 6.129367 6.731582 22 C 9.463016 7.367331 7.566662 7.320516 7.834370 23 C 9.560922 7.552853 7.595340 7.511087 7.870387 24 C 8.713025 6.706147 6.560954 6.562508 6.804683 25 C 7.668880 5.507037 5.307300 5.204432 5.504014 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988715 3.631445 2.524608 3.556885 3.573078 28 C 4.572011 4.768036 3.792937 4.697691 4.577415 29 C 4.599152 5.104595 4.333169 5.071151 5.083533 30 C 3.985560 4.385384 3.832051 4.404260 4.703201 31 C 3.273608 3.084381 2.547410 3.131199 3.707736 32 H 3.120548 4.448940 5.126395 6.639660 7.570828 33 H 1.077347 2.826905 3.682260 4.707019 5.885209 34 H 4.664425 2.621644 1.920090 2.500079 3.033650 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928178 5.584994 5.825540 4.937371 5.690477 37 H 8.663949 6.452997 6.799779 6.301026 7.018441 38 H 10.278366 8.231753 8.528927 8.252392 8.813457 39 H 9.030762 7.162998 6.898061 7.032288 7.137709 40 H 7.144197 5.016984 4.583683 4.572022 4.725244 41 H 4.483905 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040429 43 H 4.452458 5.044188 4.676144 5.091802 5.453725 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277786 1.087552 2.157062 2.841495 4.207093 46 H 6.166505 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712549 3.018466 2.496352 3.709271 1.398292 22 C 5.963306 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757795 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276219 6.743219 27 C 4.831429 7.193724 6.540892 10.560149 7.378072 28 C 6.074135 8.471124 7.884687 11.904878 8.754096 29 C 6.521386 8.909124 8.511750 12.921324 9.526842 30 C 5.825330 8.127927 7.909869 12.698403 9.050876 31 C 4.495995 6.775067 6.558801 11.439564 7.717102 32 H 7.044167 8.467661 7.696369 10.057633 7.993661 33 H 5.482362 7.202611 7.028124 11.452162 8.018995 34 H 2.496702 4.242059 3.231404 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821531 2.724496 2.720694 4.572131 2.154555 38 H 6.850714 5.055123 4.635665 2.665218 3.396874 39 H 6.158582 5.872347 4.619221 2.667327 3.396753 40 H 3.755210 4.025697 2.674450 4.583196 2.142991 41 H 4.854064 7.113358 6.283601 9.830545 6.939758 42 H 7.578838 9.968889 9.583966 13.944748 10.595665 43 H 6.468628 8.673092 8.597225 13.567627 9.808976 44 H 3.048890 4.665108 4.601945 9.545432 5.747013 45 H 2.623884 3.921977 3.447466 7.860566 4.309527 46 H 2.745581 4.788897 4.146490 8.476591 5.019933 47 H 2.700006 4.528842 4.396405 9.376478 5.559563 48 H 3.427346 5.714996 5.377460 10.154023 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012771 9.055338 9.014340 7.910065 6.698296 27 C 8.711425 9.628096 9.391617 8.171437 7.077114 28 C 10.088308 11.009976 10.756331 9.517857 8.443361 29 C 10.818257 11.836993 11.712193 10.533795 9.381851 30 C 10.271383 11.383823 11.419647 10.339546 9.106179 31 C 8.914018 10.045510 10.136029 9.105272 7.844618 32 H 8.885825 9.449509 9.194997 8.331420 7.694816 33 H 8.971361 10.023927 10.224388 9.401929 8.275166 34 H 5.160351 6.037535 5.860442 4.727903 3.549565 35 H 6.797828 8.060857 8.379134 7.515105 6.143216 36 H 2.914578 4.237207 5.264649 5.281283 4.286546 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296123 9.100734 8.731265 7.454516 6.457859 42 H 11.893295 12.903486 12.753144 11.555294 10.422630 43 H 10.977761 12.140530 12.261845 11.232143 9.968866 44 H 6.694130 7.868453 8.214031 7.466072 6.219100 45 H 5.285865 6.338282 6.570755 5.815821 4.650894 46 H 6.373853 7.347618 7.216207 6.058015 4.837757 47 H 6.757792 7.899583 8.039817 7.069658 5.768733 48 H 7.786304 8.873267 8.855661 7.735912 6.465830 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174613 5.174312 5.768809 6.330402 6.324683 33 H 3.350760 4.241787 4.665123 4.385998 3.517380 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235582 8.262400 9.532878 9.935546 9.105923 37 H 8.310922 9.147173 10.505865 11.120014 10.450228 38 H 10.030580 10.650333 12.032899 12.827340 12.325728 39 H 8.136492 8.216109 9.515008 10.625650 10.571202 40 H 5.880845 6.139353 7.486942 8.480731 8.301526 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224166 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359573 3.615951 4.721688 5.487572 5.324602 47 H 3.997809 4.616202 5.527937 5.915380 5.449040 48 H 2.664453 3.042316 3.799659 4.217373 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417715 5.335162 5.210200 0.000000 35 H 2.797451 7.017049 4.408720 3.506187 0.000000 36 H 7.756713 9.312497 8.044106 5.277446 5.197338 37 H 9.075162 9.309817 9.028984 5.700666 6.818897 38 H 10.973165 10.250809 10.820464 7.063416 8.932382 39 H 9.408834 8.362904 9.784364 4.992139 8.045140 40 H 7.096856 7.194276 7.758563 2.737960 5.590530 41 H 3.357738 5.078000 4.935940 3.150641 4.414765 42 H 3.376615 7.020056 5.159078 6.903258 5.942121 43 H 2.128750 7.008722 3.760250 6.533407 4.522528 44 H 2.962870 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717794 2.380889 3.252350 46 H 4.351818 7.433068 6.367177 2.574659 3.053682 47 H 4.501206 8.585468 6.689746 3.864965 2.512793 48 H 3.200028 7.614886 5.754176 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278105 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294782 4.942074 4.287950 0.000000 40 H 4.757100 4.283378 4.941617 2.468956 0.000000 41 H 8.186651 8.843694 10.146963 7.394890 5.468637 42 H 10.990617 12.198397 13.898513 11.608710 9.502224 43 H 9.597981 11.071220 13.048300 11.517957 9.210509 44 H 5.527605 6.687992 8.667984 8.014685 5.811907 45 H 4.821177 5.458674 7.180086 6.351092 4.310332 46 H 5.805916 6.817173 8.371374 6.278941 3.955916 47 H 5.431192 6.953949 8.829565 7.477579 5.104192 48 H 6.719103 8.079162 9.864368 7.988286 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182251 6.118873 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649092 4.322118 47 H 4.729278 6.819613 6.074924 4.773343 4.901185 48 H 3.322473 5.107262 4.707023 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677486553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279200290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000062 0.000016 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3102 1556. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000309 0.000001352 -0.000000084 2 9 0.000001295 0.000001737 0.000000611 3 9 0.000000314 0.000000351 0.000000208 4 8 -0.000000061 -0.000000179 -0.000000075 5 7 0.000001305 -0.000000454 0.000000820 6 7 0.000001252 -0.000000994 0.000000587 7 7 0.000002516 -0.000000669 0.000001205 8 7 -0.000000601 0.000000087 -0.000000339 9 7 -0.000002418 -0.000003385 -0.000001137 10 6 0.000001908 -0.000001076 0.000000804 11 6 0.000002203 -0.000000156 0.000000925 12 6 0.000001001 0.000000352 0.000000483 13 6 0.000000193 0.000000350 0.000000160 14 6 -0.000000034 0.000001144 -0.000000092 15 6 -0.000000812 0.000001317 -0.000000395 16 6 -0.000000299 0.000000942 -0.000000086 17 6 -0.000000624 0.000000721 -0.000000248 18 6 -0.000000782 0.000000103 -0.000000416 19 6 -0.000002193 -0.000002650 -0.000001061 20 6 -0.000001122 -0.000000707 -0.000000550 21 6 -0.000001149 -0.000000880 -0.000000551 22 6 -0.000001577 -0.000001561 -0.000000735 23 6 -0.000001693 -0.000002158 -0.000000802 24 6 -0.000001752 -0.000001836 -0.000000781 25 6 -0.000001458 -0.000001158 -0.000000663 26 6 0.000000618 0.000000708 0.000000275 27 6 0.000000332 0.000000393 0.000000230 28 6 0.000000672 0.000000693 0.000000166 29 6 0.000001087 0.000001270 0.000000534 30 6 0.000001303 0.000001640 0.000000650 31 6 0.000001101 0.000001371 0.000000439 32 1 0.000001963 -0.000001866 0.000000937 33 1 0.000002244 0.000000539 0.000001052 34 1 -0.000000329 -0.000000374 -0.000000160 35 1 0.000000220 0.000001593 0.000000121 36 1 -0.000000716 0.000000762 -0.000000371 37 1 -0.000000944 -0.000000540 -0.000000425 38 1 -0.000001544 -0.000001727 -0.000000709 39 1 -0.000001946 -0.000002265 -0.000000931 40 1 -0.000001361 -0.000001028 -0.000000640 41 1 -0.000000003 -0.000000096 0.000000022 42 1 0.000001262 0.000001486 0.000000590 43 1 0.000001693 0.000002116 0.000000786 44 1 0.000001234 0.000000735 0.000000590 45 1 0.000000728 -0.000000164 0.000000355 46 1 -0.000001065 0.000000822 -0.000000503 47 1 -0.000001047 0.000001785 -0.000000505 48 1 -0.000000603 0.000001553 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000038 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= 7.73D-12 DEPred=-4.82D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.34762779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Quartic linear search produced a step of -0.64398. Iteration 1 RMS(Cart)= 0.00004022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 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1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 -0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -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 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.826889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092294 6.695098 2 9 0 -1.721939 11.017717 3.033575 3 9 0 2.311666 9.208260 -0.085593 4 8 0 1.182229 8.320709 4.471587 5 7 0 1.081392 11.279526 4.988724 6 7 0 2.355808 11.068378 5.374951 7 7 0 2.181708 13.006219 4.224075 8 7 0 -0.474766 7.323559 6.509814 9 7 0 3.565068 4.010558 12.040685 10 6 0 2.971535 12.130607 4.894049 11 6 0 0.999585 12.431905 4.301570 12 6 0 0.044975 10.310219 5.235653 13 6 0 0.064274 9.133271 4.230943 14 6 0 -1.252586 8.310146 4.388835 15 6 0 -1.247096 7.079956 3.480824 16 6 0 -1.420932 7.886523 5.817141 17 6 0 -2.169446 7.369968 8.065340 18 6 0 -0.874239 7.027269 7.792969 19 6 0 2.814070 4.523589 11.322372 20 6 0 0.071302 6.388396 8.713540 21 6 0 -0.192583 6.308558 10.084383 22 6 0 0.700468 5.696661 10.942103 23 6 0 1.887086 5.154657 10.438775 24 6 0 2.164407 5.234428 9.071841 25 6 0 1.261898 5.845999 8.221768 26 6 0 0.183827 9.635113 2.804464 27 6 0 1.217009 9.191697 1.985630 28 6 0 1.306600 9.651800 0.684942 29 6 0 0.400630 10.547849 0.149009 30 6 0 -0.631536 11.001406 0.958247 31 6 0 -0.717790 10.539233 2.255861 32 1 0 4.028159 12.282139 5.038542 33 1 0 0.071188 12.800427 3.897905 34 1 0 1.026350 7.880750 5.322888 35 1 0 -2.084117 8.960756 4.117932 36 1 0 -2.727438 7.222463 8.973525 37 1 0 -1.096455 6.741339 10.489458 38 1 0 0.491389 5.641066 12.000450 39 1 0 3.081946 4.815780 8.684664 40 1 0 1.469450 5.903075 7.163683 41 1 0 1.944179 8.496011 2.372368 42 1 0 0.507740 10.882995 -0.871667 43 1 0 -1.364380 11.708317 0.598532 44 1 0 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6.230971 9.481424 5.005267 5.942908 18 C 2.538949 6.268501 8.773737 4.115049 5.456187 19 C 8.173509 11.465305 12.342618 8.000892 9.421250 20 C 3.976223 7.543761 9.507660 4.791884 6.230384 21 C 4.690739 8.615626 10.867749 6.119015 7.231824 22 C 6.061743 9.834963 11.684921 6.998950 8.170447 23 C 6.750408 10.111258 11.286022 6.791763 8.238096 24 C 6.282668 9.220129 9.983568 5.626023 7.374820 25 C 4.970316 7.909950 9.023252 4.493818 6.325218 26 C 5.199213 2.365593 3.614185 2.346011 2.877622 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731753 3.612035 2.345548 4.925011 4.941825 30 C 6.820823 2.344404 3.601030 4.776969 4.388190 31 C 5.519018 1.357241 4.053578 3.666246 3.354643 32 H 8.264894 6.219509 6.217061 4.910568 3.113062 33 H 6.230818 2.672158 5.813060 4.650957 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415608 35 H 2.839518 2.353315 6.087182 3.347200 4.019380 36 H 2.444968 7.120252 10.554790 6.062927 6.844383 37 H 4.413350 8.617937 11.381244 6.625827 7.456288 38 H 6.757348 10.687004 12.732271 8.021317 9.016909 39 H 7.105373 9.668306 9.838934 5.800299 7.709877 40 H 4.910267 7.307689 8.011591 3.629715 5.812681 41 H 6.505545 4.498513 2.585328 2.240093 3.916335 42 H 8.755662 4.498949 2.583950 5.964110 5.901737 43 H 7.252869 2.556210 4.497958 5.741225 5.043753 44 H 3.699630 2.319879 6.397016 3.345311 2.052568 45 H 3.617300 3.891600 6.706827 2.576926 2.053897 46 H 4.227861 4.804229 5.416278 2.555833 5.204300 47 H 3.541554 4.577815 6.406880 3.897639 5.934005 48 H 4.647239 3.726991 4.682563 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676382 0.000000 9 N 9.783002 11.997291 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833369 0.000000 11 C 2.202429 1.316532 5.757191 11.721548 2.080961 12 C 2.436013 3.585712 3.288427 9.918934 3.463417 13 C 3.210065 4.413989 2.959539 9.974458 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698785 6.886923 3.135382 10.288312 6.730760 16 C 4.958175 6.459734 1.300751 8.866555 6.177226 17 C 6.433844 8.090438 2.300816 7.744266 7.690934 18 C 5.710567 7.604187 1.376174 6.844785 7.016964 19 C 8.855285 11.078841 6.466606 1.158954 9.960665 20 C 6.186063 8.270713 2.455428 5.378700 7.481501 21 C 7.164421 9.210816 3.726581 4.819529 8.417094 22 C 7.911300 10.037709 4.865507 3.500823 9.117695 23 C 7.799622 10.017801 5.071412 2.586639 8.976854 24 C 6.909312 9.159796 4.230093 3.503391 8.103252 25 C 6.047665 8.252052 2.851312 4.822609 7.313883 26 C 3.657753 4.167875 4.416633 11.330322 4.285461 27 C 4.038105 4.526794 5.178830 11.552563 4.491599 28 C 5.010361 4.954130 6.520974 12.879332 5.160725 29 C 5.603941 5.081534 7.184860 13.934196 5.624064 30 C 5.332540 4.753867 6.661158 13.758774 5.454151 31 C 4.410864 4.285671 5.338139 12.518356 4.806623 32 H 2.093596 2.144069 6.857732 10.847281 1.077169 33 H 3.225082 2.145468 6.092307 12.480940 3.138945 34 H 3.454149 5.367745 1.993139 8.157958 4.693500 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319849 8.950353 3.339854 7.701911 8.556301 37 H 7.536549 9.447227 4.069773 5.620789 8.769342 38 H 8.765216 10.843185 5.823343 3.479609 9.938119 39 H 7.111712 9.369662 4.865093 3.484920 8.239396 40 H 5.537648 7.720315 2.495054 5.635458 6.796297 41 H 3.975175 4.881313 4.934004 10.780674 4.541435 42 H 6.516899 5.768608 8.253555 14.943443 6.392989 43 H 6.087981 5.234869 7.413553 14.645061 6.118003 44 H 3.279277 3.905403 3.766909 10.645115 4.105479 45 H 2.600896 4.193050 2.688217 8.939081 3.801599 46 H 5.621116 7.058341 2.928428 9.534955 6.702693 47 H 6.657407 7.844356 3.442937 10.479397 7.722573 48 H 5.897780 6.796857 4.135523 11.231577 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862129 3.896598 2.549211 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059174 4.642830 4.775075 3.904005 4.685363 18 C 6.701580 4.261759 4.243122 3.657465 4.328556 19 C 10.729654 8.843140 8.893757 8.885360 9.193364 20 C 7.539973 5.241859 5.256240 4.914150 5.440381 21 C 8.506326 6.291257 6.504440 6.129374 6.731571 22 C 9.463068 7.367372 7.566683 7.320522 7.834360 23 C 9.560925 7.552859 7.595340 7.511087 7.870385 24 C 8.712977 6.706116 6.560932 6.562501 6.804689 25 C 7.668828 5.507000 5.307273 5.204424 5.504022 26 C 3.275490 2.527000 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573075 28 C 4.572006 4.768037 3.792937 4.697690 4.577412 29 C 4.599150 5.104596 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084382 2.547410 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826904 3.682254 4.707017 5.885203 34 H 4.664421 2.621646 1.920090 2.500076 3.033649 35 H 4.646700 2.757423 2.158267 1.090012 2.154976 36 H 7.928187 5.584998 5.825541 4.937370 5.690474 37 H 8.664057 6.453080 6.799827 6.301043 7.018427 38 H 10.278449 8.231814 8.528960 8.252401 8.813442 39 H 9.030675 7.162941 6.898022 7.032276 7.137720 40 H 7.144094 5.016906 4.583628 4.572007 4.725264 41 H 4.483898 3.885450 2.719273 3.784176 3.663075 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452460 5.044190 4.676144 5.091804 5.453722 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166498 4.169162 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236034 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425180 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219750 0.000000 21 C 4.712555 3.018462 2.496354 3.709270 1.398292 22 C 5.963310 4.394556 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520990 4.935165 3.752754 2.447906 2.416839 25 C 4.140477 3.757802 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276216 6.743220 27 C 4.831427 7.193723 6.540891 10.560141 7.378070 28 C 6.074134 8.471123 7.884686 11.904870 8.754093 29 C 6.521386 8.909126 8.511751 12.921318 9.526841 30 C 5.825332 8.127932 7.909873 12.698401 9.050878 31 C 4.495998 6.775071 6.558806 11.439564 7.717106 32 H 7.044164 8.467658 7.696365 10.057615 7.993655 33 H 5.482366 7.202627 7.028137 11.452168 8.019007 34 H 2.496699 4.242057 3.231403 7.103539 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596158 2.931928 37 H 4.821543 2.724488 2.720697 4.572129 2.154556 38 H 6.850719 5.055120 4.635666 2.665218 3.396874 39 H 6.158576 5.872355 4.619221 2.667327 3.396753 40 H 3.755203 4.025707 2.674451 4.583195 2.142991 41 H 4.854061 7.113354 6.283597 9.830535 6.939753 42 H 7.578838 9.968891 9.583967 13.944741 10.595664 43 H 6.468631 8.673098 8.597231 13.567627 9.808980 44 H 3.048896 4.665120 4.601957 9.545441 5.747026 45 H 2.623882 3.921981 3.447473 7.860572 4.309536 46 H 2.745582 4.788897 4.146490 8.476589 5.019933 47 H 2.700003 4.528834 4.396397 9.376471 5.559554 48 H 3.427346 5.714992 5.377459 10.154022 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012795 9.055357 9.014338 7.910041 6.698270 27 C 8.711443 9.628110 9.391611 8.171409 7.077085 28 C 10.088326 11.009989 10.756325 9.517829 8.443333 29 C 10.818279 11.837010 11.712189 10.533769 9.381825 30 C 10.271410 11.383845 11.419647 10.339523 9.106155 31 C 8.914046 10.045534 10.136031 9.105251 7.844594 32 H 8.885879 9.449554 9.194983 8.331344 7.694740 33 H 8.971424 10.023981 10.224396 9.401889 8.275123 34 H 5.160370 6.037551 5.860439 4.727879 3.549535 35 H 6.797838 8.060864 8.379135 7.515097 6.143208 36 H 2.914570 4.237205 5.264657 5.281297 4.286560 37 H 1.080912 2.127245 3.379593 3.861818 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384857 3.861398 3.385377 2.138018 1.079759 41 H 8.296136 9.100743 8.731256 7.454486 6.457829 42 H 11.893316 12.903502 12.753139 11.555268 10.422603 43 H 10.977791 12.140554 12.261847 11.232121 9.968844 44 H 6.694182 7.868497 8.214042 7.466048 6.219072 45 H 5.285919 6.338327 6.570762 5.815789 4.650854 46 H 6.373842 7.347608 7.216206 6.058025 4.837771 47 H 6.757764 7.899558 8.039809 7.069669 5.768748 48 H 7.786297 8.873261 8.855661 7.735918 6.465837 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174327 5.768830 6.330424 6.324701 33 H 3.350748 4.241772 4.665108 4.385985 3.517369 34 H 3.182781 3.590575 4.972495 5.854398 5.615796 35 H 2.706201 3.936684 4.874416 4.944207 4.032102 36 H 7.235583 8.262398 9.532877 9.935547 9.105926 37 H 8.310968 9.147211 10.505903 11.120058 10.450278 38 H 10.030612 10.650358 12.032925 12.827370 12.325763 39 H 8.136450 8.216063 9.514961 10.625605 10.571160 40 H 5.880793 6.139299 7.486891 8.480682 8.301479 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125342 5.452813 46 H 3.359566 3.615941 4.721678 5.487562 5.324595 47 H 3.997810 4.616201 5.527936 5.915380 5.449042 48 H 2.664454 3.042319 3.799659 4.217370 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771054 0.000000 33 H 2.903755 4.150578 0.000000 34 H 4.417715 5.335161 5.210195 0.000000 35 H 2.797454 7.017052 4.408721 3.506185 0.000000 36 H 7.756717 9.312491 8.044122 5.277444 5.197337 37 H 9.075214 9.309920 9.029092 5.700702 6.818917 38 H 10.973202 10.250890 10.820548 7.063441 8.932394 39 H 9.408794 8.362776 9.784289 4.992099 8.045127 40 H 7.096808 7.194141 7.758473 2.737893 5.590514 41 H 3.357738 5.078013 4.935925 3.150639 4.414765 42 H 3.376615 7.020080 5.159064 6.903257 5.942123 43 H 2.128750 7.008740 3.760243 6.533407 4.522531 44 H 2.962870 5.150192 2.558231 3.528477 2.456103 45 H 4.131931 4.666074 3.717797 2.380892 3.252345 46 H 4.351812 7.433068 6.367167 2.574658 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512795 48 H 3.200026 7.614898 5.754168 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278078 0.000000 38 H 4.692967 2.452539 0.000000 39 H 6.294800 4.942074 4.287950 0.000000 40 H 4.757119 4.283379 4.941616 2.468954 0.000000 41 H 8.186648 8.843726 10.146983 7.394842 5.468581 42 H 10.990618 12.198440 13.898543 11.608665 9.502176 43 H 9.597985 11.071273 13.048339 11.517917 9.210463 44 H 5.527614 6.688079 8.668048 8.014637 5.811843 45 H 4.821179 5.458765 7.180152 6.351034 4.310247 46 H 5.805917 6.817157 8.371359 6.278958 3.955946 47 H 5.431184 6.953908 8.829530 7.477603 5.104231 48 H 6.719099 8.079154 9.864359 7.988296 5.618677 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380058 6.439959 6.187646 4.649092 4.322118 47 H 4.729275 6.819613 6.074927 4.773345 4.901181 48 H 3.322477 5.107259 4.707019 4.427715 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675985578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277699315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= -0.000024 0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000053 -0.000007 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2409 1385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2907 2706. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000050 0.000001386 -0.000000078 2 9 0.000001340 0.000001685 0.000000615 3 9 0.000000403 0.000000323 0.000000149 4 8 -0.000000111 -0.000000208 -0.000000077 5 7 0.000001435 -0.000000267 0.000000675 6 7 0.000001354 -0.000001071 0.000000614 7 7 0.000002404 -0.000000670 0.000001158 8 7 -0.000000546 0.000000280 -0.000000495 9 7 -0.000002474 -0.000003301 -0.000001186 10 6 0.000001904 -0.000001231 0.000000872 11 6 0.000002116 -0.000000060 0.000001003 12 6 0.000000924 0.000000175 0.000000437 13 6 0.000000305 0.000000467 0.000000130 14 6 -0.000000144 0.000001064 -0.000000012 15 6 -0.000000738 0.000001383 -0.000000346 16 6 -0.000000426 0.000000881 -0.000000244 17 6 -0.000000818 0.000000659 -0.000000339 18 6 -0.000000932 0.000000101 -0.000000225 19 6 -0.000002055 -0.000002835 -0.000000936 20 6 -0.000001116 -0.000000713 -0.000000488 21 6 -0.000001119 -0.000000834 -0.000000398 22 6 -0.000001435 -0.000001602 -0.000000740 23 6 -0.000001884 -0.000002007 -0.000000875 24 6 -0.000001712 -0.000001904 -0.000000711 25 6 -0.000001366 -0.000001312 -0.000000690 26 6 0.000000560 0.000000760 0.000000295 27 6 0.000000380 0.000000398 0.000000159 28 6 0.000000568 0.000000690 0.000000322 29 6 0.000001078 0.000001301 0.000000492 30 6 0.000001330 0.000001629 0.000000621 31 6 0.000001055 0.000001367 0.000000507 32 1 0.000001985 -0.000001850 0.000000939 33 1 0.000002256 0.000000528 0.000001066 34 1 -0.000000329 -0.000000354 -0.000000120 35 1 0.000000233 0.000001594 0.000000099 36 1 -0.000000682 0.000000719 -0.000000340 37 1 -0.000000954 -0.000000464 -0.000000452 38 1 -0.000001523 -0.000001703 -0.000000751 39 1 -0.000001988 -0.000002265 -0.000000922 40 1 -0.000001389 -0.000001016 -0.000000727 41 1 -0.000000003 -0.000000090 -0.000000012 42 1 0.000001257 0.000001488 0.000000593 43 1 0.000001701 0.000002107 0.000000795 44 1 0.000001208 0.000000730 0.000000566 45 1 0.000000755 -0.000000108 0.000000373 46 1 -0.000001089 0.000000806 -0.000000510 47 1 -0.000001070 0.000001781 -0.000000518 48 1 -0.000000597 0.000001564 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001114 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 0.000000037 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= 2.46D-11 DEPred=-8.83D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.57110195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 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2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.107773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900730 8.092275 6.695086 2 9 0 -1.721942 11.017710 3.033579 3 9 0 2.311678 9.208286 -0.085589 4 8 0 1.182233 8.320707 4.471584 5 7 0 1.081382 11.279525 4.988729 6 7 0 2.355803 11.068378 5.374945 7 7 0 2.181685 13.006231 4.224090 8 7 0 -0.474763 7.323551 6.509808 9 7 0 3.565062 4.010563 12.040694 10 6 0 2.971522 12.130615 4.894049 11 6 0 0.999566 12.431910 4.301587 12 6 0 0.044972 10.310211 5.235656 13 6 0 0.064277 9.133267 4.230942 14 6 0 -1.252581 8.310136 4.388828 15 6 0 -1.247083 7.079949 3.480814 16 6 0 -1.420930 7.886511 5.817133 17 6 0 -2.169447 7.369953 8.065331 18 6 0 -0.874238 7.027261 7.792962 19 6 0 2.814065 4.523592 11.322378 20 6 0 0.071303 6.388393 8.713537 21 6 0 -0.192549 6.308626 10.084390 22 6 0 0.700499 5.696730 10.942113 23 6 0 1.887083 5.154658 10.438778 24 6 0 2.164373 5.234361 9.071833 25 6 0 1.261867 5.845930 8.221758 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191708 1.985631 28 6 0 1.306608 9.651817 0.684946 29 6 0 0.400635 10.547866 0.149015 30 6 0 -0.631535 11.001414 0.958254 31 6 0 -0.717789 10.539234 2.255865 32 1 0 4.028146 12.282150 5.038536 33 1 0 0.071164 12.800432 3.897932 34 1 0 1.026356 7.880747 5.322886 35 1 0 -2.084114 8.960744 4.117924 36 1 0 -2.727440 7.222440 8.973514 37 1 0 -1.096393 6.741465 10.489468 38 1 0 0.491446 5.641190 12.000468 39 1 0 3.081887 4.815661 8.684652 40 1 0 1.469393 5.902955 7.163664 41 1 0 1.944188 8.496023 2.372367 42 1 0 0.507746 10.883017 -0.871659 43 1 0 -1.364381 11.708324 0.598540 44 1 0 -0.909875 10.827888 5.198378 45 1 0 0.190833 9.913822 6.237838 46 1 0 -0.389461 6.452569 3.715204 47 1 0 -2.156672 6.498620 3.621120 48 1 0 -1.184053 7.378482 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654754 4.216150 4.778208 0.000000 5 N 5.378423 3.427796 5.617149 3.005365 0.000000 6 N 6.183130 4.702400 5.768824 3.121382 1.348293 7 N 7.488907 4.539806 5.745835 4.797322 2.185601 8 N 2.551584 5.223641 7.403765 2.809681 4.514974 9 N 9.329650 12.576989 13.252700 9.030317 10.427688 10 C 7.350868 5.169962 5.811386 4.230300 2.075077 11 C 6.306630 3.318797 5.600063 4.118770 1.344191 12 C 3.965645 2.910616 5.887940 2.415636 1.440378 13 C 3.993361 2.859262 4.867123 1.402851 2.493024 14 C 2.843006 3.063977 5.790598 2.436244 3.824204 15 C 3.753785 3.991425 5.469353 2.902186 5.033091 16 C 1.732902 4.200380 7.107853 2.962344 4.296553 17 C 1.712920 6.230964 9.481426 5.005268 5.942905 18 C 2.538949 6.268494 8.773739 4.115049 5.456182 19 C 8.173507 11.465300 12.342628 8.000895 9.421249 20 C 3.976222 7.543754 9.507665 4.791885 6.230379 21 C 4.690739 8.615594 10.867735 6.118994 7.231770 22 C 6.061743 9.834936 11.684911 6.998933 8.170401 23 C 6.750406 10.111252 11.286031 6.791765 8.238093 24 C 6.282665 9.220146 9.983595 5.626048 7.374864 25 C 4.970313 7.909970 9.023278 4.493847 6.325267 26 C 5.199212 2.365593 3.614185 2.346011 2.877619 27 C 6.351657 3.615239 2.342758 2.634353 3.660051 28 C 7.500377 4.068644 1.341868 4.015714 4.606811 29 C 7.731752 3.612035 2.345549 4.925012 4.941819 30 C 6.820819 2.344404 3.601030 4.776970 4.388184 31 C 5.519015 1.357241 4.053578 3.666246 3.354638 32 H 8.264898 6.219499 6.217038 4.910569 3.113061 33 H 6.230807 2.672159 5.813076 4.650967 2.126861 34 H 4.165295 4.757584 5.715419 0.970864 3.415609 35 H 2.839519 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120248 10.554792 6.062929 6.844383 37 H 4.413350 8.617881 11.381212 6.625788 7.456194 38 H 6.757349 10.686962 12.732251 8.021290 9.016836 39 H 7.105369 9.668340 9.838979 5.800341 7.709954 40 H 4.910261 7.307732 8.011637 3.629776 5.812779 41 H 6.505547 4.498513 2.585328 2.240094 3.916333 42 H 8.755660 4.498949 2.583950 5.964111 5.901731 43 H 7.252865 2.556211 4.497958 5.741225 5.043747 44 H 3.699624 2.319879 6.397017 3.345311 2.052568 45 H 3.617302 3.891601 6.706825 2.576926 2.053898 46 H 4.227860 4.804231 5.416287 2.555831 5.204301 47 H 3.541557 4.577813 6.406882 3.897638 5.934004 48 H 4.647241 3.726994 4.682563 3.260517 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676381 0.000000 9 N 9.783009 11.997294 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833378 0.000000 11 C 2.202429 1.316532 5.757188 11.721546 2.080961 12 C 2.436013 3.585712 3.288422 9.918929 3.463417 13 C 3.210061 4.413991 2.959538 9.974459 4.227988 14 C 4.647662 5.820191 2.465138 10.012346 5.717898 15 C 5.698780 6.886924 3.135383 10.288315 6.730757 16 C 4.958177 6.459733 1.300751 8.866555 6.177227 17 C 6.433849 8.090433 2.300817 7.744263 7.690936 18 C 5.710569 7.604183 1.376174 6.844784 7.016964 19 C 8.855291 11.078843 6.466606 1.158954 9.960673 20 C 6.186064 8.270708 2.455429 5.378699 7.481502 21 C 7.164371 9.210756 3.726575 4.819529 8.417039 22 C 7.911257 10.037656 4.865503 3.500823 9.117648 23 C 7.799627 10.017801 5.071412 2.586639 8.976859 24 C 6.909369 9.159851 4.230098 3.503390 8.103314 25 C 6.047727 8.252110 2.851319 4.822609 7.313947 26 C 3.657742 4.167875 4.416632 11.330324 4.285453 27 C 4.038090 4.526794 5.178831 11.552570 4.491588 28 C 5.010344 4.954128 6.520975 12.879339 5.160710 29 C 5.603924 5.081529 7.184860 13.934201 5.624047 30 C 5.332526 4.753860 6.661156 13.758775 5.454136 31 C 4.410853 4.285666 5.338137 12.518356 4.806613 32 H 2.093596 2.144069 6.857735 10.847295 1.077169 33 H 3.225082 2.145468 6.092302 12.480933 3.138945 34 H 3.454148 5.367749 1.993140 8.157959 4.693501 35 H 5.072976 5.879989 3.315346 10.917315 6.017467 36 H 7.319856 8.950350 3.339854 7.701904 8.556306 37 H 7.536457 9.447119 4.069760 5.620790 8.769241 38 H 8.765144 10.843099 5.823337 3.479608 9.938038 39 H 7.111809 9.369760 4.865102 3.484919 8.239502 40 H 5.537764 7.720426 2.495068 5.635459 6.796418 41 H 3.975162 4.881317 4.934007 10.780683 4.541427 42 H 6.516881 5.768602 8.253555 14.943449 6.392972 43 H 6.087967 5.234860 7.413550 14.645061 6.117988 44 H 3.279278 3.905401 3.766901 10.645105 4.105479 45 H 2.600899 4.193049 2.688213 8.939073 3.801601 46 H 5.621113 7.058346 2.928429 9.534958 6.702693 47 H 6.657404 7.844356 3.442942 10.479403 7.722570 48 H 5.897770 6.796856 4.135523 11.231579 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505243 1.499285 2.477731 17 C 7.059166 4.642826 4.775074 3.904006 4.685366 18 C 6.701573 4.261751 4.243119 3.657464 4.328558 19 C 10.729651 8.843134 8.893756 8.885361 9.193368 20 C 7.539965 5.241851 5.256238 4.914150 5.440384 21 C 8.506266 6.291210 6.504415 6.129367 6.731583 22 C 9.463016 7.367332 7.566662 7.320516 7.834370 23 C 9.560920 7.552852 7.595339 7.511087 7.870388 24 C 8.713021 6.706144 6.560953 6.562508 6.804684 25 C 7.668877 5.507035 5.307298 5.204432 5.504015 26 C 3.275494 2.526999 1.516899 2.515761 3.005634 27 C 3.988715 3.631445 2.524608 3.556885 3.573077 28 C 4.572011 4.768036 3.792937 4.697691 4.577414 29 C 4.599152 5.104595 4.333169 5.071151 5.083533 30 C 3.985560 4.385384 3.832051 4.404261 4.703201 31 C 3.273608 3.084381 2.547410 3.131199 3.707736 32 H 3.120547 4.448941 5.126396 6.639661 7.570828 33 H 1.077347 2.826905 3.682260 4.707020 5.885209 34 H 4.664425 2.621645 1.920090 2.500079 3.033650 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928181 5.584996 5.825541 4.937372 5.690476 37 H 8.663953 6.453000 6.799781 6.301027 7.018441 38 H 10.278368 8.231755 8.528928 8.252392 8.813457 39 H 9.030756 7.162995 6.898059 7.032288 7.137710 40 H 7.144192 5.016981 4.583680 4.572022 4.725246 41 H 4.483906 3.885450 2.719273 3.784178 3.663077 42 H 5.422493 6.151549 5.412470 6.114834 6.040428 43 H 4.452458 5.044188 4.676144 5.091803 5.453725 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166503 4.169161 2.767310 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586122 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018467 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305995 5.195788 4.258154 1.427686 2.792063 24 C 5.520994 4.935159 3.752754 2.447906 2.416839 25 C 4.140481 3.757796 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727610 10.276217 6.743218 27 C 4.831428 7.193724 6.540892 10.560147 7.378071 28 C 6.074135 8.471124 7.884687 11.904876 8.754095 29 C 6.521386 8.909125 8.511750 12.921322 9.526841 30 C 5.825330 8.127929 7.909870 12.698401 9.050876 31 C 4.495996 6.775068 6.558802 11.439563 7.717102 32 H 7.044167 8.467663 7.696369 10.057628 7.993660 33 H 5.482362 7.202614 7.028125 11.452160 8.018995 34 H 2.496702 4.242060 3.231404 7.103541 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821532 2.724497 2.720694 4.572130 2.154555 38 H 6.850714 5.055124 4.635665 2.665218 3.396874 39 H 6.158582 5.872347 4.619221 2.667327 3.396753 40 H 3.755210 4.025698 2.674451 4.583196 2.142991 41 H 4.854063 7.113358 6.283601 9.830543 6.939757 42 H 7.578838 9.968890 9.583966 13.944746 10.595664 43 H 6.468629 8.673094 8.597226 13.567626 9.808976 44 H 3.048891 4.665110 4.601946 9.545431 5.747013 45 H 2.623884 3.921980 3.447466 7.860564 4.309527 46 H 2.745582 4.788898 4.146491 8.476592 5.019935 47 H 2.700005 4.528840 4.396404 9.376477 5.559562 48 H 3.427346 5.714995 5.377461 10.154024 6.478000 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012772 9.055338 9.014339 7.910063 6.698294 27 C 8.711425 9.628095 9.391616 8.171434 7.077112 28 C 10.088308 11.009975 10.756330 9.517855 8.443359 29 C 10.818258 11.836993 11.712192 10.533793 9.381849 30 C 10.271384 11.383823 11.419646 10.339544 9.106177 31 C 8.914019 10.045511 10.136029 9.105271 7.844617 32 H 8.885826 9.449508 9.194993 8.331414 7.694811 33 H 8.971363 10.023927 10.224386 9.401925 8.275163 34 H 5.160351 6.037535 5.860440 4.727901 3.549563 35 H 6.797829 8.060857 8.379134 7.515104 6.143216 36 H 2.914579 4.237209 5.264650 5.281284 4.286547 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296123 9.100733 8.731263 7.454513 6.457857 42 H 11.893296 12.903486 12.753143 11.555292 10.422628 43 H 10.977763 12.140531 12.261844 11.232141 9.968865 44 H 6.694132 7.868454 8.214031 7.466070 6.219099 45 H 5.285867 6.338283 6.570753 5.815819 4.650892 46 H 6.373855 7.347620 7.216209 6.058018 4.837760 47 H 6.757791 7.899582 8.039816 7.069658 5.768733 48 H 7.786305 8.873268 8.855663 7.735914 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768810 6.330402 6.324683 33 H 3.350760 4.241787 4.665124 4.385999 3.517380 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235583 8.262400 9.532879 9.935547 9.105924 37 H 8.310924 9.147174 10.505866 11.120016 10.450230 38 H 10.030580 10.650333 12.032899 12.827340 12.325729 39 H 8.136490 8.216106 9.515004 10.625647 10.571199 40 H 5.880843 6.139349 7.486939 8.480728 8.301524 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359570 3.615947 4.721685 5.487569 5.324600 47 H 3.997809 4.616202 5.527937 5.915381 5.449042 48 H 2.664453 3.042317 3.799659 4.217373 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335162 5.210200 0.000000 35 H 2.797452 7.017049 4.408721 3.506188 0.000000 36 H 7.756715 9.312500 8.044110 5.277446 5.197338 37 H 9.075165 9.309820 9.028988 5.700667 6.818898 38 H 10.973166 10.250809 10.820465 7.063416 8.932383 39 H 9.408832 8.362895 9.784359 4.992136 8.045140 40 H 7.096854 7.194269 7.758559 2.737957 5.590530 41 H 3.357738 5.078001 4.935940 3.150641 4.414765 42 H 3.376615 7.020056 5.159078 6.903258 5.942121 43 H 2.128750 7.008722 3.760250 6.533407 4.522529 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717794 2.380889 3.252350 46 H 4.351816 7.433066 6.367176 2.574659 3.053682 47 H 4.501207 8.585468 6.689747 3.864964 2.512794 48 H 3.200028 7.614887 5.754176 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278107 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294783 4.942074 4.287950 0.000000 40 H 4.757100 4.283378 4.941617 2.468956 0.000000 41 H 8.186651 8.843695 10.146963 7.394887 5.468634 42 H 10.990618 12.198399 13.898514 11.608707 9.502221 43 H 9.597982 11.071222 13.048301 11.517955 9.210506 44 H 5.527608 6.687995 8.667985 8.014682 5.811904 45 H 4.821180 5.458678 7.180088 6.351089 4.310328 46 H 5.805916 6.817174 8.371376 6.278943 3.955919 47 H 5.431189 6.953947 8.829564 7.477580 5.104193 48 H 6.719102 8.079163 9.864369 7.988289 5.618664 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182251 6.118873 1.768489 0.000000 46 H 3.380064 6.439967 6.187650 4.649091 4.322118 47 H 4.729277 6.819614 6.074926 4.773343 4.901184 48 H 3.322474 5.107262 4.707023 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677289791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279003542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000054 0.000006 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 206. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000393 0.000001411 -0.000000122 2 9 0.000001303 0.000001729 0.000000613 3 9 0.000000317 0.000000352 0.000000210 4 8 -0.000000081 -0.000000191 -0.000000046 5 7 0.000001374 -0.000000391 0.000000727 6 7 0.000001279 -0.000001012 0.000000649 7 7 0.000002448 -0.000000707 0.000001119 8 7 -0.000000654 0.000000098 -0.000000269 9 7 -0.000002404 -0.000003386 -0.000001128 10 6 0.000001920 -0.000001128 0.000000861 11 6 0.000002102 -0.000000093 0.000000982 12 6 0.000001006 0.000000310 0.000000488 13 6 0.000000246 0.000000416 0.000000183 14 6 -0.000000048 0.000001179 -0.000000072 15 6 -0.000000793 0.000001273 -0.000000394 16 6 -0.000000252 0.000000818 0.000000032 17 6 -0.000000540 0.000000717 -0.000000290 18 6 -0.000000717 0.000000071 -0.000000532 19 6 -0.000002186 -0.000002677 -0.000001049 20 6 -0.000001121 -0.000000671 -0.000000589 21 6 -0.000001191 -0.000000873 -0.000000543 22 6 -0.000001540 -0.000001565 -0.000000717 23 6 -0.000001696 -0.000002146 -0.000000796 24 6 -0.000001782 -0.000001838 -0.000000810 25 6 -0.000001425 -0.000001163 -0.000000715 26 6 0.000000632 0.000000710 0.000000268 27 6 0.000000323 0.000000404 0.000000229 28 6 0.000000669 0.000000684 0.000000170 29 6 0.000001079 0.000001273 0.000000534 30 6 0.000001302 0.000001641 0.000000641 31 6 0.000001114 0.000001349 0.000000457 32 1 0.000001991 -0.000001868 0.000000946 33 1 0.000002268 0.000000534 0.000001061 34 1 -0.000000342 -0.000000332 -0.000000196 35 1 0.000000217 0.000001591 0.000000118 36 1 -0.000000722 0.000000759 -0.000000320 37 1 -0.000000963 -0.000000523 -0.000000441 38 1 -0.000001559 -0.000001724 -0.000000705 39 1 -0.000001952 -0.000002257 -0.000000940 40 1 -0.000001392 -0.000001025 -0.000000593 41 1 -0.000000007 -0.000000087 0.000000017 42 1 0.000001263 0.000001487 0.000000589 43 1 0.000001688 0.000002121 0.000000784 44 1 0.000001264 0.000000711 0.000000588 45 1 0.000000718 -0.000000136 0.000000315 46 1 -0.000001098 0.000000829 -0.000000512 47 1 -0.000001064 0.000001778 -0.000000514 48 1 -0.000000600 0.000001549 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001114 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 0.000000033 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= -1.18D-11 DEPred=-2.11D-11 R= 5.61D-01 Trust test= 5.61D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.67760076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00001 0.00001 1.20418 D6 -0.89368 -0.00000 0.00000 0.00001 0.00001 -0.89368 D7 -2.97417 0.00000 0.00000 0.00001 0.00001 -2.97416 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76821 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71942 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 -3.14081 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-0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.063746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092292 6.695096 2 9 0 -1.721942 11.017714 3.033572 3 9 0 2.311672 9.208265 -0.085589 4 8 0 1.182232 8.320714 4.471590 5 7 0 1.081385 11.279531 4.988725 6 7 0 2.355802 11.068387 5.374956 7 7 0 2.181699 13.006226 4.224076 8 7 0 -0.474764 7.323559 6.509813 9 7 0 3.565064 4.010547 12.040683 10 6 0 2.971527 12.130617 4.894053 11 6 0 0.999578 12.431909 4.301569 12 6 0 0.044971 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252583 8.310144 4.388834 15 6 0 -1.247087 7.079954 3.480824 16 6 0 -1.420930 7.886522 5.817141 17 6 0 -2.169445 7.369966 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814066 4.523581 11.322370 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192568 6.308583 10.084387 22 6 0 0.700481 5.696683 10.942106 23 6 0 1.887084 5.154651 10.438773 24 6 0 2.164393 5.234397 9.071835 25 6 0 1.261885 5.845970 8.221763 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217012 9.191701 1.985633 28 6 0 1.306604 9.651803 0.684944 29 6 0 0.400632 10.547849 0.149009 30 6 0 -0.631536 11.001404 0.958246 31 6 0 -0.717790 10.539231 2.255860 32 1 0 4.028150 12.282151 5.038548 33 1 0 0.071180 12.800428 3.897902 34 1 0 1.026352 7.880754 5.322891 35 1 0 -2.084116 8.960752 4.117930 36 1 0 -2.727437 7.222458 8.973524 37 1 0 -1.096428 6.741388 10.489464 38 1 0 0.491413 5.641108 12.000456 39 1 0 3.081921 4.815728 8.684655 40 1 0 1.469426 5.903027 7.163674 41 1 0 1.944184 8.496017 2.372372 42 1 0 0.507743 10.882995 -0.871667 43 1 0 -1.364381 11.708312 0.598529 44 1 0 -0.909874 10.827902 5.198371 45 1 0 0.190829 9.913837 6.237838 46 1 0 -0.389465 6.452575 3.715215 47 1 0 -2.156676 6.498625 3.621135 48 1 0 -1.184060 7.378483 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832638 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378423 3.427801 5.617154 3.005361 0.000000 6 N 6.183124 4.702408 5.768843 3.121384 1.348293 7 N 7.488909 4.539812 5.745834 4.797313 2.185601 8 N 2.551585 5.223647 7.403761 2.809681 4.514978 9 N 9.329652 12.576997 13.252688 9.030315 10.427698 10 C 7.350865 5.169971 5.811402 4.230297 2.075077 11 C 6.306635 3.318801 5.600056 4.118761 1.344191 12 C 3.965645 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753785 3.991425 5.469349 2.902188 5.033091 16 C 1.732902 4.200384 7.107851 2.962344 4.296553 17 C 1.712920 6.230971 9.481423 5.005266 5.942908 18 C 2.538949 6.268502 8.773735 4.115048 5.456187 19 C 8.173508 11.465309 12.342617 8.000893 9.421258 20 C 3.976222 7.543762 9.507659 4.791884 6.230387 21 C 4.690740 8.615619 10.867740 6.119006 7.231808 22 C 6.061744 9.834958 11.684913 6.998943 8.170436 23 C 6.750407 10.111260 11.286021 6.791764 8.238103 24 C 6.282667 9.220139 9.983573 5.626033 7.374845 25 C 4.970314 7.909961 9.023258 4.493829 6.325243 26 C 5.199212 2.365593 3.614185 2.346010 2.877622 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606816 29 C 7.731753 3.612035 2.345548 4.925011 4.941825 30 C 6.820822 2.344404 3.601030 4.776969 4.388191 31 C 5.519018 1.357241 4.053578 3.666246 3.354643 32 H 8.264892 6.219509 6.217061 4.910568 3.113062 33 H 6.230817 2.672157 5.813058 4.650955 2.126861 34 H 4.165292 4.757585 5.715416 0.970864 3.415609 35 H 2.839519 2.353316 6.087182 3.347200 4.019381 36 H 2.444969 7.120254 10.554789 6.062927 6.844384 37 H 4.413351 8.617921 11.381229 6.625811 7.456256 38 H 6.757349 10.686994 12.732260 8.021306 9.016887 39 H 7.105371 9.668323 9.838945 5.800316 7.709915 40 H 4.910264 7.307708 8.011604 3.629740 5.812725 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901738 43 H 7.252869 2.556210 4.497958 5.741225 5.043754 44 H 3.699628 2.319879 6.397017 3.345311 2.052568 45 H 3.617297 3.891601 6.706827 2.576926 2.053897 46 H 4.227861 4.804230 5.416279 2.555832 5.204300 47 H 3.541557 4.577815 6.406878 3.897639 5.934005 48 H 4.647241 3.726993 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676383 0.000000 9 N 9.783012 11.997303 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833381 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288429 9.918941 3.463417 13 C 3.210066 4.413988 2.959539 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698784 6.886923 3.135379 10.288306 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433843 8.090438 2.300817 7.744265 7.690933 18 C 5.710567 7.604188 1.376174 6.844785 7.016964 19 C 8.855294 11.078851 6.466605 1.158954 9.960675 20 C 6.186065 8.270716 2.455428 5.378700 7.481503 21 C 7.164403 9.210798 3.726578 4.819529 8.417075 22 C 7.911286 10.037696 4.865505 3.500823 9.117681 23 C 7.799629 10.017809 5.071412 2.586639 8.976862 24 C 6.909341 9.159825 4.230095 3.503390 8.103282 25 C 6.047694 8.252080 2.851314 4.822609 7.313913 26 C 3.657754 4.167874 4.416632 11.330324 4.285461 27 C 4.038106 4.526792 5.178829 11.552564 4.491599 28 C 5.010362 4.954129 6.520973 12.879332 5.160725 29 C 5.603942 5.081534 7.184859 13.934197 5.624064 30 C 5.332542 4.753867 6.661157 13.758777 5.454151 31 C 4.410865 4.285671 5.338139 12.518359 4.806624 32 H 2.093596 2.144069 6.857732 10.847293 1.077169 33 H 3.225081 2.145468 6.092309 12.480950 3.138945 34 H 3.454150 5.367745 1.993138 8.157959 4.693500 35 H 5.072979 5.879992 3.315346 10.917315 6.017470 36 H 7.319848 8.950354 3.339854 7.701909 8.556302 37 H 7.536512 9.447190 4.069768 5.620790 8.769303 38 H 8.765190 10.843160 5.823341 3.479609 9.938091 39 H 7.111758 9.369707 4.865096 3.484920 8.239445 40 H 5.537699 7.720363 2.495059 5.635458 6.796349 41 H 3.975176 4.881312 4.934002 10.780673 4.541434 42 H 6.516900 5.768608 8.253554 14.943444 6.392990 43 H 6.087982 5.234870 7.413553 14.645064 6.118004 44 H 3.279277 3.905403 3.766911 10.645122 4.105479 45 H 2.600896 4.193050 2.688219 8.939088 3.801599 46 H 5.621116 7.058340 2.928424 9.534947 6.702693 47 H 6.657407 7.844355 3.442936 10.479390 7.722572 48 H 5.897779 6.796855 4.135520 11.231570 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059174 4.642830 4.775075 3.904005 4.685363 18 C 6.701581 4.261759 4.243121 3.657464 4.328554 19 C 10.729663 8.843146 8.893758 8.885360 9.193359 20 C 7.539976 5.241862 5.256241 4.914149 5.440378 21 C 8.506310 6.291245 6.504432 6.129372 6.731572 22 C 9.463057 7.367363 7.566677 7.320519 7.834359 23 C 9.560932 7.552864 7.595342 7.511086 7.870380 24 C 8.713002 6.706134 6.560942 6.562503 6.804681 25 C 7.668853 5.507021 5.307285 5.204426 5.504013 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573075 28 C 4.572005 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682253 4.707017 5.885202 34 H 4.664421 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928189 5.584999 5.825541 4.937371 5.690474 37 H 8.664024 6.453054 6.799810 6.301037 7.018430 38 H 10.278427 8.231798 8.528950 8.252397 8.813444 39 H 9.030714 7.162970 6.898038 7.032279 7.137709 40 H 7.144137 5.016942 4.583650 4.572011 4.725250 41 H 4.483896 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040425 43 H 4.452461 5.044190 4.676144 5.091803 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166497 4.169162 2.767310 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276217 6.743220 27 C 4.831427 7.193722 6.540890 10.560141 7.378069 28 C 6.074133 8.471123 7.884685 11.904869 8.754092 29 C 6.521385 8.909126 8.511750 12.921318 9.526841 30 C 5.825331 8.127932 7.909873 12.698403 9.050879 31 C 4.495997 6.775071 6.558805 11.439566 7.717106 32 H 7.044163 8.467657 7.696365 10.057626 7.993658 33 H 5.482366 7.202628 7.028138 11.452176 8.019010 34 H 2.496699 4.242057 3.231403 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283596 9.830534 6.939751 42 H 7.578837 9.968891 9.583966 13.944741 10.595663 43 H 6.468631 8.673098 8.597231 13.567629 9.808981 44 H 3.048896 4.665120 4.601958 9.545447 5.747028 45 H 2.623882 3.921981 3.447474 7.860579 4.309539 46 H 2.745581 4.788895 4.146486 8.476581 5.019927 47 H 2.700004 4.528835 4.396397 9.376465 5.559552 48 H 3.427346 5.714993 5.377457 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055351 9.014339 7.910050 6.698279 27 C 8.711435 9.628103 9.391611 8.171416 7.077093 28 C 10.088318 11.009982 10.756324 9.517836 8.443340 29 C 10.818271 11.837004 11.712190 10.533777 9.381833 30 C 10.271402 11.383839 11.419648 10.339531 9.106164 31 C 8.914038 10.045528 10.136032 9.105260 7.844604 32 H 8.885858 9.449538 9.194991 8.331376 7.694771 33 H 8.971410 10.023972 10.224403 9.401912 8.275146 34 H 5.160362 6.037544 5.860440 4.727888 3.549547 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914574 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100736 8.731255 7.454492 6.457836 42 H 11.893309 12.903496 12.753140 11.555275 10.422611 43 H 10.977783 12.140549 12.261848 11.232130 9.968853 44 H 6.694170 7.868490 8.214047 7.466065 6.219090 45 H 5.285905 6.338317 6.570768 5.815810 4.650877 46 H 6.373841 7.347605 7.216198 6.058013 4.837758 47 H 6.757770 7.899561 8.039805 7.069656 5.768734 48 H 7.786297 8.873259 8.855655 7.735909 6.465829 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174328 5.768831 6.330425 6.324702 33 H 3.350746 4.241770 4.665106 4.385983 3.517368 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235583 8.262398 9.532877 9.935547 9.105927 37 H 8.310953 9.147196 10.505888 11.120043 10.450262 38 H 10.030601 10.650347 12.032914 12.827359 12.325753 39 H 8.136465 8.216077 9.514974 10.625619 10.571175 40 H 5.880812 6.139316 7.486906 8.480697 8.301495 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615942 4.721679 5.487564 5.324596 47 H 3.997809 4.616200 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771055 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335161 5.210195 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756718 9.312491 8.044124 5.277443 5.197338 37 H 9.075198 9.309879 9.029062 5.700687 6.818912 38 H 10.973192 10.250860 10.820529 7.063431 8.932391 39 H 9.408810 8.362830 9.784324 4.992114 8.045131 40 H 7.096826 7.194196 7.758511 2.737919 5.590519 41 H 3.357738 5.078013 4.935923 3.150638 4.414765 42 H 3.376615 7.020082 5.159063 6.903256 5.942123 43 H 2.128750 7.008742 3.760242 6.533407 4.522531 44 H 2.962870 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666074 3.717798 2.380893 3.252346 46 H 4.351813 7.433068 6.367166 2.574656 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512795 48 H 3.200026 7.614896 5.754166 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843711 10.146972 7.394855 5.468598 42 H 10.990619 12.198425 13.898532 11.608678 9.502190 43 H 9.597987 11.071258 13.048329 11.517932 9.210480 44 H 5.527616 6.688054 8.668033 8.014664 5.811874 45 H 4.821180 5.458736 7.180135 6.351066 4.310287 46 H 5.805914 6.817159 8.371358 6.278942 3.955926 47 H 5.431185 6.953920 8.829537 7.477585 5.104208 48 H 6.719100 8.079155 9.864358 7.988285 5.618665 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380059 6.439960 6.187647 4.649093 4.322118 47 H 4.729274 6.819611 6.074926 4.773345 4.901182 48 H 3.322474 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674727810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276441577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000041 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1379 197. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 90. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000183 0.000001442 -0.000000153 2 9 0.000001341 0.000001677 0.000000622 3 9 0.000000401 0.000000332 0.000000154 4 8 -0.000000120 -0.000000205 -0.000000038 5 7 0.000001563 -0.000000151 0.000000645 6 7 0.000001428 -0.000001104 0.000000633 7 7 0.000002254 -0.000000641 0.000001120 8 7 -0.000000702 0.000000180 -0.000000180 9 7 -0.000002347 -0.000003367 -0.000001069 10 6 0.000001904 -0.000001386 0.000000961 11 6 0.000002039 -0.000000007 0.000000949 12 6 0.000000907 0.000000134 0.000000429 13 6 0.000000389 0.000000463 0.000000114 14 6 -0.000000152 0.000001106 -0.000000047 15 6 -0.000000740 0.000001346 -0.000000344 16 6 -0.000000384 0.000000822 -0.000000313 17 6 -0.000000519 0.000000582 -0.000000299 18 6 -0.000000782 0.000000037 -0.000000266 19 6 -0.000002149 -0.000002805 -0.000001012 20 6 -0.000001179 -0.000000642 -0.000000540 21 6 -0.000001157 -0.000000873 -0.000000627 22 6 -0.000001484 -0.000001544 -0.000000690 23 6 -0.000001841 -0.000002018 -0.000000902 24 6 -0.000001754 -0.000001898 -0.000000840 25 6 -0.000001455 -0.000001188 -0.000000585 26 6 0.000000594 0.000000762 0.000000265 27 6 0.000000386 0.000000398 0.000000122 28 6 0.000000578 0.000000648 0.000000383 29 6 0.000001082 0.000001308 0.000000483 30 6 0.000001319 0.000001643 0.000000597 31 6 0.000001029 0.000001369 0.000000540 32 1 0.000002004 -0.000001839 0.000000944 33 1 0.000002290 0.000000517 0.000001082 34 1 -0.000000338 -0.000000329 -0.000000138 35 1 0.000000236 0.000001637 0.000000094 36 1 -0.000000686 0.000000746 -0.000000323 37 1 -0.000000941 -0.000000473 -0.000000443 38 1 -0.000001521 -0.000001703 -0.000000722 39 1 -0.000001997 -0.000002263 -0.000000905 40 1 -0.000001393 -0.000001040 -0.000000673 41 1 -0.000000024 -0.000000068 -0.000000026 42 1 0.000001257 0.000001494 0.000000583 43 1 0.000001699 0.000002110 0.000000798 44 1 0.000001181 0.000000725 0.000000559 45 1 0.000000746 -0.000000105 0.000000371 46 1 -0.000001099 0.000000816 -0.000000522 47 1 -0.000001077 0.000001784 -0.000000506 48 1 -0.000000604 0.000001571 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003367 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000034 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= 1.00D-11 DEPred=-9.06D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.37021871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.385651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092280 6.695087 2 9 0 -1.721944 11.017707 3.033578 3 9 0 2.311682 9.208290 -0.085588 4 8 0 1.182235 8.320708 4.471585 5 7 0 1.081379 11.279527 4.988730 6 7 0 2.355799 11.068382 5.374946 7 7 0 2.181678 13.006235 4.224092 8 7 0 -0.474762 7.323548 6.509806 9 7 0 3.565059 4.010557 12.040693 10 6 0 2.971516 12.130621 4.894051 11 6 0 0.999560 12.431912 4.301588 12 6 0 0.044970 10.310210 5.235656 13 6 0 0.064277 9.133267 4.230942 14 6 0 -1.252580 8.310134 4.388827 15 6 0 -1.247079 7.079946 3.480813 16 6 0 -1.420929 7.886509 5.817132 17 6 0 -2.169444 7.369958 8.065332 18 6 0 -0.874236 7.027262 7.792962 19 6 0 2.814062 4.523587 11.322377 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192542 6.308638 10.084392 22 6 0 0.700505 5.696741 10.942114 23 6 0 1.887081 5.154655 10.438777 24 6 0 2.164365 5.234345 9.071830 25 6 0 1.261860 5.845916 8.221755 26 6 0 0.183831 9.635115 2.804465 27 6 0 1.217018 9.191710 1.985632 28 6 0 1.306611 9.651820 0.684947 29 6 0 0.400637 10.547867 0.149015 30 6 0 -0.631534 11.001413 0.958254 31 6 0 -0.717789 10.539233 2.255864 32 1 0 4.028140 12.282158 5.038538 33 1 0 0.071157 12.800432 3.897934 34 1 0 1.026357 7.880746 5.322885 35 1 0 -2.084113 8.960741 4.117921 36 1 0 -2.727436 7.222448 8.973516 37 1 0 -1.096379 6.741490 10.489471 38 1 0 0.491458 5.641211 12.000471 39 1 0 3.081873 4.815634 8.684647 40 1 0 1.469381 5.902931 7.163660 41 1 0 1.944191 8.496026 2.372369 42 1 0 0.507748 10.883019 -0.871658 43 1 0 -1.364381 11.708322 0.598540 44 1 0 -0.909878 10.827885 5.198378 45 1 0 0.190832 9.913822 6.237838 46 1 0 -0.389457 6.452567 3.715206 47 1 0 -2.156668 6.498617 3.621118 48 1 0 -1.184047 7.378479 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654753 4.216150 4.778208 0.000000 5 N 5.378416 3.427796 5.617149 3.005365 0.000000 6 N 6.183125 4.702399 5.768823 3.121383 1.348293 7 N 7.488899 4.539804 5.745835 4.797323 2.185601 8 N 2.551584 5.223642 7.403766 2.809682 4.514977 9 N 9.329650 12.576990 13.252701 9.030318 10.427693 10 C 7.350862 5.169961 5.811385 4.230301 2.075077 11 C 6.306622 3.318796 5.600064 4.118771 1.344191 12 C 3.965638 2.910616 5.887940 2.415636 1.440378 13 C 3.993359 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753789 3.991426 5.469355 2.902186 5.033091 16 C 1.732903 4.200379 7.107854 2.962345 4.296552 17 C 1.712920 6.230961 9.481426 5.005266 5.942899 18 C 2.538949 6.268493 8.773739 4.115048 5.456180 19 C 8.173506 11.465301 12.342629 8.000896 9.421252 20 C 3.976222 7.543753 9.507665 4.791884 6.230379 21 C 4.690739 8.615589 10.867732 6.118990 7.231761 22 C 6.061743 9.834932 11.684908 6.998929 8.170394 23 C 6.750405 10.111252 11.286031 6.791766 8.238096 24 C 6.282664 9.220150 9.983599 5.626053 7.374876 25 C 4.970312 7.909974 9.023283 4.493852 6.325279 26 C 5.199210 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068644 1.341868 4.015714 4.606811 29 C 7.731750 3.612035 2.345549 4.925012 4.941819 30 C 6.820817 2.344404 3.601030 4.776970 4.388184 31 C 5.519012 1.357241 4.053578 3.666246 3.354637 32 H 8.264892 6.219498 6.217037 4.910570 3.113061 33 H 6.230799 2.672158 5.813078 4.650967 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415610 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120244 10.554792 6.062927 6.844375 37 H 4.413350 8.617871 11.381206 6.625780 7.456176 38 H 6.757349 10.686956 12.732246 8.021284 9.016824 39 H 7.105369 9.668348 9.838986 5.800350 7.709973 40 H 4.910261 7.307740 8.011645 3.629789 5.812801 41 H 6.505547 4.498513 2.585328 2.240094 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901730 43 H 7.252862 2.556211 4.497958 5.741225 5.043746 44 H 3.699615 2.319880 6.397017 3.345311 2.052568 45 H 3.617296 3.891601 6.706825 2.576925 2.053898 46 H 4.227863 4.804232 5.416290 2.555832 5.204302 47 H 3.541563 4.577813 6.406883 3.897638 5.934004 48 H 4.647244 3.726995 4.682564 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829469 6.676384 0.000000 9 N 9.783016 11.997301 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833385 0.000000 11 C 2.202429 1.316532 5.757190 11.721551 2.080961 12 C 2.436013 3.585712 3.288424 9.918931 3.463417 13 C 3.210061 4.413991 2.959538 9.974459 4.227988 14 C 4.647662 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886925 3.135381 10.288312 6.730758 16 C 4.958177 6.459733 1.300751 8.866555 6.177227 17 C 6.433844 8.090427 2.300817 7.744262 7.690930 18 C 5.710568 7.604181 1.376174 6.844784 7.016963 19 C 8.855297 11.078848 6.466605 1.158954 9.960680 20 C 6.186065 8.270709 2.455428 5.378699 7.481503 21 C 7.164362 9.210746 3.726574 4.819529 8.417029 22 C 7.911251 10.037649 4.865502 3.500823 9.117641 23 C 7.799632 10.017805 5.071412 2.586639 8.976865 24 C 6.909385 9.159866 4.230099 3.503390 8.103330 25 C 6.047742 8.252124 2.851320 4.822609 7.313963 26 C 3.657741 4.167874 4.416632 11.330325 4.285453 27 C 4.038090 4.526795 5.178832 11.552571 4.491588 28 C 5.010343 4.954128 6.520976 12.879340 5.160709 29 C 5.603922 5.081528 7.184860 13.934202 5.624046 30 C 5.332525 4.753858 6.661156 13.758777 5.454134 31 C 4.410852 4.285665 5.338137 12.518357 4.806611 32 H 2.093596 2.144069 6.857738 10.847304 1.077169 33 H 3.225082 2.145468 6.092303 12.480937 3.138945 34 H 3.454150 5.367751 1.993141 8.157960 4.693504 35 H 5.072976 5.879989 3.315346 10.917315 6.017466 36 H 7.319849 8.950342 3.339854 7.701903 8.556299 37 H 7.536439 9.447099 4.069758 5.620791 8.769221 38 H 8.765132 10.843085 5.823336 3.479608 9.938025 39 H 7.111833 9.369784 4.865102 3.484919 8.239529 40 H 5.537791 7.720451 2.495070 5.635459 6.796445 41 H 3.975162 4.881318 4.934008 10.780684 4.541427 42 H 6.516879 5.768601 8.253556 14.943450 6.392970 43 H 6.087965 5.234858 7.413551 14.645062 6.117986 44 H 3.279278 3.905401 3.766901 10.645107 4.105479 45 H 2.600899 4.193049 2.688215 8.939075 3.801601 46 H 5.621114 7.058347 2.928426 9.534954 6.702695 47 H 6.657404 7.844356 3.442940 10.479401 7.722571 48 H 5.897770 6.796856 4.135521 11.231576 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505242 1.499285 2.477731 17 C 7.059159 4.642820 4.775072 3.904006 4.685368 18 C 6.701571 4.261749 4.243118 3.657464 4.328558 19 C 10.729655 8.843136 8.893757 8.885360 9.193365 20 C 7.539964 5.241850 5.256237 4.914150 5.440383 21 C 8.506256 6.291202 6.504410 6.129366 6.731583 22 C 9.463009 7.367326 7.566659 7.320515 7.834370 23 C 9.560923 7.552853 7.595340 7.511086 7.870386 24 C 8.713034 6.706152 6.560957 6.562508 6.804680 25 C 7.668889 5.507044 5.307303 5.204432 5.504011 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988716 3.631445 2.524608 3.556885 3.573078 28 C 4.572012 4.768036 3.792937 4.697691 4.577416 29 C 4.599152 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084381 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826905 3.682260 4.707019 5.885210 34 H 4.664427 2.621645 1.920090 2.500079 3.033649 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928172 5.584990 5.825538 4.937372 5.690479 37 H 8.663934 6.452985 6.799773 6.301024 7.018443 38 H 10.278355 8.231745 8.528922 8.252390 8.813458 39 H 9.030777 7.163008 6.898067 7.032289 7.137704 40 H 7.144213 5.016997 4.583691 4.572023 4.725239 41 H 4.483907 3.885450 2.719273 3.784178 3.663077 42 H 5.422493 6.151549 5.412470 6.114834 6.040430 43 H 4.452457 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207093 46 H 6.166505 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416783 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935158 3.752753 2.447906 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835237 6.192379 5.727609 10.276218 6.743218 27 C 4.831429 7.193723 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904877 8.754095 29 C 6.521386 8.909124 8.511750 12.921323 9.526841 30 C 5.825330 8.127927 7.909869 12.698402 9.050875 31 C 4.495995 6.775066 6.558801 11.439563 7.717102 32 H 7.044167 8.467658 7.696368 10.057636 7.993662 33 H 5.482361 7.202607 7.028122 11.452163 8.018994 34 H 2.496702 4.242058 3.231404 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724498 2.720694 4.572130 2.154555 38 H 6.850713 5.055124 4.635665 2.665218 3.396874 39 H 6.158583 5.872346 4.619221 2.667327 3.396753 40 H 3.755211 4.025696 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830544 6.939757 42 H 7.578838 9.968889 9.583965 13.944746 10.595664 43 H 6.468629 8.673091 8.597225 13.567626 9.808976 44 H 3.048889 4.665103 4.601942 9.545432 5.747012 45 H 2.623883 3.921973 3.447464 7.860566 4.309526 46 H 2.745581 4.788899 4.146490 8.476588 5.019933 47 H 2.700006 4.528845 4.396405 9.376475 5.559562 48 H 3.427346 5.714997 5.377460 10.154021 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012767 9.055334 9.014339 7.910067 6.698299 27 C 8.711422 9.628092 9.391616 8.171439 7.077116 28 C 10.088304 11.009972 10.756330 9.517859 8.443363 29 C 10.818254 11.836990 11.712192 10.533797 9.381853 30 C 10.271380 11.383820 11.419647 10.339548 9.106182 31 C 8.914014 10.045507 10.136029 9.105275 7.844621 32 H 8.885816 9.449502 9.195000 8.331433 7.694829 33 H 8.971353 10.023920 10.224388 9.401936 8.275173 34 H 5.160347 6.037532 5.860441 4.727906 3.549569 35 H 6.797827 8.060856 8.379134 7.515105 6.143217 36 H 2.914580 4.237209 5.264649 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296119 9.100730 8.731264 7.454517 6.457862 42 H 11.893292 12.903482 12.753143 11.555296 10.422632 43 H 10.977758 12.140527 12.261845 11.232145 9.968869 44 H 6.694123 7.868448 8.214031 7.466077 6.219105 45 H 5.285858 6.338276 6.570755 5.815827 4.650901 46 H 6.373854 7.347618 7.216205 6.058011 4.837753 47 H 6.757795 7.899584 8.039814 7.069652 5.768727 48 H 7.786304 8.873267 8.855660 7.735909 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174613 5.174312 5.768808 6.330400 6.324681 33 H 3.350761 4.241788 4.665125 4.385999 3.517380 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235581 8.262399 9.532878 9.935545 9.105922 37 H 8.310916 9.147167 10.505859 11.120008 10.450222 38 H 10.030575 10.650328 12.032894 12.827335 12.325723 39 H 8.136497 8.216114 9.515012 10.625655 10.571207 40 H 5.880852 6.139359 7.486948 8.480736 8.301532 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359572 3.615950 4.721688 5.487572 5.324603 47 H 3.997810 4.616202 5.527937 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335164 5.210201 0.000000 35 H 2.797451 7.017049 4.408720 3.506188 0.000000 36 H 7.756712 9.312492 8.044101 5.277445 5.197338 37 H 9.075156 9.309800 9.028969 5.700660 6.818896 38 H 10.973160 10.250796 10.820453 7.063412 8.932381 39 H 9.408839 8.362925 9.784377 4.992144 8.045142 40 H 7.096863 7.194299 7.758577 2.737969 5.590532 41 H 3.357738 5.078001 4.935941 3.150641 4.414765 42 H 3.376615 7.020054 5.159079 6.903258 5.942121 43 H 2.128750 7.008720 3.760249 6.533407 4.522529 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717794 2.380890 3.252351 46 H 4.351818 7.433068 6.367177 2.574658 3.053682 47 H 4.501207 8.585469 6.689746 3.864964 2.512794 48 H 3.200029 7.614887 5.754177 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278110 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294781 4.942074 4.287950 0.000000 40 H 4.757098 4.283378 4.941617 2.468956 0.000000 41 H 8.186651 8.843688 10.146958 7.394895 5.468643 42 H 10.990617 12.198391 13.898508 11.608715 9.502229 43 H 9.597980 11.071214 13.048295 11.517962 9.210515 44 H 5.527600 6.687980 8.667975 8.014693 5.811917 45 H 4.821173 5.458661 7.180077 6.351103 4.310346 46 H 5.805918 6.817176 8.371376 6.278935 3.955909 47 H 5.431195 6.953954 8.829568 7.477571 5.104182 48 H 6.719105 8.079164 9.864369 7.988283 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649091 4.322117 47 H 4.729277 6.819614 6.074926 4.773343 4.901184 48 H 3.322473 5.107264 4.707025 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677989792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279703527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000046 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3085. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1367 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3085. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1271 226. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000294 0.000001367 -0.000000068 2 9 0.000001297 0.000001722 0.000000623 3 9 0.000000331 0.000000345 0.000000201 4 8 -0.000000087 -0.000000198 -0.000000071 5 7 0.000001338 -0.000000447 0.000000743 6 7 0.000001244 -0.000000982 0.000000641 7 7 0.000002525 -0.000000690 0.000001132 8 7 -0.000000601 0.000000169 -0.000000438 9 7 -0.000002460 -0.000003347 -0.000001178 10 6 0.000001921 -0.000001108 0.000000832 11 6 0.000002127 -0.000000130 0.000001008 12 6 0.000000995 0.000000311 0.000000470 13 6 0.000000236 0.000000422 0.000000191 14 6 -0.000000061 0.000001117 -0.000000072 15 6 -0.000000785 0.000001314 -0.000000387 16 6 -0.000000237 0.000000866 -0.000000013 17 6 -0.000000714 0.000000763 -0.000000250 18 6 -0.000000810 0.000000093 -0.000000512 19 6 -0.000002128 -0.000002724 -0.000000998 20 6 -0.000001100 -0.000000711 -0.000000535 21 6 -0.000001189 -0.000000883 -0.000000453 22 6 -0.000001524 -0.000001582 -0.000000724 23 6 -0.000001724 -0.000002131 -0.000000765 24 6 -0.000001742 -0.000001847 -0.000000774 25 6 -0.000001386 -0.000001178 -0.000000745 26 6 0.000000589 0.000000717 0.000000299 27 6 0.000000328 0.000000401 0.000000221 28 6 0.000000638 0.000000714 0.000000157 29 6 0.000001079 0.000001268 0.000000538 30 6 0.000001322 0.000001627 0.000000638 31 6 0.000001133 0.000001345 0.000000445 32 1 0.000001976 -0.000001866 0.000000942 33 1 0.000002243 0.000000542 0.000001048 34 1 -0.000000344 -0.000000342 -0.000000180 35 1 0.000000229 0.000001594 0.000000120 36 1 -0.000000713 0.000000750 -0.000000343 37 1 -0.000000963 -0.000000523 -0.000000447 38 1 -0.000001553 -0.000001726 -0.000000725 39 1 -0.000001947 -0.000002260 -0.000000942 40 1 -0.000001386 -0.000001016 -0.000000638 41 1 0.000000008 -0.000000100 0.000000022 42 1 0.000001261 0.000001483 0.000000601 43 1 0.000001692 0.000002117 0.000000787 44 1 0.000001262 0.000000729 0.000000590 45 1 0.000000725 -0.000000137 0.000000324 46 1 -0.000001088 0.000000824 -0.000000513 47 1 -0.000001061 0.000001778 -0.000000511 48 1 -0.000000602 0.000001548 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003347 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000038 Search for a local minimum. Step number 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= -3.59D-11 DEPred=-1.39D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.47026928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-1.308869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092293 6.695097 2 9 0 -1.721944 11.017713 3.033570 3 9 0 2.311673 9.208265 -0.085588 4 8 0 1.182232 8.320717 4.471591 5 7 0 1.081384 11.279533 4.988726 6 7 0 2.355800 11.068390 5.374959 7 7 0 2.181698 13.006227 4.224076 8 7 0 -0.474764 7.323559 6.509813 9 7 0 3.565063 4.010543 12.040681 10 6 0 2.971525 12.130620 4.894056 11 6 0 0.999578 12.431909 4.301567 12 6 0 0.044970 10.310224 5.235653 13 6 0 0.064274 9.133275 4.230945 14 6 0 -1.252583 8.310144 4.388835 15 6 0 -1.247086 7.079953 3.480825 16 6 0 -1.420929 7.886523 5.817141 17 6 0 -2.169444 7.369967 8.065340 18 6 0 -0.874237 7.027269 7.792968 19 6 0 2.814066 4.523577 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192566 6.308586 10.084387 22 6 0 0.700483 5.696685 10.942106 23 6 0 1.887084 5.154649 10.438773 24 6 0 2.164391 5.234392 9.071834 25 6 0 1.261884 5.845966 8.221762 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217013 9.191702 1.985634 28 6 0 1.306605 9.651802 0.684945 29 6 0 0.400632 10.547848 0.149008 30 6 0 -0.631537 11.001402 0.958245 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028148 12.282154 5.038553 33 1 0 0.071180 12.800427 3.897897 34 1 0 1.026352 7.880756 5.322892 35 1 0 -2.084116 8.960751 4.117929 36 1 0 -2.727436 7.222460 8.973524 37 1 0 -1.096424 6.741394 10.489465 38 1 0 0.491417 5.641112 12.000457 39 1 0 3.081917 4.815720 8.684653 40 1 0 1.469423 5.903021 7.163673 41 1 0 1.944185 8.496018 2.372374 42 1 0 0.507743 10.882992 -0.871668 43 1 0 -1.364382 11.708310 0.598527 44 1 0 -0.909876 10.827903 5.198370 45 1 0 0.190826 9.913839 6.237837 46 1 0 -0.389463 6.452575 3.715216 47 1 0 -2.156674 6.498624 3.621136 48 1 0 -1.184058 7.378483 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832638 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378421 3.427802 5.617154 3.005361 0.000000 6 N 6.183122 4.702410 5.768846 3.121385 1.348293 7 N 7.488908 4.539814 5.745834 4.797312 2.185601 8 N 2.551584 5.223648 7.403760 2.809681 4.514978 9 N 9.329652 12.576999 13.252686 9.030316 10.427701 10 C 7.350863 5.169973 5.811404 4.230296 2.075077 11 C 6.306634 3.318802 5.600055 4.118759 1.344191 12 C 3.965643 2.910617 5.887942 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753786 3.991425 5.469349 2.902188 5.033091 16 C 1.732902 4.200384 7.107850 2.962343 4.296552 17 C 1.712920 6.230972 9.481423 5.005266 5.942907 18 C 2.538949 6.268502 8.773735 4.115048 5.456187 19 C 8.173508 11.465311 12.342616 8.000893 9.421261 20 C 3.976222 7.543763 9.507658 4.791884 6.230388 21 C 4.690740 8.615619 10.867739 6.119005 7.231807 22 C 6.061744 9.834959 11.684912 6.998942 8.170435 23 C 6.750407 10.111262 11.286020 6.791764 8.238105 24 C 6.282666 9.220142 9.983573 5.626035 7.374849 25 C 4.970314 7.909964 9.023257 4.493831 6.325247 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606817 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388192 31 C 5.519017 1.357241 4.053578 3.666246 3.354644 32 H 8.264889 6.219512 6.217066 4.910567 3.113062 33 H 6.230818 2.672157 5.813054 4.650953 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347200 4.019381 36 H 2.444969 7.120254 10.554789 6.062926 6.844383 37 H 4.413351 8.617920 11.381227 6.625809 7.456252 38 H 6.757349 10.686994 12.732258 8.021304 9.016885 39 H 7.105371 9.668326 9.838946 5.800318 7.709922 40 H 4.910264 7.307711 8.011604 3.629743 5.812732 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901739 43 H 7.252869 2.556210 4.497958 5.741225 5.043755 44 H 3.699628 2.319879 6.397016 3.345311 2.052568 45 H 3.617295 3.891601 6.706828 2.576926 2.053897 46 H 4.227862 4.804230 5.416279 2.555832 5.204300 47 H 3.541559 4.577815 6.406878 3.897639 5.934005 48 H 4.647242 3.726992 4.682560 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676383 0.000000 9 N 9.783014 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833383 0.000000 11 C 2.202429 1.316532 5.757193 11.721562 2.080961 12 C 2.436013 3.585712 3.288430 9.918944 3.463417 13 C 3.210067 4.413988 2.959540 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135378 10.288303 6.730760 16 C 4.958174 6.459733 1.300751 8.866555 6.177225 17 C 6.433840 8.090437 2.300817 7.744265 7.690931 18 C 5.710566 7.604188 1.376174 6.844785 7.016963 19 C 8.855295 11.078853 6.466605 1.158954 9.960677 20 C 6.186064 8.270716 2.455428 5.378700 7.481503 21 C 7.164399 9.210797 3.726578 4.819529 8.417071 22 C 7.911283 10.037695 4.865505 3.500823 9.117678 23 C 7.799630 10.017811 5.071412 2.586639 8.976863 24 C 6.909345 9.159829 4.230095 3.503390 8.103286 25 C 6.047698 8.252084 2.851314 4.822609 7.313916 26 C 3.657756 4.167874 4.416632 11.330325 4.285463 27 C 4.038109 4.526792 5.178829 11.552563 4.491601 28 C 5.010366 4.954130 6.520972 12.879332 5.160728 29 C 5.603945 5.081535 7.184859 13.934197 5.624068 30 C 5.332545 4.753869 6.661157 13.758777 5.454155 31 C 4.410868 4.285672 5.338139 12.518360 4.806626 32 H 2.093596 2.144069 6.857732 10.847295 1.077169 33 H 3.225081 2.145468 6.092310 12.480954 3.138945 34 H 3.454150 5.367744 1.993138 8.157959 4.693500 35 H 5.072979 5.879993 3.315346 10.917316 6.017471 36 H 7.319845 8.950353 3.339854 7.701909 8.556299 37 H 7.536505 9.447186 4.069768 5.620790 8.769297 38 H 8.765186 10.843157 5.823341 3.479609 9.938087 39 H 7.111765 9.369714 4.865096 3.484919 8.239452 40 H 5.537707 7.720369 2.495060 5.635458 6.796356 41 H 3.975178 4.881310 4.934002 10.780672 4.541435 42 H 6.516904 5.768609 8.253554 14.943444 6.392994 43 H 6.087985 5.234872 7.413553 14.645065 6.118008 44 H 3.279277 3.905403 3.766913 10.645126 4.105479 45 H 2.600895 4.193050 2.688220 8.939092 3.801599 46 H 5.621117 7.058339 2.928423 9.534944 6.702693 47 H 6.657407 7.844355 3.442935 10.479387 7.722573 48 H 5.897780 6.796855 4.135519 11.231568 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059174 4.642829 4.775074 3.904005 4.685363 18 C 6.701582 4.261760 4.243121 3.657464 4.328553 19 C 10.729666 8.843149 8.893759 8.885359 9.193357 20 C 7.539977 5.241863 5.256241 4.914149 5.440377 21 C 8.506310 6.291244 6.504431 6.129371 6.731572 22 C 9.463057 7.367363 7.566677 7.320519 7.834358 23 C 9.560935 7.552867 7.595343 7.511086 7.870378 24 C 8.713007 6.706139 6.560944 6.562503 6.804678 25 C 7.668858 5.507025 5.307287 5.204426 5.504011 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985560 4.385386 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682251 4.707017 5.885201 34 H 4.664420 2.621648 1.920090 2.500076 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928189 5.584998 5.825541 4.937371 5.690474 37 H 8.664022 6.453051 6.799809 6.301036 7.018430 38 H 10.278426 8.231797 8.528949 8.252397 8.813443 39 H 9.030721 7.162976 6.898041 7.032279 7.137705 40 H 7.144143 5.016948 4.583653 4.572011 4.725247 41 H 4.483894 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151552 5.412470 6.114833 6.040424 43 H 4.452461 5.044190 4.676144 5.091803 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169161 2.767310 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276218 6.743220 27 C 4.831427 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471123 7.884684 11.904869 8.754092 29 C 6.521385 8.909126 8.511750 12.921318 9.526841 30 C 5.825331 8.127932 7.909873 12.698403 9.050879 31 C 4.495998 6.775072 6.558806 11.439567 7.717107 32 H 7.044162 8.467654 7.696363 10.057626 7.993656 33 H 5.482367 7.202629 7.028140 11.452180 8.019013 34 H 2.496698 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724493 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583966 13.944741 10.595663 43 H 6.468631 8.673099 8.597231 13.567630 9.808981 44 H 3.048897 4.665120 4.601960 9.545451 5.747031 45 H 2.623881 3.921979 3.447474 7.860583 4.309541 46 H 2.745581 4.788895 4.146485 8.476579 5.019925 47 H 2.700004 4.528836 4.396396 9.376462 5.559551 48 H 3.427346 5.714993 5.377457 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012786 9.055350 9.014340 7.910051 6.698281 27 C 8.711434 9.628102 9.391611 8.171417 7.077094 28 C 10.088316 11.009981 10.756324 9.517837 8.443341 29 C 10.818271 11.837003 11.712190 10.533777 9.381833 30 C 10.271402 11.383839 11.419649 10.339533 9.106165 31 C 8.914038 10.045528 10.136033 9.105262 7.844606 32 H 8.885853 9.449534 9.194991 8.331380 7.694775 33 H 8.971411 10.023974 10.224406 9.401916 8.275150 34 H 5.160360 6.037543 5.860440 4.727890 3.549548 35 H 6.797835 8.060863 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731254 7.454492 6.457836 42 H 11.893308 12.903495 12.753139 11.555275 10.422611 43 H 10.977783 12.140549 12.261849 11.232132 9.968855 44 H 6.694171 7.868492 8.214050 7.466070 6.219095 45 H 5.285904 6.338318 6.570771 5.815816 4.650883 46 H 6.373840 7.347604 7.216196 6.058010 4.837755 47 H 6.757770 7.899560 8.039802 7.069652 5.768731 48 H 7.786296 8.873258 8.855654 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174331 5.768835 6.330430 6.324706 33 H 3.350744 4.241767 4.665102 4.385980 3.517365 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105927 37 H 8.310951 9.147194 10.505886 11.120041 10.450261 38 H 10.030600 10.650345 12.032912 12.827358 12.325752 39 H 8.136468 8.216078 9.514975 10.625620 10.571177 40 H 5.880814 6.139318 7.486908 8.480699 8.301497 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359567 3.615942 4.721678 5.487563 5.324595 47 H 3.997809 4.616199 5.527934 5.915378 5.449040 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771058 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335160 5.210194 0.000000 35 H 2.797454 7.017054 4.408722 3.506185 0.000000 36 H 7.756718 9.312488 8.044126 5.277442 5.197338 37 H 9.075197 9.309872 9.029062 5.700685 6.818912 38 H 10.973191 10.250854 10.820529 7.063429 8.932391 39 H 9.408812 8.362837 9.784330 4.992117 8.045132 40 H 7.096829 7.194202 7.758517 2.737923 5.590519 41 H 3.357738 5.078015 4.935919 3.150638 4.414765 42 H 3.376615 7.020087 5.159059 6.903256 5.942123 43 H 2.128750 7.008746 3.760240 6.533407 4.522531 44 H 2.962870 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252346 46 H 4.351813 7.433068 6.367165 2.574655 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512795 48 H 3.200026 7.614897 5.754165 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278092 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843708 10.146970 7.394856 5.468599 42 H 10.990619 12.198424 13.898531 11.608679 9.502191 43 H 9.597987 11.071257 13.048329 11.517934 9.210482 44 H 5.527616 6.688053 8.668034 8.014670 5.811880 45 H 4.821178 5.458732 7.180134 6.351073 4.310295 46 H 5.805915 6.817159 8.371357 6.278939 3.955922 47 H 5.431185 6.953921 8.829537 7.477580 5.104203 48 H 6.719100 8.079156 9.864358 7.988282 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439960 6.187646 4.649093 4.322117 47 H 4.729274 6.819611 6.074925 4.773346 4.901181 48 H 3.322474 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674190339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275904117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000046 -0.000003 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2434 1648. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2065 292. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000190 0.000001457 -0.000000168 2 9 0.000001359 0.000001671 0.000000611 3 9 0.000000412 0.000000329 0.000000144 4 8 -0.000000123 -0.000000200 -0.000000026 5 7 0.000001594 -0.000000086 0.000000610 6 7 0.000001471 -0.000001128 0.000000646 7 7 0.000002190 -0.000000655 0.000001104 8 7 -0.000000691 0.000000153 -0.000000137 9 7 -0.000002331 -0.000003372 -0.000001054 10 6 0.000001908 -0.000001418 0.000000990 11 6 0.000002017 0.000000026 0.000000947 12 6 0.000000887 0.000000097 0.000000425 13 6 0.000000415 0.000000480 0.000000107 14 6 -0.000000164 0.000001108 -0.000000036 15 6 -0.000000741 0.000001344 -0.000000341 16 6 -0.000000432 0.000000807 -0.000000311 17 6 -0.000000486 0.000000578 -0.000000339 18 6 -0.000000763 0.000000022 -0.000000238 19 6 -0.000002163 -0.000002805 -0.000001022 20 6 -0.000001176 -0.000000627 -0.000000547 21 6 -0.000001169 -0.000000866 -0.000000663 22 6 -0.000001471 -0.000001549 -0.000000692 23 6 -0.000001844 -0.000002009 -0.000000918 24 6 -0.000001765 -0.000001899 -0.000000842 25 6 -0.000001464 -0.000001187 -0.000000574 26 6 0.000000605 0.000000769 0.000000248 27 6 0.000000389 0.000000400 0.000000116 28 6 0.000000577 0.000000630 0.000000424 29 6 0.000001085 0.000001316 0.000000465 30 6 0.000001310 0.000001649 0.000000598 31 6 0.000001005 0.000001368 0.000000569 32 1 0.000002015 -0.000001837 0.000000945 33 1 0.000002307 0.000000509 0.000001092 34 1 -0.000000334 -0.000000326 -0.000000135 35 1 0.000000238 0.000001638 0.000000093 36 1 -0.000000682 0.000000747 -0.000000314 37 1 -0.000000942 -0.000000469 -0.000000444 38 1 -0.000001522 -0.000001701 -0.000000714 39 1 -0.000002002 -0.000002261 -0.000000903 40 1 -0.000001397 -0.000001040 -0.000000666 41 1 -0.000000032 -0.000000060 -0.000000035 42 1 0.000001258 0.000001497 0.000000574 43 1 0.000001696 0.000002112 0.000000797 44 1 0.000001184 0.000000716 0.000000556 45 1 0.000000750 -0.000000096 0.000000369 46 1 -0.000001102 0.000000817 -0.000000524 47 1 -0.000001082 0.000001778 -0.000000508 48 1 -0.000000605 0.000001573 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001114 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 0.000000043 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= -4.09D-12 DEPred=-1.31D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.32478126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 0.00000 0.00000 -0.00001 -0.00001 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76821 D16 0.71941 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.757250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092282 6.695086 2 9 0 -1.721944 11.017705 3.033578 3 9 0 2.311684 9.208294 -0.085587 4 8 0 1.182236 8.320708 4.471585 5 7 0 1.081376 11.279527 4.988730 6 7 0 2.355798 11.068384 5.374945 7 7 0 2.181672 13.006238 4.224093 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565057 4.010554 12.040693 10 6 0 2.971512 12.130625 4.894051 11 6 0 0.999555 12.431913 4.301590 12 6 0 0.044970 10.310209 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252579 8.310132 4.388826 15 6 0 -1.247076 7.079944 3.480812 16 6 0 -1.420928 7.886507 5.817131 17 6 0 -2.169442 7.369960 8.065332 18 6 0 -0.874236 7.027262 7.792961 19 6 0 2.814061 4.523585 11.322377 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192538 6.308647 10.084393 22 6 0 0.700509 5.696750 10.942116 23 6 0 1.887081 5.154653 10.438777 24 6 0 2.164360 5.234334 9.071829 25 6 0 1.261856 5.845906 8.221753 26 6 0 0.183832 9.635115 2.804465 27 6 0 1.217020 9.191711 1.985633 28 6 0 1.306613 9.651822 0.684948 29 6 0 0.400638 10.547869 0.149016 30 6 0 -0.631534 11.001414 0.958254 31 6 0 -0.717788 10.539232 2.255865 32 1 0 4.028136 12.282163 5.038537 33 1 0 0.071152 12.800432 3.897937 34 1 0 1.026358 7.880746 5.322885 35 1 0 -2.084112 8.960738 4.117920 36 1 0 -2.727434 7.222452 8.973517 37 1 0 -1.096370 6.741507 10.489473 38 1 0 0.491466 5.641227 12.000473 39 1 0 3.081864 4.815616 8.684645 40 1 0 1.469373 5.902914 7.163657 41 1 0 1.944193 8.496028 2.372369 42 1 0 0.507750 10.883022 -0.871657 43 1 0 -1.364381 11.708322 0.598540 44 1 0 -0.909880 10.827883 5.198379 45 1 0 0.190832 9.913820 6.237839 46 1 0 -0.389455 6.452565 3.715206 47 1 0 -2.156665 6.498614 3.621116 48 1 0 -1.184044 7.378477 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778209 0.000000 5 N 5.378413 3.427795 5.617149 3.005366 0.000000 6 N 6.183122 4.702398 5.768820 3.121383 1.348293 7 N 7.488895 4.539803 5.745835 4.797324 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514978 9 N 9.329649 12.576990 13.252702 9.030319 10.427695 10 C 7.350859 5.169959 5.811384 4.230302 2.075077 11 C 6.306617 3.318795 5.600065 4.118772 1.344191 12 C 3.965635 2.910616 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753790 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296552 17 C 1.712920 6.230959 9.481426 5.005266 5.942896 18 C 2.538949 6.268491 8.773740 4.115048 5.456179 19 C 8.173506 11.465301 12.342630 8.000896 9.421254 20 C 3.976221 7.543752 9.507665 4.791884 6.230379 21 C 4.690739 8.615585 10.867730 6.118987 7.231755 22 C 6.061743 9.834928 11.684907 6.998927 8.170389 23 C 6.750405 10.111252 11.286032 6.791766 8.238097 24 C 6.282664 9.220153 9.983603 5.626057 7.374884 25 C 4.970312 7.909977 9.023286 4.493856 6.325287 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068644 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820816 2.344404 3.601030 4.776970 4.388183 31 C 5.519010 1.357241 4.053578 3.666246 3.354636 32 H 8.264889 6.219496 6.217035 4.910571 3.113061 33 H 6.230793 2.672157 5.813080 4.650969 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415611 35 H 2.839518 2.353312 6.087181 3.347200 4.019379 36 H 2.444970 7.120241 10.554792 6.062926 6.844371 37 H 4.413350 8.617864 11.381202 6.625775 7.456164 38 H 6.757349 10.686951 12.732243 8.021280 9.016816 39 H 7.105368 9.668353 9.838992 5.800356 7.709986 40 H 4.910260 7.307746 8.011652 3.629797 5.812815 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901729 43 H 7.252860 2.556211 4.497958 5.741225 5.043745 44 H 3.699610 2.319880 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706824 2.576925 2.053898 46 H 4.227865 4.804232 5.416292 2.555832 5.204303 47 H 3.541567 4.577813 6.406884 3.897638 5.934004 48 H 4.647246 3.726996 4.682564 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829471 6.676385 0.000000 9 N 9.783019 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833390 0.000000 11 C 2.202430 1.316532 5.757191 11.721553 2.080961 12 C 2.436013 3.585712 3.288424 9.918931 3.463417 13 C 3.210061 4.413991 2.959539 9.974460 4.227988 14 C 4.647662 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886925 3.135380 10.288311 6.730758 16 C 4.958178 6.459732 1.300751 8.866554 6.177227 17 C 6.433842 8.090423 2.300817 7.744261 7.690927 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855300 11.078851 6.466605 1.158954 9.960684 20 C 6.186067 8.270709 2.455428 5.378699 7.481504 21 C 7.164356 9.210738 3.726573 4.819529 8.417023 22 C 7.911247 10.037643 4.865502 3.500823 9.117636 23 C 7.799635 10.017807 5.071412 2.586639 8.976868 24 C 6.909395 9.159876 4.230099 3.503390 8.103342 25 C 6.047752 8.252133 2.851320 4.822609 7.313974 26 C 3.657740 4.167874 4.416633 11.330326 4.285452 27 C 4.038088 4.526795 5.178832 11.552572 4.491587 28 C 5.010341 4.954128 6.520976 12.879341 5.160707 29 C 5.603920 5.081527 7.184861 13.934203 5.624043 30 C 5.332523 4.753857 6.661157 13.758777 5.454132 31 C 4.410850 4.285664 5.338137 12.518357 4.806610 32 H 2.093596 2.144069 6.857740 10.847310 1.077169 33 H 3.225082 2.145468 6.092303 12.480938 3.138945 34 H 3.454151 5.367752 1.993142 8.157960 4.693505 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319847 8.950337 3.339854 7.701902 8.556295 37 H 7.536427 9.447084 4.069757 5.620791 8.769208 38 H 8.765124 10.843075 5.823335 3.479608 9.938016 39 H 7.111849 9.369800 4.865103 3.484919 8.239547 40 H 5.537809 7.720468 2.495071 5.635459 6.796463 41 H 3.975160 4.881319 4.934008 10.780685 4.541427 42 H 6.516877 5.768599 8.253556 14.943451 6.392967 43 H 6.087963 5.234856 7.413551 14.645062 6.117984 44 H 3.279278 3.905401 3.766901 10.645106 4.105479 45 H 2.600900 4.193049 2.688216 8.939075 3.801601 46 H 5.621115 7.058349 2.928424 9.534952 6.702696 47 H 6.657405 7.844356 3.442940 10.479400 7.722571 48 H 5.897769 6.796856 4.135520 11.231574 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642817 4.775071 3.904006 4.685370 18 C 6.701569 4.261748 4.243118 3.657464 4.328558 19 C 10.729657 8.843136 8.893757 8.885360 9.193364 20 C 7.539964 5.241849 5.256237 4.914150 5.440383 21 C 8.506249 6.291196 6.504407 6.129365 6.731584 22 C 9.463003 7.367321 7.566656 7.320514 7.834371 23 C 9.560924 7.552853 7.595340 7.511086 7.870385 24 C 8.713042 6.706157 6.560961 6.562509 6.804678 25 C 7.668896 5.507049 5.307307 5.204433 5.504009 26 C 3.275495 2.526999 1.516899 2.515761 3.005635 27 C 3.988717 3.631445 2.524608 3.556886 3.573079 28 C 4.572012 4.768036 3.792937 4.697691 4.577417 29 C 4.599152 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707019 5.885210 34 H 4.664428 2.621645 1.920090 2.500079 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928167 5.584986 5.825537 4.937372 5.690481 37 H 8.663921 6.452975 6.799767 6.301022 7.018445 38 H 10.278345 8.231738 8.528918 8.252389 8.813459 39 H 9.030790 7.163016 6.898072 7.032290 7.137701 40 H 7.144228 5.017008 4.583698 4.572025 4.725235 41 H 4.483908 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166506 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540891 10.560148 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521386 8.909123 8.511749 12.921323 9.526841 30 C 5.825330 8.127925 7.909868 12.698403 9.050875 31 C 4.495995 6.775064 6.558800 11.439564 7.717101 32 H 7.044167 8.467656 7.696368 10.057641 7.993664 33 H 5.482359 7.202601 7.028120 11.452164 8.018993 34 H 2.496702 4.242058 3.231404 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283601 9.830545 6.939758 42 H 7.578838 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673090 8.597224 13.567627 9.808975 44 H 3.048887 4.665099 4.601940 9.545431 5.747010 45 H 2.623883 3.921970 3.447462 7.860566 4.309525 46 H 2.745581 4.788900 4.146490 8.476587 5.019932 47 H 2.700007 4.528847 4.396406 9.376474 5.559562 48 H 3.427346 5.714998 5.377460 10.154020 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014339 7.910071 6.698302 27 C 8.711419 9.628091 9.391617 8.171442 7.077120 28 C 10.088302 11.009971 10.756331 9.517862 8.443367 29 C 10.818251 11.836988 11.712193 10.533801 9.381857 30 C 10.271377 11.383817 11.419647 10.339552 9.106185 31 C 8.914011 10.045504 10.136029 9.105278 7.844624 32 H 8.885811 9.449497 9.195004 8.331446 7.694841 33 H 8.971345 10.023914 10.224389 9.401942 8.275180 34 H 5.160344 6.037530 5.860441 4.727909 3.549573 35 H 6.797826 8.060855 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296117 9.100729 8.731265 7.454521 6.457865 42 H 11.893289 12.903480 12.753144 11.555299 10.422635 43 H 10.977755 12.140524 12.261845 11.232148 9.968872 44 H 6.694117 7.868443 8.214030 7.466080 6.219109 45 H 5.285851 6.338271 6.570754 5.815832 4.650907 46 H 6.373855 7.347619 7.216204 6.058009 4.837750 47 H 6.757797 7.899586 8.039814 7.069649 5.768724 48 H 7.786305 8.873268 8.855659 7.735907 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174612 5.174310 5.768806 6.330397 6.324678 33 H 3.350762 4.241791 4.665127 4.386001 3.517381 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235580 8.262398 9.532877 9.935545 9.105920 37 H 8.310910 9.147162 10.505854 11.120003 10.450216 38 H 10.030571 10.650324 12.032891 12.827331 12.325719 39 H 8.136503 8.216119 9.515018 10.625660 10.571212 40 H 5.880859 6.139366 7.486954 8.480742 8.301538 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771037 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335166 5.210203 0.000000 35 H 2.797451 7.017049 4.408719 3.506188 0.000000 36 H 7.756710 9.312490 8.044095 5.277444 5.197338 37 H 9.075150 9.309787 9.028955 5.700655 6.818894 38 H 10.973156 10.250787 10.820443 7.063408 8.932380 39 H 9.408845 8.362945 9.784388 4.992149 8.045143 40 H 7.096869 7.194318 7.758589 2.737978 5.590533 41 H 3.357738 5.078000 4.935944 3.150641 4.414765 42 H 3.376615 7.020051 5.159081 6.903258 5.942121 43 H 2.128750 7.008716 3.760250 6.533407 4.522528 44 H 2.962871 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351819 7.433069 6.367179 2.574657 3.053682 47 H 4.501208 8.585469 6.689746 3.864964 2.512794 48 H 3.200030 7.614886 5.754178 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843684 10.146955 7.394900 5.468650 42 H 10.990616 12.198386 13.898504 11.608720 9.502235 43 H 9.597978 11.071207 13.048291 11.517968 9.210520 44 H 5.527595 6.687969 8.667967 8.014700 5.811926 45 H 4.821170 5.458650 7.180069 6.351111 4.310357 46 H 5.805920 6.817177 8.371377 6.278931 3.955904 47 H 5.431198 6.953959 8.829572 7.477566 5.104176 48 H 6.719106 8.079165 9.864370 7.988280 5.618654 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182250 6.118873 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074927 4.773342 4.901185 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678480066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280193791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000051 0.000005 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3467 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2409 1385. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000284 0.000001355 -0.000000055 2 9 0.000001286 0.000001724 0.000000630 3 9 0.000000327 0.000000345 0.000000205 4 8 -0.000000085 -0.000000205 -0.000000076 5 7 0.000001311 -0.000000498 0.000000781 6 7 0.000001202 -0.000000958 0.000000621 7 7 0.000002596 -0.000000674 0.000001150 8 7 -0.000000598 0.000000187 -0.000000479 9 7 -0.000002475 -0.000003340 -0.000001192 10 6 0.000001918 -0.000001076 0.000000807 11 6 0.000002142 -0.000000177 0.000001008 12 6 0.000001012 0.000000337 0.000000475 13 6 0.000000219 0.000000416 0.000000198 14 6 -0.000000056 0.000001107 -0.000000076 15 6 -0.000000785 0.000001322 -0.000000389 16 6 -0.000000208 0.000000875 0.000000003 17 6 -0.000000746 0.000000776 -0.000000233 18 6 -0.000000829 0.000000103 -0.000000531 19 6 -0.000002110 -0.000002730 -0.000000984 20 6 -0.000001097 -0.000000723 -0.000000525 21 6 -0.000001186 -0.000000890 -0.000000422 22 6 -0.000001534 -0.000001581 -0.000000726 23 6 -0.000001729 -0.000002134 -0.000000749 24 6 -0.000001733 -0.000001843 -0.000000775 25 6 -0.000001373 -0.000001178 -0.000000766 26 6 0.000000578 0.000000713 0.000000312 27 6 0.000000325 0.000000399 0.000000227 28 6 0.000000631 0.000000732 0.000000129 29 6 0.000001075 0.000001263 0.000000550 30 6 0.000001332 0.000001620 0.000000639 31 6 0.000001153 0.000001346 0.000000424 32 1 0.000001966 -0.000001867 0.000000941 33 1 0.000002223 0.000000552 0.000001036 34 1 -0.000000347 -0.000000341 -0.000000187 35 1 0.000000229 0.000001595 0.000000119 36 1 -0.000000712 0.000000746 -0.000000346 37 1 -0.000000964 -0.000000528 -0.000000450 38 1 -0.000001555 -0.000001730 -0.000000731 39 1 -0.000001940 -0.000002259 -0.000000945 40 1 -0.000001385 -0.000001012 -0.000000639 41 1 0.000000016 -0.000000107 0.000000029 42 1 0.000001261 0.000001480 0.000000607 43 1 0.000001694 0.000002115 0.000000788 44 1 0.000001262 0.000000737 0.000000593 45 1 0.000000720 -0.000000144 0.000000322 46 1 -0.000001086 0.000000824 -0.000000512 47 1 -0.000001057 0.000001781 -0.000000510 48 1 -0.000000601 0.000001546 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000048 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= 3.09D-11 DEPred=-1.76D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.99721041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.079323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092294 6.695098 2 9 0 -1.721944 11.017713 3.033569 3 9 0 2.311673 9.208262 -0.085588 4 8 0 1.182232 8.320718 4.471592 5 7 0 1.081384 11.279534 4.988725 6 7 0 2.355799 11.068391 5.374962 7 7 0 2.181701 13.006226 4.224074 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565063 4.010541 12.040679 10 6 0 2.971526 12.130620 4.894058 11 6 0 0.999580 12.431909 4.301564 12 6 0 0.044969 10.310226 5.235652 13 6 0 0.064274 9.133276 4.230945 14 6 0 -1.252583 8.310146 4.388835 15 6 0 -1.247086 7.079954 3.480826 16 6 0 -1.420930 7.886524 5.817142 17 6 0 -2.169444 7.369968 8.065341 18 6 0 -0.874237 7.027270 7.792969 19 6 0 2.814066 4.523576 11.322367 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192567 6.308581 10.084387 22 6 0 0.700481 5.696680 10.942105 23 6 0 1.887084 5.154648 10.438772 24 6 0 2.164393 5.234396 9.071834 25 6 0 1.261886 5.845970 8.221762 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217013 9.191701 1.985634 28 6 0 1.306605 9.651800 0.684945 29 6 0 0.400631 10.547846 0.149007 30 6 0 -0.631537 11.001400 0.958243 31 6 0 -0.717791 10.539230 2.255858 32 1 0 4.028149 12.282154 5.038557 33 1 0 0.071184 12.800426 3.897891 34 1 0 1.026352 7.880758 5.322892 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727436 7.222461 8.973525 37 1 0 -1.096427 6.741385 10.489465 38 1 0 0.491413 5.641103 12.000455 39 1 0 3.081921 4.815727 8.684653 40 1 0 1.469427 5.903029 7.163674 41 1 0 1.944184 8.496018 2.372375 42 1 0 0.507743 10.882989 -0.871669 43 1 0 -1.364383 11.708308 0.598525 44 1 0 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6.230973 9.481422 5.005265 5.942907 18 C 2.538949 6.268504 8.773734 4.115048 5.456188 19 C 8.173508 11.465312 12.342614 8.000893 9.421262 20 C 3.976222 7.543765 9.507657 4.791884 6.230389 21 C 4.690740 8.615622 10.867739 6.119006 7.231811 22 C 6.061744 9.834962 11.684911 6.998943 8.170439 23 C 6.750408 10.111264 11.286018 6.791764 8.238106 24 C 6.282667 9.220142 9.983570 5.626033 7.374847 25 C 4.970314 7.909963 9.023255 4.493829 6.325245 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341867 4.015712 4.606818 29 C 7.731753 3.612035 2.345548 4.925011 4.941828 30 C 6.820823 2.344404 3.601030 4.776969 4.388194 31 C 5.519018 1.357241 4.053578 3.666246 3.354645 32 H 8.264889 6.219514 6.217071 4.910567 3.113062 33 H 6.230821 2.672158 5.813049 4.650951 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444968 7.120256 10.554788 6.062926 6.844383 37 H 4.413352 8.617925 11.381229 6.625811 7.456259 38 H 6.757349 10.686998 12.732258 8.021306 9.016891 39 H 7.105371 9.668324 9.838941 5.800316 7.709917 40 H 4.910264 7.307709 8.011600 3.629739 5.812726 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901740 43 H 7.252870 2.556210 4.497958 5.741225 5.043757 44 H 3.699630 2.319879 6.397016 3.345311 2.052568 45 H 3.617294 3.891601 6.706828 2.576927 2.053897 46 H 4.227862 4.804230 5.416277 2.555832 5.204299 47 H 3.541558 4.577815 6.406877 3.897639 5.934005 48 H 4.647242 3.726992 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676383 0.000000 9 N 9.783013 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833381 0.000000 11 C 2.202429 1.316532 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288431 9.918946 3.463417 13 C 3.210067 4.413988 2.959540 9.974462 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698786 6.886922 3.135378 10.288302 6.730760 16 C 4.958173 6.459733 1.300751 8.866554 6.177224 17 C 6.433839 8.090438 2.300817 7.744265 7.690930 18 C 5.710565 7.604189 1.376174 6.844785 7.016962 19 C 8.855294 11.078853 6.466605 1.158954 9.960676 20 C 6.186063 8.270717 2.455428 5.378700 7.481502 21 C 7.164401 9.210801 3.726579 4.819529 8.417074 22 C 7.911285 10.037699 4.865505 3.500823 9.117680 23 C 7.799629 10.017811 5.071412 2.586639 8.976861 24 C 6.909341 9.159826 4.230094 3.503390 8.103281 25 C 6.047693 8.252080 2.851314 4.822609 7.313911 26 C 3.657759 4.167874 4.416632 11.330325 4.285465 27 C 4.038112 4.526791 5.178828 11.552562 4.491603 28 C 5.010369 4.954130 6.520972 12.879330 5.160732 29 C 5.603949 5.081536 7.184858 13.934197 5.624072 30 C 5.332548 4.753871 6.661158 13.758778 5.454159 31 C 4.410870 4.285674 5.338140 12.518361 4.806629 32 H 2.093596 2.144069 6.857730 10.847292 1.077169 33 H 3.225081 2.145468 6.092311 12.480956 3.138945 34 H 3.454149 5.367742 1.993138 8.157959 4.693499 35 H 5.072980 5.879994 3.315346 10.917316 6.017471 36 H 7.319844 8.950355 3.339854 7.701909 8.556299 37 H 7.536510 9.447194 4.069768 5.620789 8.769303 38 H 8.765189 10.843164 5.823341 3.479609 9.938091 39 H 7.111758 9.369708 4.865096 3.484919 8.239444 40 H 5.537699 7.720361 2.495059 5.635458 6.796348 41 H 3.975180 4.881309 4.934001 10.780671 4.541437 42 H 6.516908 5.768611 8.253553 14.943443 6.392998 43 H 6.087988 5.234875 7.413553 14.645066 6.118012 44 H 3.279276 3.905404 3.766915 10.645129 4.105479 45 H 2.600894 4.193050 2.688221 8.939095 3.801598 46 H 5.621117 7.058338 2.928423 9.534942 6.702692 47 H 6.657407 7.844355 3.442934 10.479385 7.722573 48 H 5.897782 6.796855 4.135519 11.231567 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059176 4.642830 4.775075 3.904005 4.685363 18 C 6.701583 4.261761 4.243122 3.657464 4.328553 19 C 10.729667 8.843151 8.893760 8.885359 9.193356 20 C 7.539979 5.241865 5.256241 4.914149 5.440376 21 C 8.506315 6.291249 6.504433 6.129372 6.731570 22 C 9.463062 7.367367 7.566678 7.320519 7.834357 23 C 9.560937 7.552869 7.595343 7.511086 7.870377 24 C 8.713005 6.706138 6.560943 6.562502 6.804678 25 C 7.668855 5.507024 5.307285 5.204425 5.504010 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556884 3.573074 28 C 4.572002 4.768038 3.792937 4.697689 4.577410 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707016 5.885200 34 H 4.664419 2.621648 1.920090 2.500076 3.033647 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928191 5.584999 5.825541 4.937371 5.690473 37 H 8.664030 6.453058 6.799812 6.301038 7.018429 38 H 10.278433 8.231803 8.528951 8.252398 8.813441 39 H 9.030716 7.162974 6.898039 7.032278 7.137705 40 H 7.144137 5.016944 4.583650 4.572010 4.725247 41 H 4.483892 3.885450 2.719273 3.784175 3.663073 42 H 5.422490 6.151552 5.412470 6.114833 6.040423 43 H 4.452462 5.044191 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276218 6.743220 27 C 4.831426 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471122 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921318 9.526840 30 C 5.825332 8.127933 7.909873 12.698404 9.050879 31 C 4.495998 6.775072 6.558806 11.439567 7.717108 32 H 7.044161 8.467653 7.696362 10.057624 7.993655 33 H 5.482368 7.202633 7.028142 11.452183 8.019015 34 H 2.496698 4.242056 3.231402 7.103540 3.825670 35 H 2.116862 4.256751 4.325283 9.776740 5.690561 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968891 9.583965 13.944740 10.595663 43 H 6.468632 8.673100 8.597232 13.567631 9.808982 44 H 3.048898 4.665123 4.601962 9.545454 5.747034 45 H 2.623881 3.921980 3.447475 7.860585 4.309543 46 H 2.745581 4.788895 4.146485 8.476577 5.019925 47 H 2.700004 4.528835 4.396395 9.376460 5.559549 48 H 3.427346 5.714993 5.377456 10.154013 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055352 9.014340 7.910050 6.698279 27 C 8.711435 9.628102 9.391610 8.171415 7.077091 28 C 10.088317 11.009982 10.756323 9.517834 8.443338 29 C 10.818272 11.837004 11.712189 10.533775 9.381831 30 C 10.271404 11.383840 11.419649 10.339531 9.106164 31 C 8.914040 10.045530 10.136034 9.105261 7.844605 32 H 8.885855 9.449535 9.194989 8.331374 7.694769 33 H 8.971418 10.023980 10.224409 9.401915 8.275149 34 H 5.160362 6.037544 5.860440 4.727888 3.549547 35 H 6.797836 8.060863 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731253 7.454490 6.457834 42 H 11.893309 12.903496 12.753139 11.555273 10.422609 43 H 10.977786 12.140551 12.261850 11.232131 9.968853 44 H 6.694177 7.868497 8.214053 7.466071 6.219095 45 H 5.285909 6.338323 6.570774 5.815816 4.650882 46 H 6.373839 7.347602 7.216195 6.058009 4.837755 47 H 6.757767 7.899558 8.039800 7.069652 5.768731 48 H 7.786295 8.873257 8.855653 7.735906 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174630 5.174334 5.768839 6.330435 6.324711 33 H 3.350741 4.241763 4.665098 4.385976 3.517363 34 H 3.182781 3.590574 4.972494 5.854397 5.615796 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235583 8.262397 9.532877 9.935548 9.105928 37 H 8.310954 9.147196 10.505889 11.120044 10.450265 38 H 10.030602 10.650347 12.032913 12.827360 12.325755 39 H 8.136465 8.216075 9.514971 10.625617 10.571174 40 H 5.880811 6.139314 7.486904 8.480695 8.301494 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669943 6.125343 5.452814 46 H 3.359566 3.615940 4.721676 5.487561 5.324594 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771061 0.000000 33 H 2.903750 4.150578 0.000000 34 H 4.417716 5.335159 5.210193 0.000000 35 H 2.797454 7.017055 4.408722 3.506185 0.000000 36 H 7.756719 9.312486 8.044130 5.277442 5.197338 37 H 9.075201 9.309876 9.029071 5.700687 6.818913 38 H 10.973194 10.250857 10.820538 7.063431 8.932392 39 H 9.408810 8.362828 9.784326 4.992115 8.045131 40 H 7.096826 7.194193 7.758512 2.737919 5.590518 41 H 3.357738 5.078018 4.935915 3.150637 4.414765 42 H 3.376615 7.020093 5.159056 6.903256 5.942123 43 H 2.128750 7.008751 3.760239 6.533407 4.522532 44 H 2.962870 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666073 3.717799 2.380895 3.252345 46 H 4.351812 7.433068 6.367162 2.574655 3.053682 47 H 4.501207 8.585472 6.689742 3.864959 2.512795 48 H 3.200025 7.614899 5.754162 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452539 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843710 10.146970 7.394852 5.468595 42 H 10.990619 12.198427 13.898533 11.608676 9.502188 43 H 9.597988 11.071261 13.048332 11.517932 9.210479 44 H 5.527619 6.688061 8.668040 8.014669 5.811877 45 H 4.821179 5.458739 7.180140 6.351071 4.310291 46 H 5.805914 6.817158 8.371356 6.278938 3.955923 47 H 5.431184 6.953918 8.829534 7.477580 5.104204 48 H 6.719099 8.079155 9.864357 7.988281 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380057 6.439958 6.187645 4.649093 4.322117 47 H 4.729273 6.819610 6.074925 4.773346 4.901181 48 H 3.322474 5.107257 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673639440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275353228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000055 -0.000005 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2196 1120. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000177 0.000001464 -0.000000176 2 9 0.000001370 0.000001667 0.000000606 3 9 0.000000420 0.000000328 0.000000139 4 8 -0.000000129 -0.000000197 -0.000000020 5 7 0.000001632 -0.000000029 0.000000565 6 7 0.000001518 -0.000001153 0.000000670 7 7 0.000002119 -0.000000673 0.000001080 8 7 -0.000000684 0.000000144 -0.000000110 9 7 -0.000002317 -0.000003374 -0.000001041 10 6 0.000001908 -0.000001459 0.000001018 11 6 0.000001995 0.000000078 0.000000955 12 6 0.000000868 0.000000061 0.000000415 13 6 0.000000443 0.000000489 0.000000100 14 6 -0.000000176 0.000001109 -0.000000031 15 6 -0.000000738 0.000001343 -0.000000335 16 6 -0.000000476 0.000000804 -0.000000342 17 6 -0.000000472 0.000000569 -0.000000357 18 6 -0.000000759 0.000000009 -0.000000203 19 6 -0.000002182 -0.000002805 -0.000001039 20 6 -0.000001176 -0.000000618 -0.000000547 21 6 -0.000001173 -0.000000861 -0.000000689 22 6 -0.000001449 -0.000001554 -0.000000691 23 6 -0.000001848 -0.000002000 -0.000000929 24 6 -0.000001770 -0.000001906 -0.000000836 25 6 -0.000001470 -0.000001189 -0.000000557 26 6 0.000000611 0.000000776 0.000000238 27 6 0.000000397 0.000000402 0.000000103 28 6 0.000000576 0.000000614 0.000000458 29 6 0.000001089 0.000001321 0.000000453 30 6 0.000001305 0.000001655 0.000000592 31 6 0.000000982 0.000001368 0.000000591 32 1 0.000002025 -0.000001835 0.000000946 33 1 0.000002325 0.000000501 0.000001105 34 1 -0.000000332 -0.000000323 -0.000000128 35 1 0.000000240 0.000001640 0.000000093 36 1 -0.000000676 0.000000747 -0.000000311 37 1 -0.000000940 -0.000000462 -0.000000444 38 1 -0.000001520 -0.000001697 -0.000000712 39 1 -0.000002009 -0.000002261 -0.000000899 40 1 -0.000001399 -0.000001043 -0.000000669 41 1 -0.000000039 -0.000000053 -0.000000042 42 1 0.000001258 0.000001500 0.000000569 43 1 0.000001695 0.000002113 0.000000798 44 1 0.000001179 0.000000710 0.000000552 45 1 0.000000755 -0.000000087 0.000000374 46 1 -0.000001105 0.000000815 -0.000000525 47 1 -0.000001086 0.000001776 -0.000000508 48 1 -0.000000605 0.000001575 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000054 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.05D-11 DEPred=-2.08D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.14751806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 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2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 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0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.671175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092282 6.695086 2 9 0 -1.721944 11.017704 3.033578 3 9 0 2.311687 9.208298 -0.085586 4 8 0 1.182237 8.320707 4.471585 5 7 0 1.081375 11.279527 4.988731 6 7 0 2.355797 11.068385 5.374943 7 7 0 2.181667 13.006240 4.224095 8 7 0 -0.474762 7.323544 6.509804 9 7 0 3.565055 4.010553 12.040694 10 6 0 2.971509 12.130627 4.894050 11 6 0 0.999551 12.431915 4.301593 12 6 0 0.044969 10.310207 5.235656 13 6 0 0.064278 9.133265 4.230941 14 6 0 -1.252578 8.310130 4.388824 15 6 0 -1.247074 7.079943 3.480811 16 6 0 -1.420927 7.886506 5.817129 17 6 0 -2.169441 7.369961 8.065331 18 6 0 -0.874235 7.027261 7.792961 19 6 0 2.814059 4.523584 11.322377 20 6 0 0.071304 6.388392 8.713535 21 6 0 -0.192533 6.308656 10.084393 22 6 0 0.700513 5.696759 10.942117 23 6 0 1.887080 5.154653 10.438777 24 6 0 2.164355 5.234324 9.071828 25 6 0 1.261851 5.845896 8.221752 26 6 0 0.183833 9.635115 2.804465 27 6 0 1.217021 9.191713 1.985633 28 6 0 1.306614 9.651825 0.684948 29 6 0 0.400639 10.547872 0.149017 30 6 0 -0.631533 11.001415 0.958255 31 6 0 -0.717788 10.539232 2.255865 32 1 0 4.028133 12.282166 5.038535 33 1 0 0.071146 12.800433 3.897942 34 1 0 1.026359 7.880745 5.322885 35 1 0 -2.084112 8.960736 4.117918 36 1 0 -2.727433 7.222453 8.973517 37 1 0 -1.096362 6.741523 10.489474 38 1 0 0.491473 5.641243 12.000476 39 1 0 3.081855 4.815599 8.684643 40 1 0 1.469365 5.902898 7.163655 41 1 0 1.944195 8.496029 2.372369 42 1 0 0.507751 10.883025 -0.871656 43 1 0 -1.364381 11.708323 0.598541 44 1 0 -0.909881 10.827880 5.198380 45 1 0 0.190833 9.913818 6.237839 46 1 0 -0.389453 6.452564 3.715205 47 1 0 -2.156663 6.498613 3.621114 48 1 0 -1.184041 7.378476 2.435932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778209 0.000000 5 N 5.378410 3.427794 5.617148 3.005367 0.000000 6 N 6.183121 4.702396 5.768817 3.121383 1.348293 7 N 7.488891 4.539801 5.745835 4.797326 2.185601 8 N 2.551585 5.223641 7.403767 2.809683 4.514978 9 N 9.329649 12.576989 13.252704 9.030319 10.427695 10 C 7.350857 5.169957 5.811381 4.230303 2.075077 11 C 6.306613 3.318794 5.600067 4.118774 1.344191 12 C 3.965633 2.910615 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063976 5.790599 2.436244 3.824204 15 C 3.753792 3.991426 5.469357 2.902186 5.033091 16 C 1.732903 4.200377 7.107854 2.962345 4.296551 17 C 1.712920 6.230957 9.481426 5.005265 5.942894 18 C 2.538949 6.268490 8.773740 4.115048 5.456178 19 C 8.173505 11.465300 12.342632 8.000897 9.421255 20 C 3.976221 7.543751 9.507666 4.791885 6.230378 21 C 4.690739 8.615580 10.867729 6.118984 7.231748 22 C 6.061743 9.834924 11.684906 6.998925 8.170383 23 C 6.750405 10.111251 11.286034 6.791766 8.238098 24 C 6.282663 9.220155 9.983607 5.626060 7.374890 25 C 4.970311 7.909979 9.023290 4.493860 6.325293 26 C 5.199208 2.365593 3.614185 2.346011 2.877618 27 C 6.351656 3.615239 2.342758 2.634353 3.660050 28 C 7.500375 4.068644 1.341868 4.015714 4.606809 29 C 7.731749 3.612035 2.345549 4.925012 4.941816 30 C 6.820814 2.344404 3.601030 4.776970 4.388181 31 C 5.519009 1.357241 4.053578 3.666246 3.354635 32 H 8.264887 6.219494 6.217030 4.910571 3.113061 33 H 6.230788 2.672157 5.813084 4.650971 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415612 35 H 2.839518 2.353311 6.087181 3.347200 4.019379 36 H 2.444970 7.120239 10.554793 6.062926 6.844368 37 H 4.413350 8.617857 11.381198 6.625770 7.456151 38 H 6.757349 10.686945 12.732241 8.021277 9.016806 39 H 7.105368 9.668357 9.838998 5.800361 7.709997 40 H 4.910260 7.307751 8.011658 3.629805 5.812829 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901728 43 H 7.252859 2.556211 4.497958 5.741225 5.043744 44 H 3.699606 2.319880 6.397018 3.345311 2.052568 45 H 3.617291 3.891602 6.706824 2.576925 2.053898 46 H 4.227866 4.804233 5.416294 2.555832 5.204304 47 H 3.541569 4.577812 6.406885 3.897638 5.934004 48 H 4.647247 3.726997 4.682565 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676385 0.000000 9 N 9.783022 11.997307 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833393 0.000000 11 C 2.202430 1.316532 5.757191 11.721553 2.080961 12 C 2.436013 3.585712 3.288424 9.918931 3.463417 13 C 3.210060 4.413992 2.959539 9.974460 4.227988 14 C 4.647662 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886926 3.135380 10.288311 6.730758 16 C 4.958178 6.459732 1.300751 8.866554 6.177228 17 C 6.433841 8.090420 2.300817 7.744261 7.690926 18 C 5.710569 7.604179 1.376174 6.844784 7.016963 19 C 8.855303 11.078853 6.466605 1.158954 9.960687 20 C 6.186068 8.270708 2.455428 5.378699 7.481505 21 C 7.164351 9.210731 3.726572 4.819529 8.417017 22 C 7.911242 10.037637 4.865501 3.500823 9.117631 23 C 7.799637 10.017808 5.071412 2.586639 8.976870 24 C 6.909404 9.159885 4.230100 3.503390 8.103352 25 C 6.047762 8.252142 2.851321 4.822609 7.313984 26 C 3.657738 4.167874 4.416633 11.330326 4.285450 27 C 4.038085 4.526796 5.178833 11.552573 4.491585 28 C 5.010337 4.954128 6.520977 12.879342 5.160705 29 C 5.603917 5.081526 7.184861 13.934204 5.624040 30 C 5.332519 4.753855 6.661157 13.758777 5.454129 31 C 4.410848 4.285663 5.338137 12.518357 4.806607 32 H 2.093596 2.144069 6.857742 10.847315 1.077169 33 H 3.225082 2.145468 6.092303 12.480937 3.138945 34 H 3.454152 5.367754 1.993142 8.157961 4.693507 35 H 5.072976 5.879987 3.315346 10.917315 6.017465 36 H 7.319846 8.950333 3.339854 7.701901 8.556293 37 H 7.536415 9.447070 4.069755 5.620791 8.769195 38 H 8.765116 10.843064 5.823334 3.479608 9.938006 39 H 7.111864 9.369815 4.865104 3.484919 8.239563 40 H 5.537825 7.720483 2.495073 5.635459 6.796481 41 H 3.975158 4.881320 4.934009 10.780686 4.541426 42 H 6.516873 5.768598 8.253556 14.943452 6.392963 43 H 6.087960 5.234853 7.413551 14.645062 6.117980 44 H 3.279278 3.905401 3.766900 10.645105 4.105479 45 H 2.600900 4.193049 2.688216 8.939074 3.801601 46 H 5.621115 7.058350 2.928424 9.534952 6.702696 47 H 6.657404 7.844356 3.442940 10.479400 7.722571 48 H 5.897768 6.796856 4.135520 11.231574 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429405 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862134 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642814 4.775070 3.904006 4.685371 18 C 6.701567 4.261746 4.243117 3.657464 4.328559 19 C 10.729657 8.843135 8.893757 8.885360 9.193364 20 C 7.539963 5.241848 5.256237 4.914149 5.440383 21 C 8.506241 6.291190 6.504404 6.129364 6.731585 22 C 9.462996 7.367316 7.566654 7.320514 7.834372 23 C 9.560924 7.552853 7.595340 7.511086 7.870385 24 C 8.713048 6.706161 6.560963 6.562510 6.804677 25 C 7.668903 5.507054 5.307310 5.204434 5.504007 26 C 3.275496 2.526999 1.516899 2.515761 3.005636 27 C 3.988718 3.631445 2.524608 3.556886 3.573080 28 C 4.572014 4.768035 3.792937 4.697692 4.577418 29 C 4.599152 5.104594 4.333169 5.071151 5.083536 30 C 3.985559 4.385383 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126395 6.639661 7.570828 33 H 1.077347 2.826904 3.682263 4.707019 5.885212 34 H 4.664429 2.621645 1.920090 2.500079 3.033648 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928163 5.584983 5.825536 4.937372 5.690482 37 H 8.663906 6.452964 6.799761 6.301020 7.018447 38 H 10.278334 8.231730 8.528914 8.252388 8.813461 39 H 9.030802 7.163024 6.898077 7.032291 7.137699 40 H 7.144241 5.017017 4.583705 4.572027 4.725232 41 H 4.483910 3.885449 2.719273 3.784179 3.663079 42 H 5.422493 6.151549 5.412470 6.114834 6.040432 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136517 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166508 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712547 3.018467 2.496352 3.709270 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540892 10.560149 7.378072 28 C 6.074135 8.471123 7.884687 11.904879 8.754096 29 C 6.521386 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909867 12.698403 9.050874 31 C 4.495994 6.775063 6.558799 11.439563 7.717101 32 H 7.044168 8.467655 7.696369 10.057646 7.993666 33 H 5.482358 7.202597 7.028117 11.452163 8.018990 34 H 2.496703 4.242058 3.231404 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205936 6.596148 2.931923 37 H 4.821528 2.724500 2.720693 4.572131 2.154554 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158584 5.872344 4.619220 2.667326 3.396753 40 H 3.755213 4.025694 2.674450 4.583196 2.142991 41 H 4.854065 7.113358 6.283601 9.830546 6.939758 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673088 8.597223 13.567627 9.808974 44 H 3.048885 4.665095 4.601937 9.545429 5.747007 45 H 2.623883 3.921968 3.447461 7.860565 4.309523 46 H 2.745581 4.788901 4.146490 8.476587 5.019932 47 H 2.700007 4.528850 4.396407 9.376475 5.559563 48 H 3.427346 5.714999 5.377461 10.154020 6.477998 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012761 9.055329 9.014340 7.910074 6.698306 27 C 8.711417 9.628089 9.391618 8.171446 7.077123 28 C 10.088300 11.009969 10.756332 9.517866 8.443370 29 C 10.818249 11.836985 11.712194 10.533804 9.381860 30 C 10.271373 11.383814 11.419647 10.339554 9.106188 31 C 8.914007 10.045501 10.136029 9.105281 7.844627 32 H 8.885805 9.449493 9.195008 8.331458 7.694852 33 H 8.971336 10.023906 10.224387 9.401948 8.275185 34 H 5.160342 6.037528 5.860441 4.727912 3.549577 35 H 6.797825 8.060854 8.379134 7.515107 6.143219 36 H 2.914582 4.237209 5.264647 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100728 8.731266 7.454525 6.457870 42 H 11.893287 12.903478 12.753145 11.555303 10.422639 43 H 10.977751 12.140521 12.261844 11.232151 9.968875 44 H 6.694109 7.868436 8.214028 7.466082 6.219112 45 H 5.285844 6.338265 6.570753 5.815836 4.650912 46 H 6.373857 7.347620 7.216204 6.058007 4.837749 47 H 6.757801 7.899589 8.039814 7.069647 5.768721 48 H 7.786306 8.873268 8.855659 7.735906 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174610 5.174308 5.768802 6.330393 6.324674 33 H 3.350765 4.241794 4.665131 4.386005 3.517383 34 H 3.182782 3.590577 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105919 37 H 8.310905 9.147158 10.505850 11.119998 10.450209 38 H 10.030567 10.650321 12.032888 12.827327 12.325714 39 H 8.136508 8.216125 9.515024 10.625666 10.571218 40 H 5.880865 6.139372 7.486961 8.480749 8.301544 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359574 3.615953 4.721692 5.487576 5.324605 47 H 3.997810 4.616204 5.527939 5.915383 5.449043 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771034 0.000000 33 H 2.903767 4.150578 0.000000 34 H 4.417716 5.335167 5.210204 0.000000 35 H 2.797451 7.017048 4.408718 3.506188 0.000000 36 H 7.756709 9.312489 8.044089 5.277444 5.197338 37 H 9.075143 9.309775 9.028940 5.700651 6.818891 38 H 10.973151 10.250778 10.820431 7.063405 8.932378 39 H 9.408850 8.362964 9.784398 4.992154 8.045144 40 H 7.096875 7.194337 7.758601 2.737986 5.590535 41 H 3.357738 5.077998 4.935947 3.150641 4.414765 42 H 3.376615 7.020046 5.159084 6.903258 5.942121 43 H 2.128750 7.008712 3.760251 6.533407 4.522528 44 H 2.962872 5.150192 2.558226 3.528474 2.456103 45 H 4.131930 4.666077 3.717793 2.380889 3.252353 46 H 4.351820 7.433070 6.367180 2.574657 3.053682 47 H 4.501208 8.585469 6.689747 3.864964 2.512793 48 H 3.200031 7.614885 5.754180 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278116 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294777 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843680 10.146953 7.394907 5.468658 42 H 10.990615 12.198381 13.898501 11.608726 9.502241 43 H 9.597976 11.071201 13.048286 11.517973 9.210526 44 H 5.527590 6.687957 8.667958 8.014706 5.811933 45 H 4.821167 5.458638 7.180061 6.351118 4.310367 46 H 5.805921 6.817180 8.371379 6.278929 3.955900 47 H 5.431200 6.953964 8.829576 7.477562 5.104170 48 H 6.719108 8.079166 9.864371 7.988278 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380070 6.439973 6.187655 4.649090 4.322117 47 H 4.729279 6.819616 6.074927 4.773342 4.901185 48 H 3.322473 5.107266 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8679027183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280740899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000062 0.000006 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2529 2484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000294 0.000001345 -0.000000043 2 9 0.000001276 0.000001726 0.000000635 3 9 0.000000319 0.000000345 0.000000210 4 8 -0.000000079 -0.000000209 -0.000000082 5 7 0.000001268 -0.000000560 0.000000839 6 7 0.000001147 -0.000000932 0.000000589 7 7 0.000002680 -0.000000655 0.000001182 8 7 -0.000000594 0.000000196 -0.000000518 9 7 -0.000002491 -0.000003336 -0.000001209 10 6 0.000001918 -0.000001027 0.000000775 11 6 0.000002164 -0.000000241 0.000000993 12 6 0.000001037 0.000000380 0.000000485 13 6 0.000000191 0.000000410 0.000000207 14 6 -0.000000042 0.000001107 -0.000000082 15 6 -0.000000789 0.000001322 -0.000000394 16 6 -0.000000172 0.000000878 0.000000043 17 6 -0.000000774 0.000000792 -0.000000218 18 6 -0.000000836 0.000000117 -0.000000571 19 6 -0.000002093 -0.000002730 -0.000000969 20 6 -0.000001094 -0.000000733 -0.000000521 21 6 -0.000001186 -0.000000895 -0.000000389 22 6 -0.000001552 -0.000001580 -0.000000730 23 6 -0.000001723 -0.000002145 -0.000000732 24 6 -0.000001727 -0.000001835 -0.000000777 25 6 -0.000001361 -0.000001177 -0.000000791 26 6 0.000000570 0.000000707 0.000000323 27 6 0.000000315 0.000000396 0.000000243 28 6 0.000000634 0.000000749 0.000000091 29 6 0.000001069 0.000001258 0.000000564 30 6 0.000001337 0.000001612 0.000000648 31 6 0.000001178 0.000001347 0.000000401 32 1 0.000001954 -0.000001870 0.000000941 33 1 0.000002202 0.000000563 0.000001022 34 1 -0.000000348 -0.000000344 -0.000000195 35 1 0.000000227 0.000001592 0.000000119 36 1 -0.000000717 0.000000744 -0.000000348 37 1 -0.000000968 -0.000000535 -0.000000451 38 1 -0.000001559 -0.000001734 -0.000000734 39 1 -0.000001931 -0.000002258 -0.000000949 40 1 -0.000001383 -0.000001007 -0.000000636 41 1 0.000000023 -0.000000115 0.000000037 42 1 0.000001261 0.000001477 0.000000612 43 1 0.000001695 0.000002115 0.000000787 44 1 0.000001269 0.000000742 0.000000597 45 1 0.000000713 -0.000000153 0.000000316 46 1 -0.000001084 0.000000825 -0.000000510 47 1 -0.000001052 0.000001782 -0.000000510 48 1 -0.000000601 0.000001543 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000061 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.73D-12 DEPred=-2.67D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.56321197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47077 0.52923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 0.00000 -0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 -0.00000 0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 0.00000 1.98532 A40 2.14717 0.00000 -0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 -0.00000 0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 0.00000 1.92920 A43 2.10781 0.00000 -0.00000 0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 -0.00000 0.00000 2.24596 A45 1.98973 0.00000 -0.00000 0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 -0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 -0.00000 0.00000 2.09710 A53 2.07755 0.00000 -0.00000 0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 0.00000 2.09660 A59 2.09269 0.00000 -0.00000 0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 0.00000 2.08060 A65 2.09493 0.00000 -0.00000 0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 -0.00000 0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 -0.00000 0.00000 2.13569 A68 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 0.00000 2.08965 A70 2.08927 -0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 -0.00000 0.00000 2.07003 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.438343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092288 6.695092 2 9 0 -1.721944 11.017709 3.033573 3 9 0 2.311679 9.208279 -0.085587 4 8 0 1.182234 8.320713 4.471588 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355798 11.068388 5.374954 7 7 0 2.181686 13.006233 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565060 4.010547 12.040686 10 6 0 2.971518 12.130623 4.894055 11 6 0 0.999567 12.431911 4.301578 12 6 0 0.044969 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310138 4.388830 15 6 0 -1.247081 7.079949 3.480819 16 6 0 -1.420929 7.886515 5.817136 17 6 0 -2.169443 7.369964 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814063 4.523580 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192551 6.308617 10.084390 22 6 0 0.700496 5.696717 10.942111 23 6 0 1.887082 5.154650 10.438774 24 6 0 2.164375 5.234362 9.071831 25 6 0 1.261869 5.845936 8.221757 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217017 9.191706 1.985633 28 6 0 1.306609 9.651812 0.684946 29 6 0 0.400635 10.547858 0.149012 30 6 0 -0.631536 11.001407 0.958249 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028142 12.282159 5.038547 33 1 0 0.071167 12.800429 3.897915 34 1 0 1.026355 7.880752 5.322889 35 1 0 -2.084114 8.960745 4.117924 36 1 0 -2.727434 7.222457 8.973521 37 1 0 -1.096397 6.741451 10.489469 38 1 0 0.491441 5.641169 12.000465 39 1 0 3.081890 4.815667 8.684648 40 1 0 1.469398 5.902967 7.163665 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507747 10.883006 -0.871663 43 1 0 -1.364382 11.708315 0.598532 44 1 0 -0.909878 10.827894 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389458 6.452571 3.715211 47 1 0 -2.156669 6.498619 3.621126 48 1 0 -1.184051 7.378480 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832632 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378416 3.427799 5.617152 3.005363 0.000000 6 N 6.183121 4.702405 5.768835 3.121384 1.348293 7 N 7.488901 4.539809 5.745835 4.797317 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514978 9 N 9.329650 12.576995 13.252693 9.030317 10.427699 10 C 7.350860 5.169967 5.811395 4.230299 2.075077 11 C 6.306626 3.318799 5.600059 4.118765 1.344191 12 C 3.965639 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753789 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200381 7.107852 2.962344 4.296552 17 C 1.712920 6.230965 9.481424 5.005265 5.942901 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465306 12.342622 8.000895 9.421258 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615602 10.867734 6.118996 7.231781 22 C 6.061743 9.834944 11.684909 6.998934 8.170413 23 C 6.750406 10.111258 11.286025 6.791765 8.238102 24 C 6.282665 9.220148 9.983587 5.626046 7.374867 25 C 4.970313 7.909971 9.023271 4.493844 6.325268 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776970 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264888 6.219505 6.217052 4.910569 3.113062 33 H 6.230806 2.672157 5.813065 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120248 10.554790 6.062926 6.844377 37 H 4.413351 8.617893 11.381214 6.625792 7.456208 38 H 6.757349 10.686973 12.732250 8.021292 9.016851 39 H 7.105370 9.668340 9.838968 5.800337 7.709955 40 H 4.910262 7.307729 8.011628 3.629770 5.812774 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699619 2.319879 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706826 2.576926 2.053897 46 H 4.227864 4.804231 5.416285 2.555832 5.204301 47 H 3.541563 4.577814 6.406880 3.897638 5.934004 48 H 4.647244 3.726994 4.682562 3.260518 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783017 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833386 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210064 4.413990 2.959539 9.974461 4.227990 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288306 6.730759 16 C 4.958175 6.459733 1.300751 8.866554 6.177226 17 C 6.433840 8.090430 2.300817 7.744263 7.690928 18 C 5.710566 7.604184 1.376174 6.844784 7.016962 19 C 8.855298 11.078853 6.466605 1.158954 9.960680 20 C 6.186065 8.270713 2.455428 5.378699 7.481503 21 C 7.164377 9.210768 3.726576 4.819529 8.417046 22 C 7.911264 10.037670 4.865503 3.500823 9.117656 23 C 7.799632 10.017809 5.071412 2.586639 8.976865 24 C 6.909370 9.159853 4.230097 3.503390 8.103314 25 C 6.047725 8.252109 2.851317 4.822609 7.313945 26 C 3.657749 4.167875 4.416633 11.330325 4.285458 27 C 4.038100 4.526793 5.178830 11.552567 4.491595 28 C 5.010355 4.954129 6.520974 12.879336 5.160719 29 C 5.603934 5.081532 7.184860 13.934200 5.624057 30 C 5.332535 4.753864 6.661157 13.758777 5.454145 31 C 4.410860 4.285669 5.338138 12.518359 4.806619 32 H 2.093596 2.144069 6.857736 10.847302 1.077169 33 H 3.225082 2.145468 6.092307 12.480947 3.138945 34 H 3.454150 5.367748 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319845 8.950345 3.339854 7.701905 8.556296 37 H 7.536465 9.447135 4.069762 5.620790 8.769251 38 H 8.765154 10.843116 5.823338 3.479608 9.938051 39 H 7.111808 9.369758 4.865100 3.484919 8.239500 40 H 5.537758 7.720419 2.495065 5.635458 6.796410 41 H 3.975170 4.881314 4.934005 10.780678 4.541432 42 H 6.516892 5.768605 8.253555 14.943447 6.392982 43 H 6.087975 5.234865 7.413552 14.645064 6.117997 44 H 3.279277 3.905402 3.766908 10.645118 4.105479 45 H 2.600897 4.193050 2.688219 8.939085 3.801599 46 H 5.621116 7.058344 2.928423 9.534947 6.702694 47 H 6.657406 7.844355 3.442936 10.479392 7.722572 48 H 5.897775 6.796855 4.135519 11.231571 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059164 4.642823 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243119 3.657464 4.328556 19 C 10.729662 8.843143 8.893758 8.885360 9.193360 20 C 7.539971 5.241857 5.256239 4.914149 5.440379 21 C 8.506280 6.291221 6.504419 6.129368 6.731578 22 C 9.463031 7.367343 7.566667 7.320517 7.834364 23 C 9.560931 7.552861 7.595341 7.511086 7.870381 24 C 8.713025 6.706149 6.560952 6.562506 6.804677 25 C 7.668878 5.507038 5.307297 5.204429 5.504009 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682256 4.707018 5.885205 34 H 4.664424 2.621647 1.920090 2.500077 3.033647 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928178 5.584992 5.825539 4.937371 5.690477 37 H 8.663972 6.453014 6.799788 6.301029 7.018438 38 H 10.278387 8.231768 8.528934 8.252393 8.813451 39 H 9.030756 7.162997 6.898057 7.032284 7.137702 40 H 7.144186 5.016979 4.583676 4.572018 4.725240 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909124 8.511750 12.921321 9.526841 30 C 5.825331 8.127929 7.909870 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439565 7.717104 32 H 7.044164 8.467654 7.696365 10.057633 7.993659 33 H 5.482363 7.202616 7.028131 11.452173 8.019004 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596153 2.931926 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158580 5.872348 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939754 42 H 7.578837 9.968890 9.583965 13.944744 10.595664 43 H 6.468630 8.673094 8.597228 13.567629 9.808978 44 H 3.048892 4.665110 4.601951 9.545442 5.747021 45 H 2.623882 3.921974 3.447469 7.860575 4.309533 46 H 2.745581 4.788898 4.146487 8.476582 5.019928 47 H 2.700005 4.528842 4.396401 9.376467 5.559556 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012775 9.055341 9.014340 7.910061 6.698292 27 C 8.711426 9.628096 9.391613 8.171429 7.077107 28 C 10.088309 11.009976 10.756327 9.517849 8.443353 29 C 10.818261 11.836995 11.712191 10.533789 9.381845 30 C 10.271389 11.383828 11.419648 10.339542 9.106175 31 C 8.914025 10.045517 10.136031 9.105270 7.844615 32 H 8.885831 9.449515 9.194997 8.331413 7.694807 33 H 8.971380 10.023945 10.224399 9.401930 8.275166 34 H 5.160352 6.037536 5.860441 4.727899 3.549561 35 H 6.797831 8.060859 8.379135 7.515103 6.143215 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296121 9.100731 8.731259 7.454506 6.457850 42 H 11.893299 12.903487 12.753141 11.555287 10.422623 43 H 10.977769 12.140537 12.261847 11.232140 9.968864 44 H 6.694145 7.868468 8.214042 7.466076 6.219103 45 H 5.285878 6.338295 6.570764 5.815825 4.650896 46 H 6.373847 7.347611 7.216199 6.058008 4.837752 47 H 6.757783 7.899573 8.039807 7.069649 5.768726 48 H 7.786300 8.873263 8.855656 7.735906 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174322 5.768822 6.330416 6.324694 33 H 3.350752 4.241777 4.665113 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262398 9.532877 9.935546 9.105924 37 H 8.310931 9.147178 10.505870 11.120022 10.450239 38 H 10.030586 10.650334 12.032901 12.827345 12.325736 39 H 8.136485 8.216099 9.514996 10.625640 10.571195 40 H 5.880837 6.139341 7.486930 8.480720 8.301518 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771049 0.000000 33 H 2.903758 4.150578 0.000000 34 H 4.417716 5.335163 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756714 9.312487 8.044111 5.277443 5.197338 37 H 9.075174 9.309828 9.029010 5.700670 6.818903 38 H 10.973174 10.250819 10.820487 7.063419 8.932385 39 H 9.408828 8.362891 9.784360 4.992133 8.045137 40 H 7.096849 7.194261 7.758554 2.737951 5.590526 41 H 3.357738 5.078009 4.935930 3.150639 4.414765 42 H 3.376615 7.020071 5.159069 6.903257 5.942122 43 H 2.128750 7.008733 3.760244 6.533407 4.522530 44 H 2.962871 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252348 46 H 4.351815 7.433069 6.367171 2.574656 3.053682 47 H 4.501207 8.585470 6.689744 3.864961 2.512794 48 H 3.200028 7.614893 5.754170 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757103 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843696 10.146962 7.394878 5.468624 42 H 10.990617 12.198405 13.898518 11.608699 9.502213 43 H 9.597983 11.071232 13.048310 11.517951 9.210501 44 H 5.527606 6.688012 8.668002 8.014686 5.811904 45 H 4.821173 5.458691 7.180102 6.351094 4.310327 46 H 5.805917 6.817168 8.371367 6.278934 3.955912 47 H 5.431192 6.953940 8.829554 7.477572 5.104188 48 H 6.719103 8.079160 9.864363 7.988280 5.618657 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676183329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277897085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000032 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2541 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000229 0.000001415 -0.000000141 2 9 0.000001339 0.000001691 0.000000610 3 9 0.000000370 0.000000340 0.000000171 4 8 -0.000000103 -0.000000199 -0.000000059 5 7 0.000001474 -0.000000199 0.000000637 6 7 0.000001418 -0.000001083 0.000000658 7 7 0.000002257 -0.000000665 0.000001097 8 7 -0.000000627 0.000000133 -0.000000217 9 7 -0.000002377 -0.000003371 -0.000001098 10 6 0.000001920 -0.000001319 0.000000945 11 6 0.000002075 -0.000000010 0.000000965 12 6 0.000000911 0.000000177 0.000000448 13 6 0.000000337 0.000000445 0.000000153 14 6 -0.000000112 0.000001105 -0.000000046 15 6 -0.000000764 0.000001327 -0.000000371 16 6 -0.000000403 0.000000879 -0.000000206 17 6 -0.000000531 0.000000655 -0.000000310 18 6 -0.000000777 0.000000030 -0.000000309 19 6 -0.000002099 -0.000002799 -0.000000963 20 6 -0.000001163 -0.000000650 -0.000000575 21 6 -0.000001175 -0.000000856 -0.000000621 22 6 -0.000001546 -0.000001532 -0.000000682 23 6 -0.000001805 -0.000002051 -0.000000890 24 6 -0.000001758 -0.000001869 -0.000000880 25 6 -0.000001457 -0.000001182 -0.000000620 26 6 0.000000624 0.000000730 0.000000251 27 6 0.000000358 0.000000402 0.000000165 28 6 0.000000618 0.000000652 0.000000321 29 6 0.000001086 0.000001294 0.000000491 30 6 0.000001307 0.000001647 0.000000616 31 6 0.000001036 0.000001371 0.000000533 32 1 0.000002010 -0.000001848 0.000000943 33 1 0.000002304 0.000000514 0.000001088 34 1 -0.000000344 -0.000000333 -0.000000154 35 1 0.000000235 0.000001620 0.000000105 36 1 -0.000000700 0.000000748 -0.000000328 37 1 -0.000000943 -0.000000489 -0.000000438 38 1 -0.000001528 -0.000001708 -0.000000701 39 1 -0.000001975 -0.000002274 -0.000000916 40 1 -0.000001391 -0.000001041 -0.000000652 41 1 -0.000000021 -0.000000072 -0.000000010 42 1 0.000001261 0.000001494 0.000000580 43 1 0.000001694 0.000002115 0.000000792 44 1 0.000001222 0.000000726 0.000000572 45 1 0.000000740 -0.000000120 0.000000357 46 1 -0.000001091 0.000000818 -0.000000516 47 1 -0.000001070 0.000001781 -0.000000508 48 1 -0.000000602 0.000001561 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000023 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= 1.59D-11 DEPred=-2.44D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.06100267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.041044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092290 6.695090 2 9 0 -1.721946 11.017703 3.033575 3 9 0 2.311688 9.208294 -0.085584 4 8 0 1.182238 8.320712 4.471588 5 7 0 1.081372 11.279532 4.988730 6 7 0 2.355793 11.068392 5.374948 7 7 0 2.181666 13.006243 4.224091 8 7 0 -0.474761 7.323545 6.509805 9 7 0 3.565053 4.010541 12.040689 10 6 0 2.971506 12.130633 4.894052 11 6 0 0.999550 12.431916 4.301587 12 6 0 0.044967 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247071 7.079942 3.480815 16 6 0 -1.420926 7.886509 5.817132 17 6 0 -2.169439 7.369968 8.065335 18 6 0 -0.874234 7.027264 7.792963 19 6 0 2.814058 4.523575 11.322374 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192533 6.308653 10.084394 22 6 0 0.700513 5.696752 10.942116 23 6 0 1.887079 5.154646 10.438775 24 6 0 2.164355 5.234322 9.071826 25 6 0 1.261851 5.845897 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985634 28 6 0 1.306616 9.651821 0.684949 29 6 0 0.400640 10.547866 0.149015 30 6 0 -0.631534 11.001410 0.958252 31 6 0 -0.717789 10.539230 2.255863 32 1 0 4.028130 12.282173 5.038540 33 1 0 0.071146 12.800432 3.897931 34 1 0 1.026359 7.880749 5.322887 35 1 0 -2.084111 8.960736 4.117918 36 1 0 -2.727429 7.222462 8.973521 37 1 0 -1.096362 6.741519 10.489476 38 1 0 0.491472 5.641234 12.000474 39 1 0 3.081854 4.815596 8.684640 40 1 0 1.469366 5.902900 7.163654 41 1 0 1.944196 8.496030 2.372372 42 1 0 0.507752 10.883017 -0.871659 43 1 0 -1.364382 11.708317 0.598536 44 1 0 -0.909883 10.827884 5.198377 45 1 0 0.190829 9.913824 6.237838 46 1 0 -0.389449 6.452565 3.715211 47 1 0 -2.156659 6.498611 3.621119 48 1 0 -1.184037 7.378474 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778208 0.000000 5 N 5.378406 3.427795 5.617149 3.005366 0.000000 6 N 6.183115 4.702399 5.768823 3.121384 1.348293 7 N 7.488888 4.539803 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403765 2.809683 4.514981 9 N 9.329649 12.576994 13.252700 9.030320 10.427705 10 C 7.350851 5.169960 5.811386 4.230302 2.075077 11 C 6.306610 3.318794 5.600064 4.118771 1.344191 12 C 3.965628 2.910616 5.887940 2.415636 1.440378 13 C 3.993355 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753794 3.991427 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230957 9.481425 5.005264 5.942891 18 C 2.538949 6.268492 8.773739 4.115047 5.456179 19 C 8.173506 11.465305 12.342628 8.000897 9.421263 20 C 3.976221 7.543754 9.507664 4.791884 6.230382 21 C 4.690739 8.615585 10.867727 6.118984 7.231754 22 C 6.061743 9.834930 11.684904 6.998926 8.170391 23 C 6.750405 10.111255 11.286030 6.791767 8.238105 24 C 6.282664 9.220158 9.983602 5.626060 7.374896 25 C 4.970311 7.909981 9.023286 4.493860 6.325297 26 C 5.199206 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731748 3.612035 2.345549 4.925012 4.941818 30 C 6.820814 2.344404 3.601030 4.776970 4.388183 31 C 5.519008 1.357241 4.053578 3.666246 3.354637 32 H 8.264881 6.219497 6.217038 4.910572 3.113062 33 H 6.230787 2.672156 5.813078 4.650967 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120239 10.554791 6.062924 6.844366 37 H 4.413351 8.617863 11.381198 6.625771 7.456158 38 H 6.757349 10.686951 12.732239 8.021278 9.016815 39 H 7.105368 9.668359 9.838993 5.800361 7.710003 40 H 4.910259 7.307751 8.011653 3.629804 5.812831 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252858 2.556211 4.497958 5.741225 5.043746 44 H 3.699603 2.319881 6.397018 3.345311 2.052568 45 H 3.617286 3.891602 6.706824 2.576925 2.053898 46 H 4.227868 4.804233 5.416292 2.555832 5.204303 47 H 3.541573 4.577813 6.406883 3.897638 5.934004 48 H 4.647250 3.726997 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829474 6.676387 0.000000 9 N 9.783030 11.997317 7.608336 0.000000 10 C 1.318605 1.356241 6.131518 10.833402 0.000000 11 C 2.202429 1.316531 5.757193 11.721564 2.080961 12 C 2.436013 3.585712 3.288427 9.918939 3.463417 13 C 3.210062 4.413991 2.959540 9.974462 4.227989 14 C 4.647663 5.820191 2.465137 10.012345 5.717898 15 C 5.698781 6.886925 3.135377 10.288304 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433836 8.090418 2.300817 7.744261 7.690922 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855310 11.078863 6.466605 1.158954 9.960695 20 C 6.186070 8.270713 2.455428 5.378699 7.481507 21 C 7.164354 9.210738 3.726573 4.819529 8.417021 22 C 7.911247 10.037646 4.865501 3.500823 9.117637 23 C 7.799643 10.017816 5.071411 2.586639 8.976877 24 C 6.909409 9.159890 4.230099 3.503390 8.103357 25 C 6.047765 8.252146 2.851320 4.822609 7.313987 26 C 3.657742 4.167874 4.416633 11.330327 4.285453 27 C 4.038090 4.526795 5.178832 11.552571 4.491588 28 C 5.010343 4.954128 6.520976 12.879341 5.160709 29 C 5.603922 5.081527 7.184860 13.934204 5.624045 30 C 5.332524 4.753857 6.661157 13.758779 5.454133 31 C 4.410851 4.285664 5.338138 12.518360 4.806611 32 H 2.093596 2.144069 6.857743 10.847324 1.077169 33 H 3.225082 2.145468 6.092306 12.480949 3.138945 34 H 3.454154 5.367754 1.993142 8.157962 4.693507 35 H 5.072977 5.879988 3.315347 10.917316 6.017466 36 H 7.319840 8.950331 3.339854 7.701902 8.556288 37 H 7.536418 9.447078 4.069756 5.620791 8.769200 38 H 8.765121 10.843074 5.823335 3.479608 9.938013 39 H 7.111869 9.369820 4.865103 3.484919 8.239569 40 H 5.537827 7.720485 2.495071 5.635459 6.796482 41 H 3.975163 4.881319 4.934007 10.780684 4.541428 42 H 6.516879 5.768599 8.253556 14.943451 6.392969 43 H 6.087965 5.234856 7.413552 14.645065 6.117985 44 H 3.279278 3.905401 3.766904 10.645114 4.105478 45 H 2.600899 4.193050 2.688219 8.939084 3.801601 46 H 5.621116 7.058348 2.928420 9.534944 6.702696 47 H 6.657405 7.844356 3.442936 10.479392 7.722572 48 H 5.897770 6.796856 4.135517 11.231568 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642813 4.775069 3.904006 4.685371 18 C 6.701569 4.261748 4.243117 3.657463 4.328557 19 C 10.729667 8.843143 8.893759 8.885360 9.193358 20 C 7.539968 5.241852 5.256238 4.914149 5.440379 21 C 8.506249 6.291196 6.504406 6.129364 6.731582 22 C 9.463006 7.367323 7.566656 7.320514 7.834367 23 C 9.560933 7.552859 7.595342 7.511086 7.870379 24 C 8.713054 6.706167 6.560964 6.562508 6.804671 25 C 7.668907 5.507058 5.307310 5.204432 5.504002 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083536 30 C 3.985558 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131200 3.707738 32 H 3.120547 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664429 2.621647 1.920090 2.500078 3.033646 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928162 5.584981 5.825535 4.937372 5.690483 37 H 8.663915 6.452970 6.799764 6.301022 7.018445 38 H 10.278345 8.231738 8.528917 8.252388 8.813456 39 H 9.030807 7.163029 6.898078 7.032289 7.137692 40 H 7.144243 5.017020 4.583704 4.572024 4.725226 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151549 5.412470 6.114834 6.040431 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169161 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236033 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831428 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884686 11.904877 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698404 9.050875 31 C 4.495995 6.775063 6.558800 11.439566 7.717102 32 H 7.044166 8.467650 7.696368 10.057653 7.993667 33 H 5.482358 7.202598 7.028121 11.452174 8.018997 34 H 2.496701 4.242056 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283599 9.830543 6.939756 42 H 7.578837 9.968887 9.583965 13.944747 10.595664 43 H 6.468628 8.673089 8.597225 13.567629 9.808976 44 H 3.048886 4.665095 4.601941 9.545438 5.747013 45 H 2.623882 3.921965 3.447463 7.860574 4.309528 46 H 2.745581 4.788901 4.146487 8.476579 5.019927 47 H 2.700007 4.528850 4.396404 9.376467 5.559558 48 H 3.427346 5.715000 5.377459 10.154014 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012763 9.055331 9.014340 7.910073 6.698305 27 C 8.711417 9.628089 9.391617 8.171443 7.077121 28 C 10.088300 11.009969 10.756330 9.517863 8.443368 29 C 10.818250 11.836986 11.712193 10.533802 9.381858 30 C 10.271376 11.383817 11.419649 10.339554 9.106187 31 C 8.914010 10.045505 10.136031 9.105282 7.844627 32 H 8.885808 9.449498 9.195013 8.331462 7.694855 33 H 8.971346 10.023917 10.224397 9.401954 8.275190 34 H 5.160342 6.037528 5.860442 4.727912 3.549576 35 H 6.797826 8.060855 8.379135 7.515106 6.143218 36 H 2.914582 4.237210 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296114 9.100726 8.731263 7.454521 6.457866 42 H 11.893288 12.903479 12.753144 11.555301 10.422636 43 H 10.977755 12.140525 12.261847 11.232151 9.968875 44 H 6.694117 7.868445 8.214036 7.466089 6.219117 45 H 5.285851 6.338273 6.570761 5.815843 4.650918 46 H 6.373851 7.347614 7.216196 6.057999 4.837742 47 H 6.757796 7.899583 8.039807 7.069639 5.768715 48 H 7.786303 8.873264 8.855653 7.735900 6.465819 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768808 6.330400 6.324680 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235578 8.262397 9.532876 9.935543 9.105919 37 H 8.310908 9.147159 10.505851 11.120000 10.450214 38 H 10.030569 10.650321 12.032888 12.827329 12.325718 39 H 8.136507 8.216122 9.515020 10.625663 10.571216 40 H 5.880863 6.139369 7.486957 8.480745 8.301542 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359574 3.615952 4.721691 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449043 48 H 2.664454 3.042317 3.799660 4.217375 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335168 5.210203 0.000000 35 H 2.797451 7.017050 4.408718 3.506187 0.000000 36 H 7.756709 9.312482 8.044090 5.277442 5.197339 37 H 9.075148 9.309778 9.028952 5.700651 6.818894 38 H 10.973155 10.250783 10.820444 7.063406 8.932380 39 H 9.408849 8.362969 9.784403 4.992154 8.045143 40 H 7.096874 7.194339 7.758602 2.737985 5.590533 41 H 3.357738 5.078002 4.935941 3.150640 4.414765 42 H 3.376615 7.020053 5.159078 6.903258 5.942121 43 H 2.128750 7.008718 3.760248 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252352 46 H 4.351820 7.433070 6.367177 2.574654 3.053682 47 H 4.501208 8.585470 6.689745 3.864961 2.512794 48 H 3.200031 7.614887 5.754177 3.670507 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843680 10.146951 7.394902 5.468653 42 H 10.990615 12.198383 13.898502 11.608723 9.502238 43 H 9.597977 11.071206 13.048291 11.517972 9.210524 44 H 5.527590 6.687965 8.667968 8.014712 5.811936 45 H 4.821164 5.458645 7.180069 6.351125 4.310372 46 H 5.805921 6.817176 8.371372 6.278920 3.955892 47 H 5.431201 6.953960 8.829570 7.477554 5.104164 48 H 6.719108 8.079165 9.864367 7.988271 5.618646 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187655 4.649091 4.322116 47 H 4.729278 6.819615 6.074927 4.773342 4.901184 48 H 3.322472 5.107265 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678133508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279847225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000022 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3404 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3181 2638. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000265 0.000001378 -0.000000072 2 9 0.000001297 0.000001714 0.000000630 3 9 0.000000352 0.000000337 0.000000188 4 8 -0.000000090 -0.000000200 -0.000000048 5 7 0.000001383 -0.000000445 0.000000782 6 7 0.000001221 -0.000000979 0.000000601 7 7 0.000002577 -0.000000663 0.000001165 8 7 -0.000000648 0.000000197 -0.000000437 9 7 -0.000002461 -0.000003331 -0.000001179 10 6 0.000001907 -0.000001132 0.000000828 11 6 0.000002117 -0.000000168 0.000000995 12 6 0.000001014 0.000000299 0.000000463 13 6 0.000000253 0.000000441 0.000000156 14 6 -0.000000085 0.000001118 -0.000000070 15 6 -0.000000777 0.000001330 -0.000000369 16 6 -0.000000226 0.000000813 -0.000000049 17 6 -0.000000721 0.000000723 -0.000000252 18 6 -0.000000819 0.000000110 -0.000000497 19 6 -0.000002104 -0.000002761 -0.000000979 20 6 -0.000001102 -0.000000708 -0.000000500 21 6 -0.000001176 -0.000000898 -0.000000448 22 6 -0.000001515 -0.000001581 -0.000000730 23 6 -0.000001772 -0.000002097 -0.000000784 24 6 -0.000001734 -0.000001860 -0.000000771 25 6 -0.000001383 -0.000001177 -0.000000741 26 6 0.000000569 0.000000740 0.000000312 27 6 0.000000344 0.000000395 0.000000201 28 6 0.000000607 0.000000720 0.000000185 29 6 0.000001071 0.000001278 0.000000537 30 6 0.000001334 0.000001620 0.000000632 31 6 0.000001136 0.000001347 0.000000435 32 1 0.000001965 -0.000001861 0.000000942 33 1 0.000002215 0.000000555 0.000001034 34 1 -0.000000333 -0.000000346 -0.000000170 35 1 0.000000228 0.000001605 0.000000112 36 1 -0.000000702 0.000000749 -0.000000338 37 1 -0.000000963 -0.000000520 -0.000000452 38 1 -0.000001548 -0.000001729 -0.000000734 39 1 -0.000001948 -0.000002252 -0.000000935 40 1 -0.000001385 -0.000001010 -0.000000645 41 1 0.000000009 -0.000000101 0.000000014 42 1 0.000001259 0.000001481 0.000000604 43 1 0.000001697 0.000002113 0.000000790 44 1 0.000001236 0.000000728 0.000000584 45 1 0.000000727 -0.000000130 0.000000326 46 1 -0.000001093 0.000000823 -0.000000515 47 1 -0.000001064 0.000001778 -0.000000510 48 1 -0.000000605 0.000001555 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000038 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= -1.96D-11 DEPred=-6.04D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.63004213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.482278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092291 6.695095 2 9 0 -1.721944 11.017712 3.033571 3 9 0 2.311675 9.208268 -0.085588 4 8 0 1.182232 8.320716 4.471590 5 7 0 1.081382 11.279532 4.988727 6 7 0 2.355799 11.068389 5.374959 7 7 0 2.181695 13.006228 4.224079 8 7 0 -0.474764 7.323557 6.509812 9 7 0 3.565063 4.010545 12.040682 10 6 0 2.971523 12.130620 4.894058 11 6 0 0.999575 12.431910 4.301570 12 6 0 0.044969 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252582 8.310143 4.388833 15 6 0 -1.247084 7.079952 3.480823 16 6 0 -1.420930 7.886520 5.817139 17 6 0 -2.169444 7.369966 8.065338 18 6 0 -0.874237 7.027268 7.792967 19 6 0 2.814066 4.523579 11.322369 20 6 0 0.071304 6.388394 8.713538 21 6 0 -0.192561 6.308596 10.084388 22 6 0 0.700488 5.696696 10.942107 23 6 0 1.887084 5.154650 10.438773 24 6 0 2.164386 5.234383 9.071832 25 6 0 1.261879 5.845956 8.221760 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217014 9.191703 1.985634 28 6 0 1.306606 9.651805 0.684945 29 6 0 0.400633 10.547851 0.149009 30 6 0 -0.631536 11.001404 0.958246 31 6 0 -0.717790 10.539231 2.255859 32 1 0 4.028146 12.282155 5.038555 33 1 0 0.071177 12.800427 3.897901 34 1 0 1.026353 7.880755 5.322891 35 1 0 -2.084116 8.960749 4.117928 36 1 0 -2.727436 7.222458 8.973523 37 1 0 -1.096414 6.741413 10.489467 38 1 0 0.491425 5.641132 12.000459 39 1 0 3.081908 4.815703 8.684651 40 1 0 1.469415 5.903003 7.163670 41 1 0 1.944186 8.496020 2.372374 42 1 0 0.507745 10.882996 -0.871667 43 1 0 -1.364382 11.708311 0.598528 44 1 0 -0.909877 10.827901 5.198371 45 1 0 0.190826 9.913837 6.237838 46 1 0 -0.389461 6.452575 3.715214 47 1 0 -2.156672 6.498622 3.621133 48 1 0 -1.184057 7.378482 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832637 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378420 3.427802 5.617154 3.005361 0.000000 6 N 6.183121 4.702409 5.768845 3.121384 1.348293 7 N 7.488907 4.539814 5.745835 4.797313 2.185601 8 N 2.551584 5.223647 7.403761 2.809681 4.514978 9 N 9.329651 12.576998 13.252688 9.030316 10.427699 10 C 7.350862 5.169972 5.811404 4.230297 2.075077 11 C 6.306632 3.318801 5.600056 4.118760 1.344191 12 C 3.965642 2.910617 5.887942 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753787 3.991426 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296552 17 C 1.712920 6.230970 9.481423 5.005265 5.942905 18 C 2.538949 6.268501 8.773735 4.115048 5.456186 19 C 8.173508 11.465309 12.342617 8.000893 9.421259 20 C 3.976222 7.543762 9.507658 4.791884 6.230386 21 C 4.690740 8.615614 10.867737 6.119001 7.231798 22 C 6.061744 9.834955 11.684910 6.998939 8.170427 23 C 6.750407 10.111261 11.286021 6.791764 8.238103 24 C 6.282666 9.220144 9.983577 5.626038 7.374855 25 C 4.970314 7.909966 9.023261 4.493835 6.325254 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500376 4.068644 1.341868 4.015713 4.606816 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388191 31 C 5.519017 1.357241 4.053578 3.666246 3.354644 32 H 8.264889 6.219511 6.217064 4.910568 3.113062 33 H 6.230816 2.672157 5.813056 4.650954 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415609 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120253 10.554789 6.062926 6.844381 37 H 4.413351 8.617912 11.381222 6.625803 7.456237 38 H 6.757349 10.686988 12.732254 8.021300 9.016873 39 H 7.105370 9.668331 9.838952 5.800324 7.709932 40 H 4.910263 7.307717 8.011611 3.629752 5.812745 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964110 5.901738 43 H 7.252868 2.556210 4.497958 5.741225 5.043755 44 H 3.699626 2.319879 6.397017 3.345311 2.052568 45 H 3.617294 3.891601 6.706827 2.576926 2.053897 46 H 4.227863 4.804230 5.416279 2.555832 5.204300 47 H 3.541560 4.577815 6.406878 3.897639 5.934005 48 H 4.647242 3.726993 4.682561 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676383 0.000000 9 N 9.783013 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833381 0.000000 11 C 2.202429 1.316532 5.757193 11.721560 2.080961 12 C 2.436013 3.585712 3.288429 9.918942 3.463417 13 C 3.210066 4.413989 2.959539 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886923 3.135378 10.288304 6.730760 16 C 4.958174 6.459733 1.300751 8.866554 6.177225 17 C 6.433839 8.090435 2.300817 7.744264 7.690929 18 C 5.710565 7.604186 1.376174 6.844785 7.016962 19 C 8.855294 11.078851 6.466605 1.158954 9.960675 20 C 6.186063 8.270714 2.455428 5.378699 7.481501 21 C 7.164390 9.210786 3.726577 4.819529 8.417061 22 C 7.911275 10.037686 4.865505 3.500823 9.117669 23 C 7.799629 10.017809 5.071412 2.586639 8.976861 24 C 6.909352 9.159836 4.230096 3.503390 8.103293 25 C 6.047705 8.252091 2.851315 4.822609 7.313924 26 C 3.657755 4.167875 4.416632 11.330324 4.285463 27 C 4.038107 4.526793 5.178829 11.552564 4.491600 28 C 5.010364 4.954130 6.520973 12.879332 5.160727 29 C 5.603944 5.081535 7.184859 13.934198 5.624066 30 C 5.332543 4.753868 6.661157 13.758777 5.454153 31 C 4.410866 4.285672 5.338139 12.518360 4.806625 32 H 2.093596 2.144069 6.857732 10.847294 1.077169 33 H 3.225081 2.145468 6.092309 12.480951 3.138945 34 H 3.454150 5.367744 1.993138 8.157959 4.693500 35 H 5.072979 5.879993 3.315346 10.917315 6.017470 36 H 7.319844 8.950351 3.339854 7.701908 8.556297 37 H 7.536490 9.447169 4.069766 5.620790 8.769280 38 H 8.765173 10.843142 5.823340 3.479609 9.938072 39 H 7.111778 9.369727 4.865097 3.484919 8.239466 40 H 5.537723 7.720385 2.495062 5.635458 6.796373 41 H 3.975177 4.881312 4.934002 10.780673 4.541435 42 H 6.516902 5.768609 8.253554 14.943444 6.392992 43 H 6.087983 5.234871 7.413553 14.645065 6.118006 44 H 3.279277 3.905403 3.766912 10.645123 4.105479 45 H 2.600895 4.193050 2.688220 8.939090 3.801599 46 H 5.621116 7.058340 2.928423 9.534945 6.702693 47 H 6.657407 7.844355 3.442935 10.479388 7.722573 48 H 5.897780 6.796855 4.135519 11.231569 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059172 4.642828 4.775074 3.904005 4.685364 18 C 6.701580 4.261758 4.243121 3.657464 4.328554 19 C 10.729664 8.843147 8.893759 8.885359 9.193358 20 C 7.539975 5.241861 5.256240 4.914149 5.440378 21 C 8.506300 6.291237 6.504427 6.129370 6.731574 22 C 9.463048 7.367357 7.566673 7.320518 7.834360 23 C 9.560933 7.552865 7.595342 7.511086 7.870379 24 C 8.713012 6.706142 6.560946 6.562503 6.804678 25 C 7.668864 5.507029 5.307290 5.204427 5.504010 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573074 28 C 4.572005 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083530 30 C 3.985560 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826905 3.682252 4.707017 5.885202 34 H 4.664421 2.621647 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928186 5.584996 5.825540 4.937371 5.690475 37 H 8.664005 6.453039 6.799802 6.301034 7.018433 38 H 10.278413 8.231788 8.528943 8.252396 8.813446 39 H 9.030732 7.162983 6.898046 7.032280 7.137704 40 H 7.144157 5.016958 4.583661 4.572013 4.725245 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040425 43 H 4.452461 5.044190 4.676144 5.091804 5.453723 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841493 4.207091 46 H 6.166497 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276218 6.743219 27 C 4.831427 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904869 8.754092 29 C 6.521385 8.909125 8.511750 12.921319 9.526840 30 C 5.825331 8.127931 7.909872 12.698403 9.050878 31 C 4.495997 6.775071 6.558805 11.439566 7.717106 32 H 7.044163 8.467653 7.696362 10.057625 7.993655 33 H 5.482366 7.202626 7.028138 11.452178 8.019010 34 H 2.496699 4.242056 3.231402 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821537 2.724494 2.720696 4.572129 2.154555 38 H 6.850716 5.055123 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830534 6.939751 42 H 7.578837 9.968890 9.583965 13.944741 10.595663 43 H 6.468631 8.673098 8.597230 13.567630 9.808980 44 H 3.048896 4.665118 4.601958 9.545448 5.747028 45 H 2.623881 3.921978 3.447472 7.860580 4.309538 46 H 2.745581 4.788896 4.146486 8.476580 5.019927 47 H 2.700004 4.528837 4.396397 9.376463 5.559552 48 H 3.427346 5.714994 5.377457 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012782 9.055347 9.014339 7.910054 6.698284 27 C 8.711431 9.628099 9.391611 8.171420 7.077097 28 C 10.088313 11.009979 10.756324 9.517840 8.443344 29 C 10.818267 11.837000 11.712190 10.533781 9.381837 30 C 10.271398 11.383835 11.419648 10.339536 9.106168 31 C 8.914034 10.045524 10.136033 9.105264 7.844609 32 H 8.885843 9.449525 9.194990 8.331389 7.694784 33 H 8.971401 10.023964 10.224404 9.401921 8.275155 34 H 5.160357 6.037540 5.860440 4.727892 3.549552 35 H 6.797834 8.060861 8.379135 7.515101 6.143212 36 H 2.914576 4.237208 5.264654 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296124 9.100732 8.731255 7.454496 6.457840 42 H 11.893304 12.903492 12.753139 11.555279 10.422615 43 H 10.977779 12.140545 12.261849 11.232134 9.968858 44 H 6.694163 7.868484 8.214048 7.466073 6.219098 45 H 5.285895 6.338310 6.570769 5.815819 4.650887 46 H 6.373843 7.347607 7.216197 6.058010 4.837754 47 H 6.757774 7.899564 8.039803 7.069651 5.768729 48 H 7.786298 8.873260 8.855655 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174330 5.768833 6.330428 6.324705 33 H 3.350745 4.241769 4.665104 4.385981 3.517367 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105926 37 H 8.310944 9.147188 10.505881 11.120035 10.450254 38 H 10.030595 10.650341 12.032908 12.827353 12.325747 39 H 8.136473 8.216084 9.514981 10.625626 10.571183 40 H 5.880822 6.139325 7.486915 8.480705 8.301504 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615942 4.721678 5.487563 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042316 3.799657 4.217369 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335161 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756717 9.312486 8.044123 5.277442 5.197338 37 H 9.075190 9.309855 9.029045 5.700680 6.818909 38 H 10.973186 10.250839 10.820516 7.063425 8.932389 39 H 9.408817 8.362852 9.784339 4.992122 8.045133 40 H 7.096836 7.194220 7.758529 2.737932 5.590522 41 H 3.357738 5.078015 4.935921 3.150638 4.414765 42 H 3.376615 7.020085 5.159061 6.903256 5.942123 43 H 2.128750 7.008744 3.760241 6.533407 4.522531 44 H 2.962870 5.150192 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351813 7.433068 6.367165 2.574655 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512795 48 H 3.200026 7.614897 5.754166 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278095 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843704 10.146966 7.394862 5.468607 42 H 10.990618 12.198417 13.898526 11.608685 9.502198 43 H 9.597986 11.071249 13.048323 11.517940 9.210488 44 H 5.527614 6.688040 8.668023 8.014675 5.811888 45 H 4.821177 5.458719 7.180123 6.351080 4.310306 46 H 5.805916 6.817163 8.371361 6.278937 3.955919 47 H 5.431187 6.953927 8.829542 7.477576 5.104197 48 H 6.719101 8.079157 9.864360 7.988282 5.618661 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439960 6.187647 4.649093 4.322117 47 H 4.729274 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107259 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674669173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276382955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000038 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000187 0.000001448 -0.000000152 2 9 0.000001357 0.000001674 0.000000613 3 9 0.000000405 0.000000331 0.000000152 4 8 -0.000000132 -0.000000209 -0.000000033 5 7 0.000001578 -0.000000081 0.000000566 6 7 0.000001485 -0.000001126 0.000000689 7 7 0.000002166 -0.000000690 0.000001065 8 7 -0.000000660 0.000000163 -0.000000174 9 7 -0.000002340 -0.000003371 -0.000001065 10 6 0.000001919 -0.000001405 0.000000997 11 6 0.000002001 0.000000058 0.000000977 12 6 0.000000878 0.000000091 0.000000421 13 6 0.000000420 0.000000478 0.000000133 14 6 -0.000000161 0.000001096 -0.000000041 15 6 -0.000000734 0.000001341 -0.000000346 16 6 -0.000000424 0.000000832 -0.000000294 17 6 -0.000000523 0.000000616 -0.000000330 18 6 -0.000000779 0.000000008 -0.000000256 19 6 -0.000002176 -0.000002794 -0.000001034 20 6 -0.000001158 -0.000000640 -0.000000543 21 6 -0.000001184 -0.000000860 -0.000000652 22 6 -0.000001457 -0.000001560 -0.000000688 23 6 -0.000001825 -0.000002022 -0.000000889 24 6 -0.000001761 -0.000001895 -0.000000833 25 6 -0.000001458 -0.000001183 -0.000000594 26 6 0.000000597 0.000000764 0.000000253 27 6 0.000000383 0.000000406 0.000000121 28 6 0.000000582 0.000000637 0.000000399 29 6 0.000001090 0.000001308 0.000000469 30 6 0.000001310 0.000001649 0.000000597 31 6 0.000001015 0.000001354 0.000000570 32 1 0.000002022 -0.000001841 0.000000947 33 1 0.000002323 0.000000502 0.000001100 34 1 -0.000000345 -0.000000311 -0.000000149 35 1 0.000000241 0.000001634 0.000000098 36 1 -0.000000680 0.000000743 -0.000000317 37 1 -0.000000944 -0.000000470 -0.000000447 38 1 -0.000001526 -0.000001703 -0.000000715 39 1 -0.000001997 -0.000002263 -0.000000906 40 1 -0.000001400 -0.000001039 -0.000000662 41 1 -0.000000028 -0.000000062 -0.000000030 42 1 0.000001258 0.000001496 0.000000577 43 1 0.000001693 0.000002114 0.000000796 44 1 0.000001200 0.000000716 0.000000559 45 1 0.000000748 -0.000000093 0.000000365 46 1 -0.000001106 0.000000816 -0.000000526 47 1 -0.000001083 0.000001777 -0.000000509 48 1 -0.000000603 0.000001567 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000039 Search for a local minimum. Step number 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= -5.91D-12 DEPred=-1.48D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.60020575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97417 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.351968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092288 6.695089 2 9 0 -1.721946 11.017703 3.033575 3 9 0 2.311687 9.208294 -0.085585 4 8 0 1.182237 8.320711 4.471587 5 7 0 1.081373 11.279531 4.988730 6 7 0 2.355794 11.068390 5.374948 7 7 0 2.181669 13.006241 4.224091 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565054 4.010544 12.040690 10 6 0 2.971508 12.130630 4.894053 11 6 0 0.999552 12.431915 4.301587 12 6 0 0.044968 10.310211 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247073 7.079943 3.480814 16 6 0 -1.420927 7.886509 5.817132 17 6 0 -2.169440 7.369966 8.065334 18 6 0 -0.874234 7.027264 7.792962 19 6 0 2.814059 4.523577 11.322374 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192535 6.308650 10.084393 22 6 0 0.700511 5.696750 10.942116 23 6 0 1.887080 5.154648 10.438775 24 6 0 2.164357 5.234326 9.071827 25 6 0 1.261853 5.845901 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985634 28 6 0 1.306615 9.651821 0.684948 29 6 0 0.400639 10.547866 0.149015 30 6 0 -0.631534 11.001411 0.958252 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028132 12.282170 5.038541 33 1 0 0.071149 12.800432 3.897931 34 1 0 1.026359 7.880748 5.322887 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727430 7.222460 8.973520 37 1 0 -1.096365 6.741513 10.489475 38 1 0 0.491469 5.641229 12.000474 39 1 0 3.081858 4.815604 8.684641 40 1 0 1.469369 5.902906 7.163655 41 1 0 1.944196 8.496030 2.372371 42 1 0 0.507751 10.883018 -0.871659 43 1 0 -1.364382 11.708317 0.598537 44 1 0 -0.909882 10.827884 5.198377 45 1 0 0.190830 9.913824 6.237838 46 1 0 -0.389451 6.452566 3.715209 47 1 0 -2.156661 6.498612 3.621118 48 1 0 -1.184040 7.378475 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778208 0.000000 5 N 5.378407 3.427795 5.617149 3.005366 0.000000 6 N 6.183117 4.702399 5.768824 3.121384 1.348293 7 N 7.488890 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403766 2.809683 4.514980 9 N 9.329649 12.576993 13.252701 9.030320 10.427702 10 C 7.350853 5.169961 5.811386 4.230302 2.075077 11 C 6.306612 3.318795 5.600064 4.118771 1.344191 12 C 3.965630 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753793 3.991426 5.469356 2.902186 5.033091 16 C 1.732902 4.200378 7.107854 2.962344 4.296551 17 C 1.712920 6.230958 9.481425 5.005264 5.942893 18 C 2.538949 6.268492 8.773739 4.115048 5.456179 19 C 8.173506 11.465304 12.342629 8.000897 9.421261 20 C 3.976221 7.543754 9.507664 4.791884 6.230381 21 C 4.690739 8.615586 10.867728 6.118985 7.231755 22 C 6.061743 9.834930 11.684905 6.998926 8.170391 23 C 6.750405 10.111255 11.286031 6.791767 8.238103 24 C 6.282664 9.220156 9.983602 5.626059 7.374892 25 C 4.970312 7.909980 9.023286 4.493858 6.325294 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820814 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264883 6.219498 6.217038 4.910571 3.113061 33 H 6.230789 2.672156 5.813078 4.650967 2.126861 34 H 4.165292 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120240 10.554791 6.062925 6.844367 37 H 4.413350 8.617865 11.381200 6.625773 7.456161 38 H 6.757349 10.686952 12.732241 8.021279 9.016817 39 H 7.105368 9.668357 9.838992 5.800359 7.709997 40 H 4.910260 7.307749 8.011652 3.629801 5.812825 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556211 4.497958 5.741225 5.043746 44 H 3.699605 2.319880 6.397018 3.345311 2.052568 45 H 3.617287 3.891601 6.706824 2.576925 2.053898 46 H 4.227867 4.804233 5.416292 2.555832 5.204303 47 H 3.541571 4.577813 6.406884 3.897638 5.934004 48 H 4.647249 3.726996 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676387 0.000000 9 N 9.783027 11.997314 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833399 0.000000 11 C 2.202430 1.316531 5.757193 11.721561 2.080961 12 C 2.436013 3.585712 3.288426 9.918937 3.463417 13 C 3.210062 4.413991 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135378 10.288306 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433837 8.090419 2.300817 7.744261 7.690923 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855307 11.078860 6.466605 1.158954 9.960691 20 C 6.186068 8.270712 2.455428 5.378699 7.481506 21 C 7.164355 9.210739 3.726573 4.819529 8.417022 22 C 7.911247 10.037646 4.865501 3.500823 9.117637 23 C 7.799640 10.017814 5.071412 2.586639 8.976874 24 C 6.909404 9.159885 4.230099 3.503390 8.103351 25 C 6.047760 8.252141 2.851320 4.822609 7.313982 26 C 3.657742 4.167874 4.416633 11.330327 4.285453 27 C 4.038091 4.526795 5.178832 11.552572 4.491588 28 C 5.010344 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081527 7.184861 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758779 5.454134 31 C 4.410852 4.285664 5.338138 12.518360 4.806611 32 H 2.093596 2.144069 6.857742 10.847319 1.077169 33 H 3.225082 2.145468 6.092305 12.480946 3.138945 34 H 3.454153 5.367753 1.993142 8.157961 4.693506 35 H 5.072977 5.879988 3.315347 10.917316 6.017467 36 H 7.319841 8.950332 3.339854 7.701902 8.556290 37 H 7.536422 9.447082 4.069757 5.620791 8.769203 38 H 8.765123 10.843076 5.823335 3.479608 9.938015 39 H 7.111862 9.369813 4.865103 3.484919 8.239560 40 H 5.537820 7.720478 2.495071 5.635459 6.796475 41 H 3.975163 4.881318 4.934008 10.780684 4.541428 42 H 6.516880 5.768600 8.253556 14.943452 6.392970 43 H 6.087966 5.234857 7.413551 14.645065 6.117986 44 H 3.279278 3.905401 3.766903 10.645113 4.105478 45 H 2.600899 4.193049 2.688218 8.939082 3.801600 46 H 5.621116 7.058348 2.928421 9.534946 6.702696 47 H 6.657405 7.844356 3.442937 10.479394 7.722572 48 H 5.897771 6.796856 4.135518 11.231570 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059152 4.642814 4.775069 3.904006 4.685371 18 C 6.701569 4.261748 4.243117 3.657464 4.328557 19 C 10.729664 8.843141 8.893759 8.885360 9.193360 20 C 7.539967 5.241852 5.256238 4.914149 5.440380 21 C 8.506250 6.291197 6.504407 6.129364 6.731582 22 C 9.463006 7.367323 7.566657 7.320514 7.834368 23 C 9.560931 7.552858 7.595341 7.511086 7.870381 24 C 8.713050 6.706164 6.560963 6.562508 6.804673 25 C 7.668904 5.507055 5.307309 5.204433 5.504004 26 C 3.275494 2.526999 1.516899 2.515761 3.005636 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584983 5.825536 4.937372 5.690482 37 H 8.663919 6.452973 6.799765 6.301022 7.018445 38 H 10.278347 8.231739 8.528918 8.252389 8.813457 39 H 9.030801 7.163025 6.898076 7.032289 7.137695 40 H 7.144237 5.017015 4.583702 4.572024 4.725229 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884686 11.904878 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909868 12.698404 9.050876 31 C 4.495995 6.775063 6.558800 11.439566 7.717102 32 H 7.044166 8.467651 7.696368 10.057649 7.993665 33 H 5.482359 7.202600 7.028121 11.452172 8.018996 34 H 2.496701 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667327 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283600 9.830544 6.939757 42 H 7.578838 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673089 8.597225 13.567629 9.808976 44 H 3.048887 4.665096 4.601941 9.545437 5.747013 45 H 2.623882 3.921967 3.447463 7.860572 4.309528 46 H 2.745581 4.788901 4.146488 8.476581 5.019929 47 H 2.700007 4.528849 4.396405 9.376469 5.559559 48 H 3.427346 5.714999 5.377459 10.154015 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910072 6.698304 27 C 8.711418 9.628090 9.391617 8.171443 7.077120 28 C 10.088301 11.009970 10.756331 9.517863 8.443367 29 C 10.818251 11.836987 11.712193 10.533802 9.381858 30 C 10.271377 11.383818 11.419648 10.339553 9.106186 31 C 8.914011 10.045505 10.136031 9.105281 7.844626 32 H 8.885809 9.449498 9.195010 8.331456 7.694849 33 H 8.971347 10.023918 10.224395 9.401950 8.275186 34 H 5.160343 6.037529 5.860442 4.727911 3.549575 35 H 6.797826 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731264 7.454521 6.457866 42 H 11.893289 12.903480 12.753144 11.555300 10.422636 43 H 10.977755 12.140525 12.261847 11.232150 9.968874 44 H 6.694118 7.868446 8.214035 7.466087 6.219115 45 H 5.285852 6.338273 6.570760 5.815840 4.650914 46 H 6.373852 7.347615 7.216198 6.058002 4.837745 47 H 6.757796 7.899584 8.039809 7.069642 5.768718 48 H 7.786303 8.873265 8.855655 7.735903 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324681 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262397 9.532877 9.935544 9.105920 37 H 8.310909 9.147160 10.505853 11.120002 10.450215 38 H 10.030571 10.650323 12.032889 12.827331 12.325719 39 H 8.136506 8.216121 9.515019 10.625662 10.571215 40 H 5.880861 6.139367 7.486955 8.480744 8.301540 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335167 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756709 9.312483 8.044092 5.277443 5.197338 37 H 9.075149 9.309781 9.028955 5.700653 6.818894 38 H 10.973156 10.250785 10.820446 7.063407 8.932380 39 H 9.408848 8.362960 9.784398 4.992152 8.045143 40 H 7.096872 7.194330 7.758597 2.737982 5.590533 41 H 3.357738 5.078002 4.935941 3.150641 4.414765 42 H 3.376615 7.020054 5.159078 6.903258 5.942121 43 H 2.128750 7.008719 3.760248 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252352 46 H 4.351819 7.433070 6.367177 2.574655 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512794 48 H 3.200030 7.614888 5.754177 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843682 10.146953 7.394901 5.468652 42 H 10.990615 12.198385 13.898504 11.608721 9.502236 43 H 9.597977 11.071207 13.048292 11.517970 9.210523 44 H 5.527592 6.687968 8.667970 8.014708 5.811933 45 H 4.821165 5.458648 7.180071 6.351121 4.310366 46 H 5.805921 6.817176 8.371374 6.278924 3.955897 47 H 5.431200 6.953959 8.829570 7.477558 5.104168 48 H 6.719108 8.079165 9.864368 7.988274 5.618649 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074927 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677933037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279646762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000039 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1102 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 0.000001366 -0.000000061 2 9 0.000001289 0.000001716 0.000000631 3 9 0.000000341 0.000000340 0.000000195 4 8 -0.000000084 -0.000000200 -0.000000066 5 7 0.000001346 -0.000000511 0.000000840 6 7 0.000001171 -0.000000957 0.000000566 7 7 0.000002647 -0.000000638 0.000001193 8 7 -0.000000622 0.000000185 -0.000000456 9 7 -0.000002473 -0.000003331 -0.000001191 10 6 0.000001906 -0.000001087 0.000000800 11 6 0.000002137 -0.000000225 0.000000979 12 6 0.000001027 0.000000344 0.000000471 13 6 0.000000234 0.000000426 0.000000177 14 6 -0.000000068 0.000001117 -0.000000075 15 6 -0.000000785 0.000001330 -0.000000376 16 6 -0.000000208 0.000000835 -0.000000006 17 6 -0.000000743 0.000000745 -0.000000244 18 6 -0.000000809 0.000000120 -0.000000532 19 6 -0.000002077 -0.000002765 -0.000000954 20 6 -0.000001107 -0.000000716 -0.000000509 21 6 -0.000001187 -0.000000893 -0.000000435 22 6 -0.000001545 -0.000001574 -0.000000728 23 6 -0.000001757 -0.000002112 -0.000000771 24 6 -0.000001730 -0.000001847 -0.000000790 25 6 -0.000001380 -0.000001174 -0.000000763 26 6 0.000000574 0.000000725 0.000000313 27 6 0.000000334 0.000000392 0.000000217 28 6 0.000000622 0.000000724 0.000000160 29 6 0.000001070 0.000001274 0.000000543 30 6 0.000001332 0.000001619 0.000000638 31 6 0.000001144 0.000001356 0.000000429 32 1 0.000001957 -0.000001863 0.000000939 33 1 0.000002199 0.000000564 0.000001023 34 1 -0.000000338 -0.000000351 -0.000000175 35 1 0.000000227 0.000001601 0.000000112 36 1 -0.000000709 0.000000746 -0.000000339 37 1 -0.000000961 -0.000000525 -0.000000452 38 1 -0.000001552 -0.000001731 -0.000000727 39 1 -0.000001939 -0.000002255 -0.000000940 40 1 -0.000001384 -0.000001008 -0.000000642 41 1 0.000000012 -0.000000105 0.000000021 42 1 0.000001261 0.000001481 0.000000603 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001242 0.000000735 0.000000588 45 1 0.000000720 -0.000000142 0.000000324 46 1 -0.000001086 0.000000823 -0.000000511 47 1 -0.000001058 0.000001781 -0.000000509 48 1 -0.000000602 0.000001551 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001114 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 0.000000048 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= 5.59D-11 DEPred=-1.35D-11 R=-4.14D+00 Trust test=-4.14D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.88815661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.048084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092291 6.695097 2 9 0 -1.721944 11.017714 3.033570 3 9 0 2.311672 9.208263 -0.085588 4 8 0 1.182231 8.320717 4.471591 5 7 0 1.081385 11.279532 4.988726 6 7 0 2.355800 11.068388 5.374962 7 7 0 2.181702 13.006225 4.224077 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565065 4.010546 12.040681 10 6 0 2.971527 12.130617 4.894060 11 6 0 0.999581 12.431908 4.301566 12 6 0 0.044969 10.310224 5.235652 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252584 8.310145 4.388835 15 6 0 -1.247087 7.079954 3.480825 16 6 0 -1.420930 7.886523 5.817141 17 6 0 -2.169445 7.369965 8.065339 18 6 0 -0.874237 7.027268 7.792968 19 6 0 2.814067 4.523580 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192567 6.308584 10.084387 22 6 0 0.700482 5.696684 10.942105 23 6 0 1.887085 5.154650 10.438772 24 6 0 2.164392 5.234396 9.071834 25 6 0 1.261885 5.845969 8.221762 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217012 9.191701 1.985633 28 6 0 1.306604 9.651801 0.684945 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631537 11.001402 0.958244 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028150 12.282151 5.038558 33 1 0 0.071185 12.800426 3.897894 34 1 0 1.026351 7.880756 5.322892 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727437 7.222457 8.973524 37 1 0 -1.096426 6.741390 10.489465 38 1 0 0.491415 5.641109 12.000456 39 1 0 3.081920 4.815726 8.684653 40 1 0 1.469425 5.903026 7.163673 41 1 0 1.944183 8.496018 2.372374 42 1 0 0.507743 10.882991 -0.871668 43 1 0 -1.364383 11.708310 0.598526 44 1 0 -0.909876 10.827905 5.198369 45 1 0 0.190825 9.913839 6.237837 46 1 0 -0.389464 6.452577 3.715215 47 1 0 -2.156675 6.498625 3.621136 48 1 0 -1.184061 7.378484 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378423 3.427803 5.617155 3.005360 0.000000 6 N 6.183122 4.702412 5.768849 3.121384 1.348293 7 N 7.488911 4.539817 5.745835 4.797311 2.185601 8 N 2.551584 5.223648 7.403760 2.809681 4.514978 9 N 9.329652 12.576999 13.252685 9.030315 10.427698 10 C 7.350864 5.169976 5.811407 4.230296 2.075077 11 C 6.306637 3.318803 5.600053 4.118757 1.344191 12 C 3.965645 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753785 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230973 9.481422 5.005266 5.942908 18 C 2.538949 6.268503 8.773734 4.115048 5.456187 19 C 8.173508 11.465310 12.342614 8.000893 9.421258 20 C 3.976222 7.543764 9.507657 4.791884 6.230387 21 C 4.690740 8.615620 10.867739 6.119005 7.231807 22 C 6.061744 9.834960 11.684911 6.998942 8.170435 23 C 6.750408 10.111262 11.286019 6.791763 8.238103 24 C 6.282666 9.220141 9.983571 5.626033 7.374846 25 C 4.970314 7.909963 9.023256 4.493829 6.325244 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820823 2.344404 3.601030 4.776969 4.388193 31 C 5.519019 1.357241 4.053578 3.666246 3.354645 32 H 8.264890 6.219514 6.217070 4.910567 3.113062 33 H 6.230822 2.672158 5.813050 4.650951 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444969 7.120256 10.554788 6.062926 6.844384 37 H 4.413351 8.617922 11.381228 6.625810 7.456254 38 H 6.757349 10.686996 12.732258 8.021305 9.016886 39 H 7.105371 9.668324 9.838943 5.800316 7.709916 40 H 4.910264 7.307710 8.011602 3.629740 5.812727 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901740 43 H 7.252870 2.556210 4.497958 5.741225 5.043757 44 H 3.699631 2.319878 6.397016 3.345311 2.052568 45 H 3.617296 3.891600 6.706828 2.576927 2.053897 46 H 4.227861 4.804229 5.416276 2.555832 5.204299 47 H 3.541557 4.577815 6.406877 3.897639 5.934005 48 H 4.647241 3.726992 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783009 11.997301 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833376 0.000000 11 C 2.202429 1.316532 5.757193 11.721559 2.080961 12 C 2.436013 3.585712 3.288430 9.918943 3.463417 13 C 3.210067 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288304 6.730760 16 C 4.958173 6.459734 1.300751 8.866554 6.177224 17 C 6.433840 8.090438 2.300817 7.744265 7.690931 18 C 5.710564 7.604188 1.376174 6.844785 7.016961 19 C 8.855290 11.078849 6.466605 1.158954 9.960671 20 C 6.186061 8.270715 2.455428 5.378700 7.481500 21 C 7.164397 9.210797 3.726578 4.819529 8.417070 22 C 7.911281 10.037694 4.865505 3.500823 9.117675 23 C 7.799626 10.017807 5.071412 2.586639 8.976858 24 C 6.909339 9.159824 4.230095 3.503390 8.103279 25 C 6.047692 8.252079 2.851314 4.822609 7.313910 26 C 3.657758 4.167875 4.416632 11.330324 4.285465 27 C 4.038111 4.526792 5.178828 11.552562 4.491603 28 C 5.010369 4.954131 6.520972 12.879330 5.160731 29 C 5.603949 5.081537 7.184858 13.934196 5.624072 30 C 5.332548 4.753871 6.661157 13.758777 5.454158 31 C 4.410870 4.285674 5.338139 12.518360 4.806629 32 H 2.093596 2.144069 6.857729 10.847287 1.077169 33 H 3.225081 2.145468 6.092310 12.480952 3.138945 34 H 3.454149 5.367742 1.993138 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319845 8.950355 3.339854 7.701909 8.556299 37 H 7.536506 9.447188 4.069768 5.620789 8.769298 38 H 8.765184 10.843157 5.823341 3.479609 9.938085 39 H 7.111757 9.369707 4.865096 3.484920 8.239443 40 H 5.537699 7.720363 2.495059 5.635458 6.796348 41 H 3.975180 4.881310 4.934001 10.780671 4.541437 42 H 6.516907 5.768612 8.253553 14.943443 6.392998 43 H 6.087988 5.234875 7.413553 14.645065 6.118011 44 H 3.279276 3.905404 3.766914 10.645126 4.105479 45 H 2.600895 4.193050 2.688220 8.939092 3.801598 46 H 5.621116 7.058338 2.928424 9.534945 6.702692 47 H 6.657407 7.844355 3.442934 10.479388 7.722573 48 H 5.897782 6.796855 4.135520 11.231570 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059176 4.642831 4.775075 3.904005 4.685363 18 C 6.701583 4.261760 4.243121 3.657464 4.328553 19 C 10.729663 8.843148 8.893759 8.885359 9.193358 20 C 7.539977 5.241863 5.256241 4.914149 5.440377 21 C 8.506311 6.291246 6.504432 6.129372 6.731572 22 C 9.463058 7.367364 7.566677 7.320519 7.834358 23 C 9.560933 7.552866 7.595342 7.511086 7.870379 24 C 8.713003 6.706137 6.560943 6.562502 6.804679 25 C 7.668854 5.507023 5.307285 5.204426 5.504012 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556884 3.573074 28 C 4.572003 4.768038 3.792937 4.697689 4.577410 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885200 34 H 4.664419 2.621648 1.920090 2.500076 3.033647 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585000 5.825541 4.937371 5.690473 37 H 8.664025 6.453054 6.799810 6.301037 7.018430 38 H 10.278428 8.231799 8.528949 8.252397 8.813443 39 H 9.030715 7.162973 6.898039 7.032278 7.137707 40 H 7.144138 5.016945 4.583651 4.572011 4.725249 41 H 4.483892 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166495 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698403 9.050879 31 C 4.495998 6.775073 6.558806 11.439566 7.717107 32 H 7.044162 8.467653 7.696361 10.057619 7.993652 33 H 5.482368 7.202633 7.028141 11.452179 8.019013 34 H 2.496698 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724493 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283595 9.830532 6.939749 42 H 7.578837 9.968891 9.583965 13.944740 10.595663 43 H 6.468632 8.673100 8.597231 13.567630 9.808981 44 H 3.048899 4.665123 4.601962 9.545451 5.747032 45 H 2.623881 3.921980 3.447475 7.860582 4.309541 46 H 2.745581 4.788895 4.146486 8.476580 5.019927 47 H 2.700003 4.528834 4.396395 9.376463 5.559550 48 H 3.427346 5.714992 5.377457 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055350 9.014339 7.910050 6.698280 27 C 8.711434 9.628101 9.391610 8.171415 7.077092 28 C 10.088316 11.009981 10.756323 9.517835 8.443339 29 C 10.818271 11.837003 11.712189 10.533776 9.381832 30 C 10.271403 11.383839 11.419649 10.339532 9.106164 31 C 8.914039 10.045528 10.136033 9.105261 7.844605 32 H 8.885851 9.449530 9.194985 8.331372 7.694768 33 H 8.971414 10.023975 10.224405 9.401914 8.275148 34 H 5.160361 6.037543 5.860439 4.727888 3.549547 35 H 6.797835 8.060863 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731253 7.454491 6.457835 42 H 11.893308 12.903495 12.753139 11.555274 10.422610 43 H 10.977784 12.140550 12.261849 11.232131 9.968854 44 H 6.694174 7.868493 8.214051 7.466070 6.219094 45 H 5.285906 6.338319 6.570771 5.815814 4.650881 46 H 6.373841 7.347605 7.216198 6.058012 4.837757 47 H 6.757769 7.899560 8.039802 7.069653 5.768732 48 H 7.786296 8.873259 8.855655 7.735908 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174630 5.174334 5.768839 6.330435 6.324711 33 H 3.350742 4.241764 4.665099 4.385977 3.517364 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262397 9.532877 9.935548 9.105928 37 H 8.310952 9.147195 10.505887 11.120042 10.450263 38 H 10.030601 10.650345 12.032912 12.827359 12.325753 39 H 8.136466 8.216076 9.514973 10.625618 10.571175 40 H 5.880812 6.139315 7.486905 8.480697 8.301496 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359566 3.615940 4.721676 5.487561 5.324594 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771061 0.000000 33 H 2.903750 4.150578 0.000000 34 H 4.417716 5.335159 5.210193 0.000000 35 H 2.797454 7.017055 4.408723 3.506186 0.000000 36 H 7.756719 9.312487 8.044131 5.277443 5.197338 37 H 9.075199 9.309871 9.029066 5.700686 6.818912 38 H 10.973192 10.250851 10.820532 7.063430 8.932391 39 H 9.408810 8.362826 9.784325 4.992115 8.045131 40 H 7.096827 7.194194 7.758513 2.737920 5.590519 41 H 3.357738 5.078018 4.935916 3.150637 4.414765 42 H 3.376615 7.020092 5.159057 6.903256 5.942123 43 H 2.128750 7.008751 3.760239 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666073 3.717799 2.380894 3.252345 46 H 4.351811 7.433067 6.367163 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200025 7.614899 5.754163 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294793 4.942074 4.287950 0.000000 40 H 4.757111 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843709 10.146970 7.394854 5.468597 42 H 10.990619 12.198425 13.898531 11.608677 9.502189 43 H 9.597988 11.071258 13.048330 11.517932 9.210480 44 H 5.527619 6.688057 8.668036 8.014668 5.811878 45 H 4.821179 5.458735 7.180136 6.351070 4.310292 46 H 5.805915 6.817160 8.371358 6.278941 3.955924 47 H 5.431184 6.953920 8.829536 7.477581 5.104205 48 H 6.719099 8.079156 9.864358 7.988284 5.618664 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187645 4.649093 4.322117 47 H 4.729273 6.819610 6.074925 4.773346 4.901181 48 H 3.322474 5.107257 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674005746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275719539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000047 -0.000008 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3081 781. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000171 0.000001453 -0.000000168 2 9 0.000001365 0.000001674 0.000000607 3 9 0.000000410 0.000000331 0.000000147 4 8 -0.000000137 -0.000000204 -0.000000023 5 7 0.000001622 -0.000000025 0.000000510 6 7 0.000001532 -0.000001149 0.000000724 7 7 0.000002091 -0.000000712 0.000001031 8 7 -0.000000665 0.000000157 -0.000000135 9 7 -0.000002318 -0.000003380 -0.000001042 10 6 0.000001918 -0.000001447 0.000001023 11 6 0.000001977 0.000000120 0.000000997 12 6 0.000000861 0.000000054 0.000000410 13 6 0.000000439 0.000000482 0.000000120 14 6 -0.000000169 0.000001099 -0.000000034 15 6 -0.000000735 0.000001338 -0.000000343 16 6 -0.000000472 0.000000833 -0.000000338 17 6 -0.000000489 0.000000600 -0.000000343 18 6 -0.000000780 -0.000000009 -0.000000210 19 6 -0.000002214 -0.000002778 -0.000001070 20 6 -0.000001164 -0.000000628 -0.000000547 21 6 -0.000001176 -0.000000860 -0.000000675 22 6 -0.000001431 -0.000001564 -0.000000691 23 6 -0.000001830 -0.000002014 -0.000000902 24 6 -0.000001772 -0.000001902 -0.000000821 25 6 -0.000001460 -0.000001191 -0.000000564 26 6 0.000000605 0.000000770 0.000000239 27 6 0.000000390 0.000000409 0.000000108 28 6 0.000000577 0.000000627 0.000000430 29 6 0.000001093 0.000001312 0.000000461 30 6 0.000001309 0.000001653 0.000000591 31 6 0.000000996 0.000001354 0.000000583 32 1 0.000002032 -0.000001839 0.000000948 33 1 0.000002343 0.000000494 0.000001115 34 1 -0.000000341 -0.000000310 -0.000000141 35 1 0.000000242 0.000001634 0.000000098 36 1 -0.000000674 0.000000744 -0.000000316 37 1 -0.000000942 -0.000000463 -0.000000445 38 1 -0.000001523 -0.000001698 -0.000000717 39 1 -0.000002008 -0.000002263 -0.000000902 40 1 -0.000001401 -0.000001045 -0.000000666 41 1 -0.000000035 -0.000000056 -0.000000036 42 1 0.000001258 0.000001498 0.000000574 43 1 0.000001693 0.000002114 0.000000797 44 1 0.000001196 0.000000711 0.000000557 45 1 0.000000754 -0.000000087 0.000000372 46 1 -0.000001107 0.000000815 -0.000000527 47 1 -0.000001085 0.000001777 -0.000000510 48 1 -0.000000603 0.000001570 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000053 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -3.82D-11 DEPred=-2.05D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.70614823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 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D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.428704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092286 6.695087 2 9 0 -1.721945 11.017703 3.033576 3 9 0 2.311688 9.208297 -0.085585 4 8 0 1.182238 8.320709 4.471586 5 7 0 1.081373 11.279529 4.988730 6 7 0 2.355795 11.068389 5.374946 7 7 0 2.181666 13.006242 4.224093 8 7 0 -0.474761 7.323544 6.509804 9 7 0 3.565054 4.010547 12.040692 10 6 0 2.971508 12.130630 4.894051 11 6 0 0.999550 12.431916 4.301591 12 6 0 0.044968 10.310209 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252577 8.310131 4.388825 15 6 0 -1.247073 7.079942 3.480813 16 6 0 -1.420927 7.886507 5.817130 17 6 0 -2.169440 7.369965 8.065333 18 6 0 -0.874234 7.027263 7.792962 19 6 0 2.814058 4.523579 11.322376 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192532 6.308656 10.084394 22 6 0 0.700513 5.696756 10.942117 23 6 0 1.887079 5.154649 10.438776 24 6 0 2.164355 5.234322 9.071827 25 6 0 1.261851 5.845896 8.221751 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191713 1.985633 28 6 0 1.306615 9.651823 0.684948 29 6 0 0.400639 10.547869 0.149016 30 6 0 -0.631534 11.001412 0.958253 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028131 12.282170 5.038537 33 1 0 0.071146 12.800433 3.897937 34 1 0 1.026359 7.880747 5.322886 35 1 0 -2.084111 8.960736 4.117918 36 1 0 -2.727431 7.222458 8.973519 37 1 0 -1.096361 6.741523 10.489475 38 1 0 0.491473 5.641240 12.000475 39 1 0 3.081854 4.815596 8.684641 40 1 0 1.469365 5.902897 7.163654 41 1 0 1.944196 8.496030 2.372370 42 1 0 0.507752 10.883022 -0.871657 43 1 0 -1.364382 11.708319 0.598539 44 1 0 -0.909882 10.827881 5.198378 45 1 0 0.190831 9.913821 6.237838 46 1 0 -0.389451 6.452564 3.715208 47 1 0 -2.156661 6.498612 3.621116 48 1 0 -1.184039 7.378475 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378407 3.427794 5.617148 3.005366 0.000000 6 N 6.183118 4.702398 5.768820 3.121384 1.348293 7 N 7.488889 4.539802 5.745835 4.797325 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329649 12.576992 13.252703 9.030320 10.427700 10 C 7.350854 5.169959 5.811383 4.230302 2.075077 11 C 6.306611 3.318794 5.600066 4.118773 1.344191 12 C 3.965630 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753793 3.991426 5.469357 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712921 6.230957 9.481426 5.005265 5.942892 18 C 2.538949 6.268491 8.773740 4.115048 5.456179 19 C 8.173506 11.465303 12.342630 8.000897 9.421259 20 C 3.976221 7.543752 9.507666 4.791885 6.230380 21 C 4.690739 8.615582 10.867728 6.118984 7.231750 22 C 6.061743 9.834927 11.684905 6.998925 8.170387 23 C 6.750405 10.111253 11.286033 6.791767 8.238102 24 C 6.282664 9.220157 9.983605 5.626060 7.374894 25 C 4.970311 7.909981 9.023289 4.493861 6.325296 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606810 29 C 7.731748 3.612035 2.345549 4.925012 4.941817 30 C 6.820814 2.344404 3.601030 4.776970 4.388182 31 C 5.519008 1.357241 4.053578 3.666246 3.354636 32 H 8.264884 6.219496 6.217033 4.910572 3.113061 33 H 6.230787 2.672156 5.813082 4.650970 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019379 36 H 2.444970 7.120239 10.554792 6.062925 6.844366 37 H 4.413350 8.617859 11.381198 6.625770 7.456153 38 H 6.757349 10.686948 12.732240 8.021277 9.016810 39 H 7.105368 9.668359 9.838997 5.800362 7.710001 40 H 4.910259 7.307752 8.011657 3.629806 5.812831 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901729 43 H 7.252858 2.556210 4.497958 5.741225 5.043745 44 H 3.699604 2.319881 6.397018 3.345311 2.052568 45 H 3.617288 3.891602 6.706824 2.576925 2.053898 46 H 4.227867 4.804233 5.416294 2.555832 5.204303 47 H 3.541571 4.577812 6.406885 3.897638 5.934004 48 H 4.647249 3.726996 4.682565 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676386 0.000000 9 N 9.783027 11.997312 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833398 0.000000 11 C 2.202430 1.316531 5.757192 11.721559 2.080961 12 C 2.436013 3.585712 3.288425 9.918935 3.463417 13 C 3.210061 4.413991 2.959539 9.974461 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886926 3.135379 10.288308 6.730758 16 C 4.958178 6.459731 1.300751 8.866554 6.177227 17 C 6.433838 8.090418 2.300817 7.744261 7.690923 18 C 5.710568 7.604179 1.376174 6.844784 7.016963 19 C 8.855307 11.078858 6.466605 1.158954 9.960691 20 C 6.186069 8.270710 2.455428 5.378699 7.481506 21 C 7.164352 9.210733 3.726572 4.819529 8.417018 22 C 7.911244 10.037641 4.865501 3.500823 9.117633 23 C 7.799640 10.017813 5.071412 2.586639 8.976874 24 C 6.909408 9.159889 4.230100 3.503390 8.103356 25 C 6.047764 8.252145 2.851321 4.822609 7.313987 26 C 3.657740 4.167874 4.416633 11.330327 4.285451 27 C 4.038088 4.526795 5.178833 11.552573 4.491586 28 C 5.010340 4.954128 6.520977 12.879342 5.160707 29 C 5.603919 5.081526 7.184861 13.934204 5.624042 30 C 5.332522 4.753856 6.661157 13.758779 5.454131 31 C 4.410850 4.285663 5.338138 12.518359 4.806609 32 H 2.093596 2.144069 6.857743 10.847320 1.077169 33 H 3.225082 2.145468 6.092304 12.480943 3.138945 34 H 3.454152 5.367754 1.993142 8.157961 4.693507 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319842 8.950331 3.339854 7.701901 8.556290 37 H 7.536415 9.447072 4.069756 5.620791 8.769196 38 H 8.765117 10.843068 5.823334 3.479608 9.938009 39 H 7.111868 9.369819 4.865104 3.484919 8.239568 40 H 5.537828 7.720486 2.495072 5.635459 6.796483 41 H 3.975160 4.881319 4.934009 10.780686 4.541427 42 H 6.516876 5.768599 8.253556 14.943452 6.392966 43 H 6.087963 5.234855 7.413551 14.645064 6.117982 44 H 3.279278 3.905401 3.766902 10.645109 4.105478 45 H 2.600900 4.193049 2.688217 8.939079 3.801601 46 H 5.621116 7.058350 2.928422 9.534949 6.702697 47 H 6.657405 7.844356 3.442938 10.479396 7.722571 48 H 5.897769 6.796856 4.135519 11.231571 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059150 4.642813 4.775069 3.904006 4.685371 18 C 6.701568 4.261747 4.243117 3.657464 4.328558 19 C 10.729662 8.843139 8.893759 8.885360 9.193361 20 C 7.539965 5.241850 5.256237 4.914149 5.440382 21 C 8.506244 6.291192 6.504405 6.129364 6.731584 22 C 9.463001 7.367319 7.566655 7.320514 7.834370 23 C 9.560929 7.552856 7.595341 7.511086 7.870382 24 C 8.713052 6.706164 6.560964 6.562509 6.804674 25 C 7.668906 5.507056 5.307311 5.204434 5.504005 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988717 3.631445 2.524608 3.556886 3.573080 28 C 4.572013 4.768036 3.792937 4.697692 4.577418 29 C 4.599152 5.104595 4.333169 5.071151 5.083536 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682262 4.707019 5.885211 34 H 4.664429 2.621646 1.920090 2.500079 3.033647 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928162 5.584982 5.825536 4.937372 5.690483 37 H 8.663909 6.452966 6.799762 6.301021 7.018447 38 H 10.278339 8.231733 8.528915 8.252388 8.813459 39 H 9.030806 7.163027 6.898078 7.032290 7.137696 40 H 7.144244 5.017020 4.583705 4.572026 4.725229 41 H 4.483909 3.885449 2.719273 3.784179 3.663079 42 H 5.422493 6.151549 5.412470 6.114834 6.040432 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166507 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378072 28 C 6.074135 8.471122 7.884686 11.904879 8.754095 29 C 6.521386 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698404 9.050875 31 C 4.495994 6.775063 6.558799 11.439565 7.717101 32 H 7.044167 8.467653 7.696369 10.057650 7.993666 33 H 5.482358 7.202597 7.028119 11.452168 8.018993 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596148 2.931924 37 H 4.821528 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158584 5.872344 4.619220 2.667326 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854065 7.113357 6.283601 9.830545 6.939758 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673088 8.597224 13.567628 9.808975 44 H 3.048886 4.665094 4.601938 9.545434 5.747010 45 H 2.623883 3.921966 3.447462 7.860569 4.309526 46 H 2.745581 4.788901 4.146489 8.476583 5.019930 47 H 2.700007 4.528850 4.396406 9.376471 5.559561 48 H 3.427346 5.715000 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012762 9.055330 9.014340 7.910074 6.698306 27 C 8.711417 9.628089 9.391618 8.171445 7.077123 28 C 10.088300 11.009969 10.756332 9.517866 8.443370 29 C 10.818249 11.836986 11.712194 10.533804 9.381860 30 C 10.271374 11.383815 11.419648 10.339555 9.106188 31 C 8.914008 10.045503 10.136030 9.105282 7.844628 32 H 8.885806 9.449495 9.195011 8.331461 7.694855 33 H 8.971340 10.023911 10.224392 9.401951 8.275188 34 H 5.160342 6.037528 5.860442 4.727912 3.549577 35 H 6.797825 8.060855 8.379134 7.515107 6.143219 36 H 2.914582 4.237209 5.264647 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731265 7.454524 6.457869 42 H 11.893287 12.903479 12.753145 11.555303 10.422638 43 H 10.977752 12.140523 12.261846 11.232152 9.968876 44 H 6.694112 7.868440 8.214032 7.466086 6.219115 45 H 5.285847 6.338268 6.570757 5.815840 4.650915 46 H 6.373854 7.347617 7.216200 6.058003 4.837746 47 H 6.757799 7.899587 8.039811 7.069643 5.768718 48 H 7.786305 8.873267 8.855656 7.735904 6.465822 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174612 5.174310 5.768805 6.330396 6.324677 33 H 3.350763 4.241792 4.665128 4.386002 3.517382 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235578 8.262398 9.532877 9.935544 9.105919 37 H 8.310906 9.147158 10.505850 11.119999 10.450211 38 H 10.030568 10.650321 12.032888 12.827328 12.325715 39 H 8.136509 8.216125 9.515023 10.625666 10.571218 40 H 5.880865 6.139372 7.486960 8.480748 8.301544 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359574 3.615953 4.721691 5.487576 5.324605 47 H 3.997810 4.616204 5.527939 5.915382 5.449042 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771036 0.000000 33 H 2.903766 4.150578 0.000000 34 H 4.417716 5.335167 5.210203 0.000000 35 H 2.797451 7.017049 4.408718 3.506188 0.000000 36 H 7.756709 9.312485 8.044089 5.277443 5.197338 37 H 9.075145 9.309775 9.028944 5.700651 6.818892 38 H 10.973153 10.250780 10.820436 7.063405 8.932379 39 H 9.408850 8.362969 9.784402 4.992155 8.045144 40 H 7.096875 7.194340 7.758603 2.737987 5.590535 41 H 3.357738 5.078000 4.935945 3.150641 4.414765 42 H 3.376615 7.020049 5.159081 6.903258 5.942121 43 H 2.128750 7.008715 3.760250 6.533407 4.522528 44 H 2.962872 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351820 7.433070 6.367179 2.574656 3.053682 47 H 4.501208 8.585469 6.689746 3.864963 2.512793 48 H 3.200030 7.614886 5.754179 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294777 4.942075 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843680 10.146952 7.394906 5.468657 42 H 10.990615 12.198382 13.898501 11.608725 9.502240 43 H 9.597976 11.071202 13.048288 11.517973 9.210526 44 H 5.527590 6.687960 8.667962 8.014710 5.811936 45 H 4.821165 5.458640 7.180064 6.351123 4.310371 46 H 5.805921 6.817178 8.371376 6.278925 3.955896 47 H 5.431201 6.953963 8.829574 7.477558 5.104167 48 H 6.719108 8.079166 9.864369 7.988275 5.618649 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380070 6.439973 6.187655 4.649091 4.322117 47 H 4.729279 6.819616 6.074927 4.773342 4.901185 48 H 3.322473 5.107266 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678418276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280131997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000053 0.000008 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2190 1114. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000295 0.000001355 -0.000000047 2 9 0.000001281 0.000001717 0.000000636 3 9 0.000000328 0.000000343 0.000000204 4 8 -0.000000074 -0.000000202 -0.000000078 5 7 0.000001284 -0.000000564 0.000000910 6 7 0.000001129 -0.000000941 0.000000526 7 7 0.000002715 -0.000000615 0.000001239 8 7 -0.000000607 0.000000184 -0.000000495 9 7 -0.000002492 -0.000003328 -0.000001210 10 6 0.000001908 -0.000001033 0.000000765 11 6 0.000002174 -0.000000292 0.000000939 12 6 0.000001045 0.000000392 0.000000487 13 6 0.000000202 0.000000416 0.000000191 14 6 -0.000000049 0.000001118 -0.000000081 15 6 -0.000000791 0.000001328 -0.000000384 16 6 -0.000000180 0.000000848 0.000000040 17 6 -0.000000769 0.000000766 -0.000000233 18 6 -0.000000814 0.000000136 -0.000000570 19 6 -0.000002056 -0.000002762 -0.000000935 20 6 -0.000001104 -0.000000725 -0.000000513 21 6 -0.000001189 -0.000000894 -0.000000405 22 6 -0.000001572 -0.000001570 -0.000000727 23 6 -0.000001740 -0.000002131 -0.000000752 24 6 -0.000001723 -0.000001837 -0.000000798 25 6 -0.000001372 -0.000001173 -0.000000789 26 6 0.000000573 0.000000714 0.000000321 27 6 0.000000323 0.000000390 0.000000236 28 6 0.000000636 0.000000735 0.000000117 29 6 0.000001065 0.000001268 0.000000555 30 6 0.000001333 0.000001615 0.000000648 31 6 0.000001163 0.000001359 0.000000411 32 1 0.000001947 -0.000001867 0.000000940 33 1 0.000002183 0.000000571 0.000001011 34 1 -0.000000340 -0.000000355 -0.000000183 35 1 0.000000224 0.000001598 0.000000113 36 1 -0.000000716 0.000000745 -0.000000343 37 1 -0.000000964 -0.000000534 -0.000000452 38 1 -0.000001556 -0.000001735 -0.000000727 39 1 -0.000001930 -0.000002256 -0.000000946 40 1 -0.000001382 -0.000001004 -0.000000639 41 1 0.000000019 -0.000000112 0.000000031 42 1 0.000001262 0.000001479 0.000000606 43 1 0.000001696 0.000002114 0.000000789 44 1 0.000001251 0.000000741 0.000000592 45 1 0.000000713 -0.000000154 0.000000318 46 1 -0.000001082 0.000000824 -0.000000509 47 1 -0.000001054 0.000001782 -0.000000509 48 1 -0.000000601 0.000001548 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000061 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= 3.18D-11 DEPred=-2.43D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.40237276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Quartic linear search produced a step of -0.79500. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 -0.00000 -0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 -0.00000 0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 0.00000 1.98532 A40 2.14717 0.00000 -0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 -0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 -0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 -0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 0.00000 2.08060 A65 2.09493 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 -0.00000 0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 -0.00000 0.00000 2.13569 A68 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 -0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 -0.00000 0.00000 2.07432 A74 2.13883 -0.00000 -0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 -0.00000 -0.00000 0.00000 -0.00000 2.12188 A78 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 -0.00000 0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 -0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 -0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 -0.00000 -0.00001 0.00000 -0.00000 3.13447 D3 0.00566 0.00000 -0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 0.00000 -0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00000 0.00001 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00001 -0.89368 D7 -2.97417 0.00000 0.00000 0.00000 0.00001 -2.97416 D8 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00636 D9 3.07664 0.00000 -0.00000 0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 -0.00000 0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 -0.00000 -0.00000 0.00000 -0.00000 -3.07260 D13 0.07981 0.00000 0.00000 -0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 -0.00001 -0.00000 -0.00001 -1.37707 D15 2.76821 -0.00000 -0.00001 -0.00000 -0.00001 2.76819 D16 0.71943 -0.00000 -0.00001 -0.00000 -0.00001 0.71942 D17 1.67889 -0.00000 -0.00001 -0.00000 -0.00001 1.67888 D18 -0.45903 -0.00000 -0.00001 -0.00000 -0.00001 -0.45904 D19 -2.50781 -0.00000 -0.00001 -0.00000 -0.00001 -2.50782 D20 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 -0.00000 0.00000 -0.00000 3.13089 D22 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D25 3.13645 0.00000 -0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 -0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 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3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 -0.00000 0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 -0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 -0.00000 0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 -0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 -0.00000 -0.00000 0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 -0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.808808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092304 6.695099 2 9 0 -1.721945 11.017708 3.033570 3 9 0 2.311678 9.208272 -0.085587 4 8 0 1.182233 8.320715 4.471590 5 7 0 1.081380 11.279532 4.988727 6 7 0 2.355796 11.068391 5.374960 7 7 0 2.181690 13.006230 4.224081 8 7 0 -0.474764 7.323552 6.509810 9 7 0 3.565061 4.010540 12.040681 10 6 0 2.971519 12.130623 4.894059 11 6 0 0.999571 12.431910 4.301571 12 6 0 0.044968 10.310220 5.235652 13 6 0 0.064275 9.133272 4.230943 14 6 0 -1.252582 8.310140 4.388832 15 6 0 -1.247082 7.079949 3.480823 16 6 0 -1.420929 7.886520 5.817138 17 6 0 -2.169439 7.369979 8.065342 18 6 0 -0.874235 7.027271 7.792968 19 6 0 2.814064 4.523574 11.322368 20 6 0 0.071304 6.388395 8.713538 21 6 0 -0.192560 6.308596 10.084388 22 6 0 0.700488 5.696695 10.942107 23 6 0 1.887083 5.154647 10.438772 24 6 0 2.164384 5.234379 9.071831 25 6 0 1.261878 5.845955 8.221760 26 6 0 0.183829 9.635114 2.804464 27 6 0 1.217015 9.191704 1.985633 28 6 0 1.306608 9.651806 0.684945 29 6 0 0.400634 10.547852 0.149009 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717791 10.539229 2.255859 32 1 0 4.028142 12.282160 5.038556 33 1 0 0.071173 12.800426 3.897902 34 1 0 1.026353 7.880753 5.322889 35 1 0 -2.084115 8.960746 4.117925 36 1 0 -2.727428 7.222480 8.973530 37 1 0 -1.096413 6.741414 10.489467 38 1 0 0.491426 5.641131 12.000459 39 1 0 3.081905 4.815698 8.684649 40 1 0 1.469413 5.903002 7.163669 41 1 0 1.944188 8.496021 2.372373 42 1 0 0.507746 10.882998 -0.871666 43 1 0 -1.364383 11.708310 0.598527 44 1 0 -0.909879 10.827897 5.198370 45 1 0 0.190825 9.913834 6.237837 46 1 0 -0.389459 6.452571 3.715215 47 1 0 -2.156670 6.498619 3.621132 48 1 0 -1.184054 7.378478 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832629 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378407 3.427802 5.617154 3.005361 0.000000 6 N 6.183110 4.702409 5.768844 3.121385 1.348293 7 N 7.488893 4.539813 5.745835 4.797314 2.185601 8 N 2.551584 5.223648 7.403762 2.809683 4.514981 9 N 9.329651 12.576999 13.252689 9.030316 10.427702 10 C 7.350849 5.169972 5.811403 4.230298 2.075077 11 C 6.306618 3.318801 5.600056 4.118761 1.344191 12 C 3.965630 2.910617 5.887942 2.415635 1.440378 13 C 3.993355 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790597 2.436244 3.824204 15 C 3.753793 3.991426 5.469352 2.902188 5.033091 16 C 1.732902 4.200382 7.107852 2.962344 4.296551 17 C 1.712920 6.230964 9.481423 5.005263 5.942894 18 C 2.538949 6.268499 8.773736 4.115047 5.456182 19 C 8.173508 11.465310 12.342618 8.000894 9.421261 20 C 3.976222 7.543761 9.507660 4.791884 6.230385 21 C 4.690740 8.615613 10.867738 6.119002 7.231797 22 C 6.061744 9.834954 11.684911 6.998939 8.170427 23 C 6.750407 10.111261 11.286022 6.791764 8.238105 24 C 6.282666 9.220144 9.983578 5.626039 7.374857 25 C 4.970314 7.909965 9.023263 4.493835 6.325254 26 C 5.199208 2.365593 3.614185 2.346011 2.877623 27 C 6.351654 3.615239 2.342758 2.634352 3.660054 28 C 7.500375 4.068644 1.341868 4.015713 4.606816 29 C 7.731750 3.612035 2.345548 4.925012 4.941825 30 C 6.820817 2.344404 3.601030 4.776970 4.388191 31 C 5.519011 1.357241 4.053578 3.666246 3.354644 32 H 8.264876 6.219511 6.217064 4.910569 3.113062 33 H 6.230801 2.672157 5.813056 4.650955 2.126861 34 H 4.165289 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353315 6.087182 3.347200 4.019381 36 H 2.444969 7.120244 10.554789 6.062923 6.844366 37 H 4.413351 8.617911 11.381224 6.625803 7.456235 38 H 6.757349 10.686987 12.732255 8.021300 9.016873 39 H 7.105371 9.668331 9.838954 5.800325 7.709935 40 H 4.910264 7.307716 8.011613 3.629752 5.812747 41 H 6.505544 4.498513 2.585328 2.240093 3.916335 42 H 8.755659 4.498949 2.583950 5.964111 5.901738 43 H 7.252863 2.556210 4.497958 5.741225 5.043754 44 H 3.699611 2.319879 6.397016 3.345311 2.052568 45 H 3.617282 3.891601 6.706827 2.576926 2.053897 46 H 4.227869 4.804231 5.416283 2.555833 5.204301 47 H 3.541570 4.577815 6.406881 3.897639 5.934005 48 H 4.647248 3.726994 4.682564 3.260519 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829469 6.676386 0.000000 9 N 9.783017 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833385 0.000000 11 C 2.202429 1.316531 5.757195 11.721562 2.080961 12 C 2.436013 3.585712 3.288432 9.918943 3.463417 13 C 3.210067 4.413989 2.959541 9.974462 4.227991 14 C 4.647665 5.820191 2.465138 10.012344 5.717900 15 C 5.698786 6.886924 3.135376 10.288302 6.730761 16 C 4.958173 6.459731 1.300751 8.866554 6.177223 17 C 6.433829 8.090422 2.300816 7.744264 7.690917 18 C 5.710562 7.604182 1.376174 6.844785 7.016958 19 C 8.855297 11.078855 6.466605 1.158954 9.960679 20 C 6.186062 8.270713 2.455428 5.378700 7.481501 21 C 7.164389 9.210785 3.726578 4.819529 8.417060 22 C 7.911276 10.037686 4.865505 3.500823 9.117669 23 C 7.799631 10.017811 5.071412 2.586639 8.976864 24 C 6.909355 9.159839 4.230095 3.503390 8.103297 25 C 6.047707 8.252093 2.851314 4.822609 7.313926 26 C 3.657755 4.167875 4.416634 11.330325 4.285463 27 C 4.038108 4.526793 5.178831 11.552565 4.491601 28 C 5.010364 4.954130 6.520974 12.879333 5.160727 29 C 5.603943 5.081535 7.184860 13.934199 5.624066 30 C 5.332543 4.753868 6.661158 13.758778 5.454153 31 C 4.410866 4.285672 5.338140 12.518360 4.806625 32 H 2.093596 2.144069 6.857736 10.847299 1.077169 33 H 3.225082 2.145468 6.092311 12.480953 3.138945 34 H 3.454152 5.367746 1.993140 8.157960 4.693503 35 H 5.072979 5.879992 3.315347 10.917316 6.017470 36 H 7.319830 8.950334 3.339854 7.701908 8.556281 37 H 7.536489 9.447166 4.069767 5.620789 8.769278 38 H 8.765173 10.843142 5.823340 3.479609 9.938073 39 H 7.111782 9.369732 4.865096 3.484920 8.239472 40 H 5.537725 7.720387 2.495060 5.635458 6.796376 41 H 3.975177 4.881313 4.934004 10.780675 4.541436 42 H 6.516901 5.768609 8.253555 14.943446 6.392992 43 H 6.087983 5.234870 7.413554 14.645066 6.118005 44 H 3.279277 3.905403 3.766913 10.645124 4.105478 45 H 2.600895 4.193050 2.688222 8.939091 3.801598 46 H 5.621118 7.058342 2.928420 9.534942 6.702695 47 H 6.657408 7.844356 3.442932 10.479386 7.722573 48 H 5.897781 6.796857 4.135517 11.231567 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862129 3.896597 2.549211 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059159 4.642818 4.775070 3.904005 4.685369 18 C 6.701576 4.261755 4.243120 3.657464 4.328555 19 C 10.729666 8.843148 8.893760 8.885359 9.193356 20 C 7.539973 5.241860 5.256240 4.914149 5.440377 21 C 8.506298 6.291236 6.504427 6.129371 6.731573 22 C 9.463048 7.367356 7.566674 7.320518 7.834359 23 C 9.560934 7.552865 7.595343 7.511086 7.870377 24 C 8.713014 6.706143 6.560947 6.562503 6.804675 25 C 7.668865 5.507029 5.307290 5.204426 5.504008 26 C 3.275489 2.527000 1.516899 2.515761 3.005634 27 C 3.988708 3.631446 2.524607 3.556885 3.573077 28 C 4.572005 4.768037 3.792937 4.697691 4.577414 29 C 4.599149 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084383 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126400 6.639663 7.570834 33 H 1.077347 2.826904 3.682252 4.707017 5.885203 34 H 4.664423 2.621648 1.920090 2.500076 3.033645 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928170 5.584984 5.825535 4.937371 5.690481 37 H 8.664003 6.453038 6.799802 6.301035 7.018434 38 H 10.278412 8.231788 8.528944 8.252396 8.813445 39 H 9.030735 7.162984 6.898046 7.032279 7.137701 40 H 7.144158 5.016958 4.583661 4.572012 4.725242 41 H 4.483896 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151551 5.412470 6.114834 6.040427 43 H 4.452461 5.044190 4.676144 5.091804 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841492 4.207091 46 H 6.166498 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447905 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192378 5.727611 10.276218 6.743220 27 C 4.831427 7.193721 6.540890 10.560143 7.378069 28 C 6.074134 8.471121 7.884685 11.904871 8.754093 29 C 6.521386 8.909123 8.511750 12.921320 9.526841 30 C 5.825331 8.127928 7.909871 12.698404 9.050878 31 C 4.495997 6.775067 6.558804 11.439567 7.717106 32 H 7.044162 8.467642 7.696359 10.057630 7.993655 33 H 5.482363 7.202614 7.028133 11.452179 8.019008 34 H 2.496699 4.242054 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724493 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635665 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854061 7.113353 6.283597 9.830535 6.939752 42 H 7.578838 9.968889 9.583965 13.944742 10.595664 43 H 6.468630 8.673093 8.597229 13.567630 9.808980 44 H 3.048893 4.665106 4.601953 9.545449 5.747026 45 H 2.623879 3.921966 3.447468 7.860581 4.309537 46 H 2.745582 4.788901 4.146487 8.476577 5.019926 47 H 2.700005 4.528845 4.396399 9.376461 5.559552 48 H 3.427346 5.714998 5.377458 10.154013 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012783 9.055347 9.014340 7.910055 6.698285 27 C 8.711432 9.628100 9.391612 8.171422 7.077099 28 C 10.088314 11.009980 10.756325 9.517841 8.443345 29 C 10.818268 11.837001 11.712191 10.533782 9.381838 30 C 10.271398 11.383835 11.419649 10.339536 9.106169 31 C 8.914034 10.045524 10.136033 9.105265 7.844609 32 H 8.885843 9.449526 9.194994 8.331393 7.694786 33 H 8.971400 10.023964 10.224404 9.401922 8.275155 34 H 5.160358 6.037541 5.860441 4.727893 3.549553 35 H 6.797834 8.060862 8.379135 7.515101 6.143212 36 H 2.914575 4.237207 5.264654 5.281291 4.286554 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296125 9.100734 8.731256 7.454498 6.457842 42 H 11.893305 12.903493 12.753141 11.555280 10.422616 43 H 10.977779 12.140545 12.261849 11.232135 9.968858 44 H 6.694162 7.868484 8.214048 7.466073 6.219097 45 H 5.285895 6.338310 6.570770 5.815820 4.650887 46 H 6.373842 7.347605 7.216195 6.058007 4.837752 47 H 6.757774 7.899563 8.039801 7.069648 5.768727 48 H 7.786297 8.873259 8.855653 7.735904 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768833 6.330427 6.324704 33 H 3.350746 4.241769 4.665105 4.385982 3.517367 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235579 8.262396 9.532875 9.935544 9.105921 37 H 8.310945 9.147189 10.505882 11.120036 10.450254 38 H 10.030596 10.650342 12.032909 12.827354 12.325747 39 H 8.136474 8.216086 9.514983 10.625628 10.571183 40 H 5.880822 6.139326 7.486916 8.480706 8.301504 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125342 5.452813 46 H 3.359569 3.615945 4.721682 5.487567 5.324599 47 H 3.997810 4.616202 5.527937 5.915381 5.449043 48 H 2.664455 3.042318 3.799659 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335163 5.210196 0.000000 35 H 2.797453 7.017054 4.408721 3.506185 0.000000 36 H 7.756712 9.312470 8.044106 5.277440 5.197337 37 H 9.075190 9.309853 9.029043 5.700680 6.818910 38 H 10.973186 10.250840 10.820515 7.063426 8.932390 39 H 9.408818 8.362859 9.784342 4.992123 8.045133 40 H 7.096836 7.194224 7.758529 2.737932 5.590521 41 H 3.357738 5.078016 4.935922 3.150638 4.414765 42 H 3.376615 7.020084 5.159061 6.903257 5.942123 43 H 2.128750 7.008743 3.760241 6.533407 4.522531 44 H 2.962870 5.150191 2.558231 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351815 7.433070 6.367167 2.574654 3.053682 47 H 4.501209 8.585472 6.689743 3.864959 2.512795 48 H 3.200028 7.614899 5.754167 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278092 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843705 10.146968 7.394864 5.468609 42 H 10.990616 12.198418 13.898527 11.608687 9.502199 43 H 9.597980 11.071249 13.048323 11.517940 9.210488 44 H 5.527599 6.688038 8.668023 8.014676 5.811887 45 H 4.821162 5.458717 7.180123 6.351081 4.310306 46 H 5.805922 6.817163 8.371359 6.278933 3.955916 47 H 5.431197 6.953928 8.829542 7.477573 5.104195 48 H 6.719106 8.079158 9.864359 7.988278 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380062 6.439964 6.187649 4.649092 4.322116 47 H 4.729276 6.819614 6.074927 4.773345 4.901181 48 H 3.322475 5.107262 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676467530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278181263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= -0.000009 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000051 -0.000004 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1102 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3331 2864. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000118 0.000001376 -0.000000060 2 9 0.000001331 0.000001686 0.000000625 3 9 0.000000386 0.000000328 0.000000160 4 8 -0.000000115 -0.000000231 -0.000000085 5 7 0.000001440 -0.000000330 0.000000715 6 7 0.000001324 -0.000001040 0.000000561 7 7 0.000002466 -0.000000640 0.000001168 8 7 -0.000000504 0.000000259 -0.000000407 9 7 -0.000002446 -0.000003314 -0.000001164 10 6 0.000001905 -0.000001238 0.000000875 11 6 0.000002102 -0.000000090 0.000001006 12 6 0.000000930 0.000000201 0.000000450 13 6 0.000000336 0.000000451 0.000000162 14 6 -0.000000130 0.000001068 -0.000000047 15 6 -0.000000750 0.000001379 -0.000000348 16 6 -0.000000405 0.000000875 -0.000000204 17 6 -0.000000768 0.000000658 -0.000000340 18 6 -0.000000900 0.000000082 -0.000000253 19 6 -0.000001991 -0.000002884 -0.000000867 20 6 -0.000001113 -0.000000713 -0.000000494 21 6 -0.000001176 -0.000000817 -0.000000525 22 6 -0.000001575 -0.000001551 -0.000000701 23 6 -0.000001839 -0.000002033 -0.000000849 24 6 -0.000001696 -0.000001865 -0.000000859 25 6 -0.000001463 -0.000001223 -0.000000712 26 6 0.000000567 0.000000749 0.000000304 27 6 0.000000382 0.000000392 0.000000149 28 6 0.000000571 0.000000692 0.000000308 29 6 0.000001083 0.000001292 0.000000497 30 6 0.000001344 0.000001627 0.000000603 31 6 0.000001053 0.000001375 0.000000512 32 1 0.000001975 -0.000001849 0.000000935 33 1 0.000002234 0.000000540 0.000001051 34 1 -0.000000338 -0.000000333 -0.000000134 35 1 0.000000230 0.000001616 0.000000095 36 1 -0.000000674 0.000000721 -0.000000360 37 1 -0.000000939 -0.000000499 -0.000000456 38 1 -0.000001532 -0.000001728 -0.000000710 39 1 -0.000001944 -0.000002264 -0.000000923 40 1 -0.000001381 -0.000001009 -0.000000685 41 1 -0.000000004 -0.000000093 -0.000000006 42 1 0.000001256 0.000001487 0.000000598 43 1 0.000001698 0.000002113 0.000000797 44 1 0.000001194 0.000000735 0.000000564 45 1 0.000000748 -0.000000107 0.000000371 46 1 -0.000001085 0.000000809 -0.000000510 47 1 -0.000001071 0.000001781 -0.000000515 48 1 -0.000000599 0.000001563 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001113 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 0.000000030 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= -4.14D-11 DEPred=-2.81D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.23370090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -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 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.566751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900735 8.092269 6.695085 2 9 0 -1.721938 11.017717 3.033582 3 9 0 2.311669 9.208276 -0.085593 4 8 0 1.182231 8.320703 4.471583 5 7 0 1.081390 11.279522 4.988727 6 7 0 2.355810 11.068371 5.374942 7 7 0 2.181697 13.006224 4.224087 8 7 0 -0.474764 7.323556 6.509810 9 7 0 3.565067 4.010575 12.040696 10 6 0 2.971531 12.130607 4.894045 11 6 0 0.999576 12.431908 4.301586 12 6 0 0.044977 10.310211 5.235656 13 6 0 0.064276 9.133267 4.230942 14 6 0 -1.252584 8.310140 4.388830 15 6 0 -1.247091 7.079953 3.480814 16 6 0 -1.420932 7.886513 5.817135 17 6 0 -2.169451 7.369946 8.065329 18 6 0 -0.874240 7.027260 7.792963 19 6 0 2.814069 4.523601 11.322379 20 6 0 0.071302 6.388394 8.713537 21 6 0 -0.192563 6.308601 10.084387 22 6 0 0.700487 5.696709 10.942110 23 6 0 1.887085 5.154664 10.438779 24 6 0 2.164388 5.234392 9.071839 25 6 0 1.261879 5.845958 8.221763 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217011 9.191703 1.985630 28 6 0 1.306603 9.651811 0.684944 29 6 0 0.400632 10.547863 0.149014 30 6 0 -0.631534 11.001416 0.958255 31 6 0 -0.717788 10.539236 2.255866 32 1 0 4.028156 12.282138 5.038530 33 1 0 0.071174 12.800432 3.897933 34 1 0 1.026354 7.880745 5.322885 35 1 0 -2.084115 8.960751 4.117928 36 1 0 -2.727446 7.222431 8.973511 37 1 0 -1.096419 6.741418 10.489463 38 1 0 0.491424 5.641149 12.000462 39 1 0 3.081912 4.815713 8.684660 40 1 0 1.469416 5.903001 7.163672 41 1 0 1.944181 8.496015 2.372365 42 1 0 0.507743 10.883014 -0.871660 43 1 0 -1.364378 11.708328 0.598542 44 1 0 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6.230969 9.481426 5.005270 5.942914 18 C 2.538949 6.268496 8.773739 4.115050 5.456185 19 C 8.173507 11.465298 12.342626 8.000893 9.421241 20 C 3.976222 7.543754 9.507664 4.791885 6.230379 21 C 4.690739 8.615603 10.867741 6.119002 7.231788 22 C 6.061743 9.834942 11.684916 6.998939 8.170413 23 C 6.750407 10.111250 11.286029 6.791764 8.238088 24 C 6.282666 9.220137 9.983587 5.626038 7.374841 25 C 4.970314 7.909960 9.023270 4.493835 6.325244 26 C 5.199215 2.365593 3.614185 2.346011 2.877619 27 C 6.351658 3.615239 2.342758 2.634352 3.660052 28 C 7.500378 4.068644 1.341868 4.015713 4.606812 29 C 7.731754 3.612035 2.345549 4.925012 4.941820 30 C 6.820823 2.344404 3.601030 4.776969 4.388184 31 C 5.519019 1.357241 4.053578 3.666246 3.354638 32 H 8.264908 6.219499 6.217041 4.910569 3.113062 33 H 6.230819 2.672158 5.813079 4.650967 2.126861 34 H 4.165297 4.757584 5.715418 0.970864 3.415608 35 H 2.839519 2.353314 6.087181 3.347200 4.019379 36 H 2.444969 7.120253 10.554792 6.062931 6.844393 37 H 4.413350 8.617898 11.381224 6.625803 7.456228 38 H 6.757348 10.686973 12.732259 8.021300 9.016858 39 H 7.105371 9.668325 9.838964 5.800324 7.709917 40 H 4.910263 7.307715 8.011622 3.629753 5.812738 41 H 6.505547 4.498513 2.585328 2.240094 3.916334 42 H 8.755662 4.498949 2.583950 5.964111 5.901731 43 H 7.252869 2.556211 4.497958 5.741225 5.043747 44 H 3.699635 2.319879 6.397017 3.345311 2.052568 45 H 3.617313 3.891601 6.706825 2.576926 2.053898 46 H 4.227857 4.804229 5.416280 2.555830 5.204300 47 H 3.541547 4.577815 6.406880 3.897637 5.934004 48 H 4.647235 3.726993 4.682563 3.260520 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676379 0.000000 9 N 9.782999 11.997283 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833366 0.000000 11 C 2.202429 1.316532 5.757186 11.721536 2.080961 12 C 2.436013 3.585712 3.288420 9.918923 3.463417 13 C 3.210061 4.413991 2.959536 9.974456 4.227988 14 C 4.647662 5.820192 2.465139 10.012346 5.717898 15 C 5.698780 6.886925 3.135386 10.288320 6.730757 16 C 4.958178 6.459735 1.300751 8.866555 6.177229 17 C 6.433858 8.090443 2.300817 7.744264 7.690945 18 C 5.710572 7.604186 1.376174 6.844785 7.016967 19 C 8.855283 11.078833 6.466606 1.158954 9.960663 20 C 6.186064 8.270708 2.455429 5.378699 7.481501 21 C 7.164391 9.210775 3.726576 4.819529 8.417059 22 C 7.911272 10.037671 4.865504 3.500823 9.117663 23 C 7.799621 10.017794 5.071412 2.586639 8.976852 24 C 6.909342 9.159824 4.230097 3.503391 8.103284 25 C 6.047700 8.252084 2.851317 4.822609 7.313920 26 C 3.657742 4.167875 4.416631 11.330322 4.285454 27 C 4.038091 4.526796 5.178830 11.552567 4.491590 28 C 5.010345 4.954131 6.520974 12.879337 5.160712 29 C 5.603924 5.081530 7.184859 13.934199 5.624048 30 C 5.332526 4.753861 6.661156 13.758773 5.454136 31 C 4.410852 4.285666 5.338136 12.518353 4.806613 32 H 2.093596 2.144069 6.857732 10.847282 1.077169 33 H 3.225082 2.145468 6.092300 12.480924 3.138945 34 H 3.454146 5.367748 1.993140 8.157957 4.693500 35 H 5.072976 5.879990 3.315346 10.917315 6.017467 36 H 7.319867 8.950362 3.339854 7.701906 8.556318 37 H 7.536494 9.447157 4.069764 5.620790 8.769280 38 H 8.765170 10.843125 5.823339 3.479608 9.938066 39 H 7.111764 9.369715 4.865099 3.484920 8.239454 40 H 5.537716 7.720381 2.495064 5.635459 6.796369 41 H 3.975163 4.881319 4.934006 10.780681 4.541429 42 H 6.516881 5.768604 8.253555 14.943447 6.392973 43 H 6.087967 5.234860 7.413550 14.645058 6.117988 44 H 3.279278 3.905402 3.766899 10.645100 4.105479 45 H 2.600899 4.193049 2.688210 8.939066 3.801601 46 H 5.621112 7.058344 2.928434 9.534966 6.702691 47 H 6.657404 7.844356 3.442943 10.479407 7.722571 48 H 5.897772 6.796857 4.135526 11.231586 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059175 4.642833 4.775077 3.904005 4.685362 18 C 6.701576 4.261754 4.243120 3.657465 4.328558 19 C 10.729643 8.843129 8.893754 8.885361 9.193372 20 C 7.539964 5.241851 5.256238 4.914150 5.440386 21 C 8.506284 6.291224 6.504423 6.129370 6.731581 22 C 9.463029 7.367341 7.566668 7.320518 7.834370 23 C 9.560914 7.552848 7.595338 7.511087 7.870392 24 C 8.712998 6.706127 6.560943 6.562507 6.804692 25 C 7.668854 5.507017 5.307288 5.204430 5.504023 26 C 3.275495 2.526999 1.516899 2.515761 3.005633 27 C 3.988716 3.631445 2.524607 3.556884 3.573075 28 C 4.572013 4.768036 3.792937 4.697690 4.577412 29 C 4.599153 5.104595 4.333169 5.071151 5.083531 30 C 3.985560 4.385384 3.832051 4.404261 4.703199 31 C 3.273608 3.084381 2.547410 3.131200 3.707735 32 H 3.120547 4.448941 5.126396 6.639661 7.570828 33 H 1.077347 2.826905 3.682261 4.707020 5.885209 34 H 4.664424 2.621644 1.920090 2.500079 3.033652 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928192 5.585005 5.825544 4.937371 5.690472 37 H 8.663988 6.453027 6.799797 6.301032 7.018437 38 H 10.278391 8.231771 8.528938 8.252395 8.813455 39 H 9.030718 7.162968 6.898043 7.032285 7.137721 40 H 7.144152 5.016949 4.583660 4.572018 4.725259 41 H 4.483907 3.885450 2.719273 3.784176 3.663074 42 H 5.422495 6.151550 5.412470 6.114833 6.040426 43 H 4.452458 5.044188 4.676144 5.091803 5.453724 44 H 2.650111 1.086790 2.180973 2.666814 4.136519 45 H 3.277787 1.087552 2.157062 2.841495 4.207093 46 H 6.166502 4.169161 2.767309 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586122 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018465 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195789 4.258154 1.427686 2.792063 24 C 5.520993 4.935161 3.752754 2.447906 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727611 10.276215 6.743218 27 C 4.831428 7.193725 6.540892 10.560145 7.378071 28 C 6.074134 8.471125 7.884687 11.904874 8.754095 29 C 6.521386 8.909126 8.511751 12.921320 9.526841 30 C 5.825331 8.127931 7.909871 12.698399 9.050876 31 C 4.495997 6.775071 6.558803 11.439560 7.717103 32 H 7.044168 8.467673 7.696372 10.057617 7.993659 33 H 5.482364 7.202623 7.028128 11.452153 8.018995 34 H 2.496702 4.242062 3.231405 7.103539 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821535 2.724494 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872350 4.619221 2.667327 3.396753 40 H 3.755208 4.025701 2.674451 4.583195 2.142991 41 H 4.854062 7.113357 6.283600 9.830541 6.939756 42 H 7.578838 9.968891 9.583966 13.944743 10.595664 43 H 6.468630 8.673097 8.597228 13.567623 9.808977 44 H 3.048893 4.665119 4.601948 9.545426 5.747013 45 H 2.623886 3.921989 3.447470 7.860558 4.309526 46 H 2.745583 4.788896 4.146494 8.476600 5.019940 47 H 2.700004 4.528832 4.396401 9.376481 5.559561 48 H 3.427346 5.714992 5.377461 10.154030 6.478002 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012779 9.055343 9.014337 7.910054 6.698285 27 C 8.711432 9.628101 9.391614 8.171425 7.077102 28 C 10.088314 11.009981 10.756328 9.517846 8.443350 29 C 10.818265 11.836999 11.712190 10.533784 9.381840 30 C 10.271392 11.383829 11.419645 10.339535 9.106169 31 C 8.914027 10.045517 10.136027 9.105262 7.844607 32 H 8.885847 9.449525 9.194985 8.331383 7.694782 33 H 8.971379 10.023939 10.224381 9.401905 8.275143 34 H 5.160358 6.037541 5.860439 4.727892 3.549552 35 H 6.797831 8.060858 8.379134 7.515102 6.143214 36 H 2.914577 4.237208 5.264652 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296129 9.100738 8.731262 7.454504 6.457848 42 H 11.893303 12.903491 12.753141 11.555283 10.422619 43 H 10.977771 12.140537 12.261843 11.232132 9.968857 44 H 6.694145 7.868463 8.214027 7.466055 6.219083 45 H 5.285882 6.338293 6.570749 5.815799 4.650871 46 H 6.373855 7.347622 7.216216 6.058029 4.837771 47 H 6.757783 7.899576 8.039819 7.069668 5.768743 48 H 7.786305 8.873270 8.855668 7.735922 6.465840 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174314 5.768811 6.330403 6.324683 33 H 3.350761 4.241789 4.665125 4.386000 3.517381 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032101 36 H 7.235585 8.262401 9.532879 9.935549 9.105927 37 H 8.310939 9.147187 10.505879 11.120030 10.450245 38 H 10.030590 10.650342 12.032908 12.827350 12.325739 39 H 8.136474 8.216091 9.514989 10.625632 10.571184 40 H 5.880824 6.139332 7.486922 8.480712 8.301508 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252792 45 H 3.444674 4.433482 5.669940 6.125341 5.452812 46 H 3.359566 3.615941 4.721679 5.487564 5.324596 47 H 3.997810 4.616200 5.527936 5.915381 5.449043 48 H 2.664454 3.042318 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335161 5.210200 0.000000 35 H 2.797453 7.017049 4.408721 3.506187 0.000000 36 H 7.756718 9.312511 8.044120 5.277448 5.197338 37 H 9.075181 9.309861 9.029020 5.700681 6.818903 38 H 10.973177 10.250839 10.820487 7.063425 8.932385 39 H 9.408816 8.362842 9.784326 4.992121 8.045136 40 H 7.096837 7.194218 7.758523 2.737932 5.590525 41 H 3.357738 5.078003 4.935942 3.150640 4.414764 42 H 3.376615 7.020058 5.159079 6.903258 5.942122 43 H 2.128750 7.008722 3.760250 6.533407 4.522530 44 H 2.962871 5.150192 2.558227 3.528474 2.456103 45 H 4.131930 4.666076 3.717794 2.380888 3.252350 46 H 4.351813 7.433065 6.367174 2.574661 3.053682 47 H 4.501209 8.585468 6.689748 3.864964 2.512795 48 H 3.200027 7.614889 5.754176 3.670516 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278098 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294788 4.942074 4.287950 0.000000 40 H 4.757106 4.283379 4.941616 2.468956 0.000000 41 H 8.186651 8.843707 10.146971 7.394871 5.468615 42 H 10.990620 12.198413 13.898523 11.608692 9.502205 43 H 9.597986 11.071238 13.048312 11.517940 9.210491 44 H 5.527617 6.688021 8.668001 8.014658 5.811877 45 H 4.821190 5.458708 7.180106 6.351059 4.310292 46 H 5.805915 6.817172 8.371376 6.278958 3.955937 47 H 5.431180 6.953932 8.829554 7.477596 5.104213 48 H 6.719097 8.079161 9.864369 7.988300 5.618676 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233622 4.705343 0.000000 45 H 4.475073 7.182251 6.118873 1.768489 0.000000 46 H 3.380058 6.439961 6.187647 4.649091 4.322118 47 H 4.729274 6.819614 6.074928 4.773344 4.901184 48 H 3.322475 5.107261 4.707021 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676660391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278374162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000029 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2957. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2957. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2227 1324. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000431 0.000001511 -0.000000163 2 9 0.000001320 0.000001695 0.000000605 3 9 0.000000361 0.000000346 0.000000185 4 8 -0.000000115 -0.000000197 0.000000005 5 7 0.000001446 -0.000000269 0.000000674 6 7 0.000001291 -0.000001021 0.000000701 7 7 0.000002369 -0.000000695 0.000001047 8 7 -0.000000830 0.000000112 -0.000000140 9 7 -0.000002404 -0.000003374 -0.000001133 10 6 0.000001939 -0.000001237 0.000000934 11 6 0.000002025 -0.000000119 0.000000990 12 6 0.000001053 0.000000256 0.000000467 13 6 0.000000298 0.000000466 0.000000141 14 6 -0.000000106 0.000001162 -0.000000090 15 6 -0.000000776 0.000001279 -0.000000382 16 6 -0.000000133 0.000000715 0.000000006 17 6 -0.000000457 0.000000671 -0.000000224 18 6 -0.000000562 0.000000046 -0.000000688 19 6 -0.000002036 -0.000002818 -0.000000894 20 6 -0.000001161 -0.000000648 -0.000000584 21 6 -0.000001180 -0.000000850 -0.000000661 22 6 -0.000001621 -0.000001510 -0.000000647 23 6 -0.000001782 -0.000002077 -0.000000871 24 6 -0.000001790 -0.000001833 -0.000000992 25 6 -0.000001492 -0.000001146 -0.000000673 26 6 0.000000625 0.000000732 0.000000240 27 6 0.000000306 0.000000422 0.000000241 28 6 0.000000658 0.000000663 0.000000226 29 6 0.000001059 0.000001295 0.000000514 30 6 0.000001274 0.000001638 0.000000668 31 6 0.000001132 0.000001325 0.000000486 32 1 0.000002006 -0.000001853 0.000000963 33 1 0.000002285 0.000000534 0.000001057 34 1 -0.000000347 -0.000000315 -0.000000210 35 1 0.000000224 0.000001596 0.000000113 36 1 -0.000000742 0.000000756 -0.000000271 37 1 -0.000000955 -0.000000498 -0.000000427 38 1 -0.000001536 -0.000001729 -0.000000676 39 1 -0.000001946 -0.000002281 -0.000000912 40 1 -0.000001397 -0.000001041 -0.000000558 41 1 -0.000000008 -0.000000068 0.000000004 42 1 0.000001266 0.000001490 0.000000572 43 1 0.000001688 0.000002114 0.000000781 44 1 0.000001245 0.000000715 0.000000581 45 1 0.000000710 -0.000000116 0.000000308 46 1 -0.000001116 0.000000826 -0.000000520 47 1 -0.000001064 0.000001790 -0.000000516 48 1 -0.000000592 0.000001544 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000048 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= 1.59D-11 DEPred=-5.57D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.59279388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 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-0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00512 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.630515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900713 8.092325 6.695109 2 9 0 -1.721955 11.017699 3.033557 3 9 0 2.311689 9.208272 -0.085579 4 8 0 1.182237 8.320731 4.471599 5 7 0 1.081369 11.279546 4.988726 6 7 0 2.355781 11.068414 5.374978 7 7 0 2.181683 13.006239 4.224072 8 7 0 -0.474761 7.323555 6.509812 9 7 0 3.565051 4.010499 12.040667 10 6 0 2.971507 12.130643 4.894072 11 6 0 0.999565 12.431915 4.301554 12 6 0 0.044958 10.310233 5.235649 13 6 0 0.064274 9.133280 4.230945 14 6 0 -1.252578 8.310141 4.388835 15 6 0 -1.247069 7.079946 3.480831 16 6 0 -1.420924 7.886527 5.817143 17 6 0 -2.169429 7.369998 8.065351 18 6 0 -0.874230 7.027279 7.792972 19 6 0 2.814057 4.523543 11.322358 20 6 0 0.071307 6.388395 8.713539 21 6 0 -0.192548 6.308608 10.084391 22 6 0 0.700496 5.696696 10.942107 23 6 0 1.887080 5.154627 10.438766 24 6 0 2.164372 5.234349 9.071822 25 6 0 1.261869 5.845934 8.221754 26 6 0 0.183829 9.635116 2.804464 27 6 0 1.217021 9.191708 1.985638 28 6 0 1.306614 9.651804 0.684948 29 6 0 0.400635 10.547839 0.149004 30 6 0 -0.631541 11.001388 0.958235 31 6 0 -0.717795 10.539221 2.255851 32 1 0 4.028127 12.282186 5.038581 33 1 0 0.071170 12.800422 3.897869 34 1 0 1.026355 7.880767 5.322897 35 1 0 -2.084115 8.960741 4.117924 36 1 0 -2.727417 7.222503 8.973541 37 1 0 -1.096391 6.741441 10.489475 38 1 0 0.491441 5.641139 12.000460 39 1 0 3.081884 4.815651 8.684636 40 1 0 1.469398 5.902973 7.163662 41 1 0 1.944197 8.496033 2.372384 42 1 0 0.507747 10.882980 -0.871673 43 1 0 -1.364391 11.708288 0.598511 44 1 0 -0.909890 10.827907 5.198358 45 1 0 0.190810 9.913852 6.237836 46 1 0 -0.389445 6.452573 3.715231 47 1 0 -2.156655 6.498613 3.621139 48 1 0 -1.184036 7.378470 2.435950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832623 0.000000 3 F 8.625091 5.410482 0.000000 4 O 4.654744 4.216151 4.778207 0.000000 5 N 5.378392 3.427809 5.617155 3.005358 0.000000 6 N 6.183088 4.702420 5.768861 3.121388 1.348293 7 N 7.488879 4.539824 5.745828 4.797305 2.185601 8 N 2.551585 5.223652 7.403760 2.809683 4.514988 9 N 9.329651 12.577015 13.252683 9.030320 10.427732 10 C 7.350830 5.169985 5.811415 4.230295 2.075077 11 C 6.306608 3.318809 5.600043 4.118751 1.344191 12 C 3.965616 2.910618 5.887942 2.415635 1.440378 13 C 3.993349 2.859263 4.867122 1.402851 2.493024 14 C 2.843008 3.063978 5.790597 2.436244 3.824205 15 C 3.753802 3.991424 5.469352 2.902188 5.033092 16 C 1.732902 4.200382 7.107851 2.962342 4.296548 17 C 1.712920 6.230964 9.481421 5.005258 5.942885 18 C 2.538949 6.268503 8.773733 4.115045 5.456184 19 C 8.173508 11.465325 12.342612 8.000898 9.421288 20 C 3.976222 7.543768 9.507655 4.791883 6.230395 21 C 4.690740 8.615619 10.867730 6.118996 7.231798 22 C 6.061744 9.834963 11.684903 6.998936 8.170436 23 C 6.750407 10.111274 11.286016 6.791767 8.238127 24 C 6.282665 9.220159 9.983575 5.626046 7.374889 25 C 4.970313 7.909978 9.023261 4.493843 6.325282 26 C 5.199204 2.365593 3.614185 2.346011 2.877625 27 C 6.351652 3.615239 2.342758 2.634352 3.660055 28 C 7.500374 4.068644 1.341867 4.015713 4.606819 29 C 7.731748 3.612035 2.345549 4.925011 4.941831 30 C 6.820814 2.344404 3.601030 4.776969 4.388198 31 C 5.519007 1.357241 4.053578 3.666246 3.354650 32 H 8.264855 6.219525 6.217083 4.910568 3.113062 33 H 6.230796 2.672159 5.813031 4.650943 2.126861 34 H 4.165283 4.757586 5.715415 0.970864 3.415611 35 H 2.839518 2.353314 6.087183 3.347201 4.019383 36 H 2.444969 7.120244 10.554787 6.062918 6.844355 37 H 4.413352 8.617913 11.381214 6.625793 7.456224 38 H 6.757350 10.686996 12.732246 8.021294 9.016877 39 H 7.105370 9.668348 9.838953 5.800338 7.709977 40 H 4.910262 7.307730 8.011614 3.629769 5.812784 41 H 6.505542 4.498513 2.585328 2.240093 3.916332 42 H 8.755658 4.498949 2.583950 5.964111 5.901744 43 H 7.252859 2.556210 4.497958 5.741225 5.043763 44 H 3.699601 2.319878 6.397014 3.345311 2.052569 45 H 3.617261 3.891600 6.706829 2.576927 2.053897 46 H 4.227874 4.804231 5.416287 2.555835 5.204301 47 H 3.541585 4.577811 6.406880 3.897640 5.934005 48 H 4.647257 3.726993 4.682562 3.260517 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676391 0.000000 9 N 9.783042 11.997341 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833414 0.000000 11 C 2.202429 1.316532 5.757203 11.721596 2.080961 12 C 2.436012 3.585712 3.288441 9.918970 3.463417 13 C 3.210071 4.413986 2.959544 9.974471 4.227992 14 C 4.647666 5.820191 2.465137 10.012343 5.717901 15 C 5.698789 6.886922 3.135368 10.288284 6.730763 16 C 4.958167 6.459729 1.300751 8.866554 6.177219 17 C 6.433811 8.090414 2.300817 7.744264 7.690902 18 C 5.710556 7.604184 1.376173 6.844785 7.016954 19 C 8.855319 11.078884 6.466605 1.158954 9.960704 20 C 6.186065 8.270723 2.455428 5.378700 7.481504 21 C 7.164378 9.210786 3.726577 4.819530 8.417051 22 C 7.911274 10.037695 4.865504 3.500824 9.117669 23 C 7.799648 10.017835 5.071411 2.586639 8.976882 24 C 6.909386 9.159872 4.230095 3.503391 8.103329 25 C 6.047734 8.252120 2.851314 4.822609 7.313952 26 C 3.657767 4.167874 4.416635 11.330332 4.285471 27 C 4.038121 4.526787 5.178830 11.552565 4.491608 28 C 5.010381 4.954127 6.520973 12.879332 5.160740 29 C 5.603962 5.081538 7.184860 13.934202 5.624083 30 C 5.332560 4.753877 6.661160 13.758786 5.454171 31 C 4.410881 4.285678 5.338143 12.518371 4.806639 32 H 2.093596 2.144069 6.857736 10.847324 1.077169 33 H 3.225081 2.145468 6.092321 12.480990 3.138945 34 H 3.454154 5.367742 1.993139 8.157964 4.693501 35 H 5.072982 5.879995 3.315348 10.917318 6.017474 36 H 7.319808 8.950324 3.339854 7.701908 8.556263 37 H 7.536463 9.447155 4.069766 5.620791 8.769255 38 H 8.765164 10.843146 5.823340 3.479609 9.938065 39 H 7.111829 9.369776 4.865097 3.484919 8.239518 40 H 5.537766 7.720422 2.495060 5.635459 6.796414 41 H 3.975187 4.881301 4.934002 10.780671 4.541439 42 H 6.516921 5.768614 8.253554 14.943447 6.393011 43 H 6.088001 5.234884 7.413556 14.645077 6.118025 44 H 3.279276 3.905405 3.766927 10.645156 4.105478 45 H 2.600892 4.193050 2.688233 8.939123 3.801596 46 H 5.621122 7.058339 2.928408 9.534917 6.702697 47 H 6.657411 7.844354 3.442924 10.479364 7.722575 48 H 5.897786 6.796854 4.135510 11.231547 6.774515 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429394 1.547585 0.000000 14 C 4.697742 2.530031 1.560957 0.000000 15 C 5.862126 3.896597 2.549211 1.529013 0.000000 16 C 5.368084 2.891591 2.505241 1.499285 2.477731 17 C 7.059156 4.642812 4.775067 3.904005 4.685371 18 C 6.701582 4.261760 4.243120 3.657463 4.328550 19 C 10.729697 8.843173 8.893768 8.885358 9.193339 20 C 7.539987 5.241873 5.256243 4.914148 5.440367 21 C 8.506305 6.291241 6.504427 6.129369 6.731566 22 C 9.463062 7.367368 7.566676 7.320517 7.834349 23 C 9.560961 7.552887 7.595350 7.511084 7.870361 24 C 8.713047 6.706172 6.560958 6.562501 6.804656 25 C 7.668893 5.507056 5.307300 5.204425 5.503990 26 C 3.275483 2.527000 1.516899 2.515761 3.005634 27 C 3.988696 3.631446 2.524607 3.556885 3.573077 28 C 4.571995 4.768038 3.792937 4.697691 4.577414 29 C 4.599144 5.104597 4.333169 5.071150 5.083531 30 C 3.985561 4.385386 3.832051 4.404260 4.703198 31 C 3.273609 3.084384 2.547410 3.131199 3.707734 32 H 3.120548 4.448940 5.126403 6.639665 7.570837 33 H 1.077347 2.826904 3.682243 4.707014 5.885195 34 H 4.664419 2.621651 1.920091 2.500074 3.033641 35 H 4.646702 2.757424 2.158268 1.090012 2.154976 36 H 7.928166 5.584977 5.825532 4.937371 5.690484 37 H 8.663999 6.453033 6.799797 6.301034 7.018431 38 H 10.278423 8.231795 8.528944 8.252395 8.813436 39 H 9.030777 7.163020 6.898061 7.032278 7.137678 40 H 7.144192 5.016991 4.583676 4.572010 4.725220 41 H 4.483882 3.885449 2.719273 3.784178 3.663078 42 H 5.422487 6.151552 5.412470 6.114833 6.040426 43 H 4.452465 5.044191 4.676144 5.091803 5.453722 44 H 2.650116 1.086790 2.180973 2.666816 4.136520 45 H 3.277790 1.087552 2.157062 2.841490 4.207089 46 H 6.166494 4.169162 2.767312 2.156224 1.088145 47 H 6.754906 4.688516 3.499409 2.165259 1.088569 48 H 5.812563 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425180 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530729 1.466170 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447043 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520990 4.935161 3.752753 2.447906 2.416839 25 C 4.140478 3.757798 2.478376 3.711030 1.397696 26 C 3.835236 6.192376 5.727610 10.276224 6.743221 27 C 4.831427 7.193718 6.540888 10.560143 7.378067 28 C 6.074133 8.471119 7.884683 11.904870 8.754090 29 C 6.521385 8.909122 8.511749 12.921322 9.526841 30 C 5.825330 8.127927 7.909872 12.698411 9.050881 31 C 4.495996 6.775065 6.558805 11.439576 7.717110 32 H 7.044156 8.467622 7.696351 10.057651 7.993654 33 H 5.482365 7.202618 7.028144 11.452213 8.019026 34 H 2.496695 4.242048 3.231398 7.103545 3.825669 35 H 2.116862 4.256750 4.325284 9.776742 5.690561 36 H 3.480042 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724494 2.720696 4.572130 2.154555 38 H 6.850717 5.055123 4.635666 2.665219 3.396874 39 H 6.158577 5.872350 4.619220 2.667327 3.396753 40 H 3.755204 4.025701 2.674450 4.583196 2.142991 41 H 4.854061 7.113350 6.283593 9.830531 6.939748 42 H 7.578837 9.968887 9.583964 13.944744 10.595663 43 H 6.468630 8.673093 8.597231 13.567640 9.808984 44 H 3.048897 4.665107 4.601964 9.545478 5.747044 45 H 2.623875 3.921955 3.447472 7.860612 4.309552 46 H 2.745579 4.788899 4.146477 8.476553 5.019910 47 H 2.700007 4.528851 4.396395 9.376441 5.559541 48 H 3.427346 5.715000 5.377453 10.153994 6.477983 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012781 9.055348 9.014345 7.910062 6.698291 27 C 8.711427 9.628096 9.391611 8.171424 7.077101 28 C 10.088309 11.009976 10.756324 9.517842 8.443346 29 C 10.818265 11.837000 11.712192 10.533785 9.381840 30 C 10.271399 11.383838 11.419655 10.339544 9.106175 31 C 8.914035 10.045528 10.136041 9.105275 7.844617 32 H 8.885828 9.449519 9.195008 8.331424 7.694811 33 H 8.971414 10.023985 10.224434 9.401955 8.275183 34 H 5.160352 6.037538 5.860443 4.727901 3.549561 35 H 6.797836 8.060864 8.379137 7.515102 6.143212 36 H 2.914576 4.237208 5.264653 5.281289 4.286552 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150208 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138018 1.079759 41 H 8.296117 9.100726 8.731252 7.454497 6.457842 42 H 11.893302 12.903491 12.753141 11.555282 10.422618 43 H 10.977781 12.140550 12.261857 11.232144 9.968865 44 H 6.694174 7.868502 8.214075 7.466104 6.219125 45 H 5.285900 6.338324 6.570796 5.815856 4.650920 46 H 6.373829 7.347588 7.216172 6.057980 4.837727 47 H 6.757769 7.899554 8.039783 7.069624 5.768705 48 H 7.786290 8.873248 8.855636 7.735884 6.465806 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174638 5.174343 5.768853 6.330451 6.324727 33 H 3.350730 4.241747 4.665081 4.385961 3.517353 34 H 3.182781 3.590573 4.972493 5.854397 5.615796 35 H 2.706202 3.936685 4.874416 4.944207 4.032102 36 H 7.235576 8.262393 9.532873 9.935543 9.105921 37 H 8.310940 9.147181 10.505874 11.120031 10.450252 38 H 10.030595 10.650336 12.032903 12.827352 12.325749 39 H 8.136485 8.216091 9.514986 10.625633 10.571194 40 H 5.880832 6.139333 7.486920 8.480711 8.301512 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889585 4.185985 5.164008 5.224164 4.252789 45 H 3.444675 4.433485 5.669943 6.125344 5.452814 46 H 3.359572 3.615949 4.721685 5.487569 5.324599 47 H 3.997809 4.616202 5.527935 5.915377 5.449038 48 H 2.664453 3.042317 3.799657 4.217370 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771073 0.000000 33 H 2.903742 4.150578 0.000000 34 H 4.417716 5.335162 5.210191 0.000000 35 H 2.797453 7.017058 4.408722 3.506184 0.000000 36 H 7.756710 9.312447 8.044111 5.277434 5.197338 37 H 9.075188 9.309822 9.029049 5.700670 6.818911 38 H 10.973189 10.250825 10.820534 7.063421 8.932392 39 H 9.408831 8.362908 9.784381 4.992136 8.045134 40 H 7.096846 7.194263 7.758560 2.737950 5.590520 41 H 3.357738 5.078024 4.935899 3.150637 4.414766 42 H 3.376615 7.020111 5.159041 6.903256 5.942123 43 H 2.128750 7.008768 3.760233 6.533407 4.522530 44 H 2.962868 5.150191 2.558236 3.528483 2.456105 45 H 4.131931 4.666070 3.717802 2.380900 3.252343 46 H 4.351816 7.433074 6.367159 2.574649 3.053682 47 H 4.501205 8.585475 6.689737 3.864956 2.512793 48 H 3.200026 7.614904 5.754156 3.670503 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278096 0.000000 38 H 4.692974 2.452540 0.000000 39 H 6.294790 4.942074 4.287951 0.000000 40 H 4.757107 4.283379 4.941616 2.468956 0.000000 41 H 8.186643 8.843694 10.146958 7.394867 5.468614 42 H 10.990615 12.198413 13.898524 11.608691 9.502203 43 H 9.597980 11.071249 13.048327 11.517952 9.210497 44 H 5.527598 6.688042 8.668038 8.014713 5.811919 45 H 4.821150 5.458710 7.180132 6.351125 4.310347 46 H 5.805921 6.817154 8.371344 6.278903 3.955886 47 H 5.431205 6.953931 8.829535 7.477543 5.104167 48 H 6.719110 8.079155 9.864350 7.988253 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644306 6.233619 4.705341 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380067 6.439965 6.187649 4.649094 4.322116 47 H 4.729278 6.819610 6.074922 4.773346 4.901179 48 H 3.322474 5.107259 4.707019 4.427716 4.772075 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673190484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8274904238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000044 0.000015 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1367 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 1556. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000131 0.000001339 -0.000000080 2 9 0.000001320 0.000001717 0.000000632 3 9 0.000000380 0.000000334 0.000000166 4 8 -0.000000115 -0.000000185 -0.000000077 5 7 0.000001592 -0.000000343 0.000000703 6 7 0.000001354 -0.000001063 0.000000559 7 7 0.000002412 -0.000000628 0.000001185 8 7 -0.000000605 0.000000194 -0.000000351 9 7 -0.000002417 -0.000003314 -0.000001125 10 6 0.000001870 -0.000001301 0.000000897 11 6 0.000002082 0.000000016 0.000001008 12 6 0.000000861 0.000000153 0.000000415 13 6 0.000000380 0.000000406 0.000000136 14 6 -0.000000120 0.000001130 -0.000000039 15 6 -0.000000746 0.000001378 -0.000000320 16 6 -0.000000397 0.000000849 -0.000000307 17 6 -0.000000726 0.000000598 -0.000000318 18 6 -0.000000910 0.000000127 -0.000000208 19 6 -0.000002130 -0.000002803 -0.000001013 20 6 -0.000001130 -0.000000690 -0.000000458 21 6 -0.000001172 -0.000000915 -0.000000524 22 6 -0.000001420 -0.000001589 -0.000000749 23 6 -0.000001863 -0.000002012 -0.000000873 24 6 -0.000001715 -0.000001921 -0.000000690 25 6 -0.000001418 -0.000001176 -0.000000639 26 6 0.000000560 0.000000761 0.000000339 27 6 0.000000442 0.000000370 0.000000063 28 6 0.000000546 0.000000681 0.000000373 29 6 0.000001124 0.000001294 0.000000482 30 6 0.000001375 0.000001639 0.000000534 31 6 0.000000987 0.000001391 0.000000529 32 1 0.000001978 -0.000001845 0.000000915 33 1 0.000002237 0.000000531 0.000001064 34 1 -0.000000317 -0.000000360 -0.000000106 35 1 0.000000227 0.000001642 0.000000092 36 1 -0.000000651 0.000000757 -0.000000383 37 1 -0.000000937 -0.000000489 -0.000000452 38 1 -0.000001523 -0.000001708 -0.000000745 39 1 -0.000001982 -0.000002246 -0.000000915 40 1 -0.000001378 -0.000001019 -0.000000726 41 1 -0.000000022 -0.000000090 -0.000000024 42 1 0.000001249 0.000001487 0.000000610 43 1 0.000001696 0.000002116 0.000000807 44 1 0.000001158 0.000000722 0.000000557 45 1 0.000000769 -0.000000101 0.000000380 46 1 -0.000001077 0.000000817 -0.000000518 47 1 -0.000001082 0.000001765 -0.000000502 48 1 -0.000000614 0.000001584 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.50D-11 DEPred=-1.63D-11 R= 9.20D-01 Trust test= 9.20D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.27073807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13447 0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11575 D5 1.20419 -0.00000 0.00000 -0.00002 -0.00002 1.20417 D6 -0.89367 -0.00000 0.00000 -0.00002 -0.00002 -0.89369 D7 -2.97415 -0.00000 0.00000 -0.00002 -0.00002 -2.97417 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37708 0.00000 0.00000 0.00002 0.00002 -1.37706 D15 2.76818 0.00000 0.00000 0.00003 0.00003 2.76821 D16 0.71941 0.00000 0.00000 0.00003 0.00003 0.71943 D17 1.67887 0.00000 0.00000 0.00003 0.00003 1.67890 D18 -0.45905 0.00000 0.00000 0.00003 0.00003 -0.45902 D19 -2.50783 0.00000 0.00000 0.00003 0.00003 -2.50780 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 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D84 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01344 D89 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 -0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12052 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 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 0.000037 0.000004 NO Predicted change in Energy=-2.114120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900738 8.092261 6.695080 2 9 0 -1.721937 11.017718 3.033586 3 9 0 2.311670 9.208282 -0.085594 4 8 0 1.182230 8.320697 4.471579 5 7 0 1.081390 11.279516 4.988730 6 7 0 2.355812 11.068363 5.374937 7 7 0 2.181694 13.006223 4.224095 8 7 0 -0.474765 7.323551 6.509807 9 7 0 3.565070 4.010589 12.040702 10 6 0 2.971532 12.130601 4.894044 11 6 0 0.999574 12.431906 4.301596 12 6 0 0.044978 10.310204 5.235657 13 6 0 0.064276 9.133263 4.230941 14 6 0 -1.252585 8.310137 4.388827 15 6 0 -1.247094 7.079952 3.480809 16 6 0 -1.420933 7.886507 5.817131 17 6 0 -2.169454 7.369939 8.065325 18 6 0 -0.874242 7.027256 7.792960 19 6 0 2.814071 4.523612 11.322383 20 6 0 0.071301 6.388394 8.713536 21 6 0 -0.192559 6.308614 10.084387 22 6 0 0.700491 5.696725 10.942112 23 6 0 1.887086 5.154671 10.438781 24 6 0 2.164384 5.234386 9.071839 25 6 0 1.261875 5.845949 8.221761 26 6 0 0.183829 9.635114 2.804465 27 6 0 1.217011 9.191704 1.985628 28 6 0 1.306604 9.651817 0.684944 29 6 0 0.400634 10.547871 0.149017 30 6 0 -0.631532 11.001422 0.958259 31 6 0 -0.717786 10.539239 2.255869 32 1 0 4.028157 12.282132 5.038525 33 1 0 0.071170 12.800433 3.897949 34 1 0 1.026354 7.880738 5.322881 35 1 0 -2.084115 8.960749 4.117926 36 1 0 -2.727448 7.222423 8.973507 37 1 0 -1.096411 6.741438 10.489462 38 1 0 0.491433 5.641175 12.000465 39 1 0 3.081905 4.815702 8.684660 40 1 0 1.469408 5.902983 7.163670 41 1 0 1.944181 8.496014 2.372361 42 1 0 0.507745 10.883025 -0.871656 43 1 0 -1.364375 11.708336 0.598548 44 1 0 -0.909868 10.827884 5.198384 45 1 0 0.190841 9.913813 6.237839 46 1 0 -0.389472 6.452570 3.715194 47 1 0 -2.156684 6.498625 3.621117 48 1 0 -1.184068 7.378489 2.435931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625094 5.410482 0.000000 4 O 4.654757 4.216151 4.778208 0.000000 5 N 5.378436 3.427793 5.617149 3.005366 0.000000 6 N 6.183145 4.702396 5.768817 3.121381 1.348293 7 N 7.488919 4.539802 5.745839 4.797326 2.185601 8 N 2.551584 5.223640 7.403766 2.809681 4.514970 9 N 9.329650 12.576980 13.252700 9.030314 10.427668 10 C 7.350883 5.169957 5.811382 4.230301 2.075077 11 C 6.306641 3.318794 5.600070 4.118774 1.344191 12 C 3.965657 2.910615 5.887940 2.415636 1.440378 13 C 3.993366 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063978 5.790597 2.436244 3.824204 15 C 3.753778 3.991426 5.469352 2.902187 5.033090 16 C 1.732903 4.200381 7.107853 2.962345 4.296555 17 C 1.712920 6.230968 9.481427 5.005271 5.942913 18 C 2.538949 6.268493 8.773740 4.115050 5.456182 19 C 8.173507 11.465292 12.342629 8.000892 9.421230 20 C 3.976222 7.543750 9.507666 4.791884 6.230372 21 C 4.690739 8.615594 10.867739 6.118998 7.231773 22 C 6.061743 9.834933 11.684915 6.998935 8.170398 23 C 6.750406 10.111245 11.286032 6.791763 8.238078 24 C 6.282665 9.220136 9.983593 5.626040 7.374839 25 C 4.970313 7.909961 9.023276 4.493839 6.325244 26 C 5.199215 2.365593 3.614185 2.346011 2.877618 27 C 6.351659 3.615239 2.342758 2.634353 3.660051 28 C 7.500378 4.068644 1.341868 4.015713 4.606810 29 C 7.731754 3.612035 2.345549 4.925012 4.941817 30 C 6.820823 2.344404 3.601030 4.776970 4.388181 31 C 5.519019 1.357241 4.053578 3.666246 3.354635 32 H 8.264913 6.219494 6.217031 4.910569 3.113061 33 H 6.230816 2.672158 5.813088 4.650972 2.126861 34 H 4.165299 4.757585 5.715419 0.970864 3.415608 35 H 2.839519 2.353314 6.087182 3.347200 4.019379 36 H 2.444969 7.120251 10.554793 6.062932 6.844392 37 H 4.413349 8.617885 11.381220 6.625797 7.456208 38 H 6.757348 10.686961 12.732256 8.021295 9.016839 39 H 7.105370 9.668327 9.838973 5.800329 7.709920 40 H 4.910263 7.307720 8.011631 3.629761 5.812747 41 H 6.505548 4.498513 2.585328 2.240094 3.916334 42 H 8.755662 4.498949 2.583950 5.964111 5.901728 43 H 7.252869 2.556211 4.497958 5.741225 5.043744 44 H 3.699635 2.319880 6.397018 3.345311 2.052568 45 H 3.617317 3.891601 6.706824 2.576925 2.053898 46 H 4.227856 4.804230 5.416282 2.555830 5.204300 47 H 3.541545 4.577815 6.406882 3.897637 5.934004 48 H 4.647234 3.726993 4.682565 3.260519 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676378 0.000000 9 N 9.782990 11.997270 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833356 0.000000 11 C 2.202429 1.316532 5.757184 11.721523 2.080961 12 C 2.436013 3.585712 3.288417 9.918912 3.463417 13 C 3.210059 4.413993 2.959536 9.974452 4.227988 14 C 4.647661 5.820192 2.465139 10.012347 5.717898 15 C 5.698778 6.886926 3.135388 10.288327 6.730757 16 C 4.958180 6.459736 1.300751 8.866555 6.177230 17 C 6.433861 8.090441 2.300817 7.744263 7.690946 18 C 5.710572 7.604183 1.376174 6.844785 7.016967 19 C 8.855274 11.078821 6.466606 1.158954 9.960654 20 C 6.186061 8.270702 2.455429 5.378699 7.481497 21 C 7.164380 9.210759 3.726575 4.819529 8.417047 22 C 7.911259 10.037653 4.865503 3.500823 9.117649 23 C 7.799614 10.017784 5.071412 2.586639 8.976844 24 C 6.909342 9.159824 4.230098 3.503391 8.103286 25 C 6.047703 8.252086 2.851318 4.822609 7.313924 26 C 3.657737 4.167876 4.416631 11.330319 4.285450 27 C 4.038085 4.526798 5.178831 11.552568 4.491586 28 C 5.010337 4.954131 6.520975 12.879338 5.160706 29 C 5.603916 5.081528 7.184860 13.934198 5.624041 30 C 5.332519 4.753857 6.661155 13.758770 5.454129 31 C 4.410847 4.285664 5.338136 12.518349 4.806607 32 H 2.093596 2.144069 6.857733 10.847273 1.077169 33 H 3.225082 2.145468 6.092297 12.480910 3.138945 34 H 3.454146 5.367750 1.993140 8.157956 4.693501 35 H 5.072975 5.879989 3.315346 10.917314 6.017465 36 H 7.319870 8.950360 3.339854 7.701905 8.556319 37 H 7.536478 9.447134 4.069762 5.620790 8.769262 38 H 8.765153 10.843102 5.823338 3.479608 9.938047 39 H 7.111769 9.369721 4.865101 3.484920 8.239461 40 H 5.537727 7.720393 2.495067 5.635459 6.796382 41 H 3.975158 4.881323 4.934007 10.780683 4.541427 42 H 6.516873 5.768601 8.253555 14.943446 6.392964 43 H 6.087960 5.234855 7.413550 14.645054 6.117980 44 H 3.279279 3.905401 3.766894 10.645087 4.105479 45 H 2.600901 4.193049 2.688207 8.939054 3.801601 46 H 5.621111 7.058346 2.928437 9.534975 6.702692 47 H 6.657403 7.844357 3.442946 10.479417 7.722570 48 H 5.897769 6.796858 4.135528 11.231593 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429406 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862134 3.896597 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505243 1.499285 2.477731 17 C 7.059172 4.642832 4.775077 3.904006 4.685363 18 C 6.701571 4.261750 4.243119 3.657465 4.328561 19 C 10.729630 8.843119 8.893751 8.885362 9.193379 20 C 7.539957 5.241844 5.256235 4.914151 5.440391 21 C 8.506267 6.291211 6.504417 6.129368 6.731586 22 C 9.463011 7.367328 7.566662 7.320517 7.834376 23 C 9.560903 7.552839 7.595334 7.511088 7.870398 24 C 8.712996 6.706124 6.560944 6.562508 6.804698 25 C 7.668854 5.507016 5.307289 5.204432 5.504027 26 C 3.275498 2.526999 1.516899 2.515761 3.005634 27 C 3.988721 3.631445 2.524607 3.556885 3.573076 28 C 4.572016 4.768036 3.792937 4.697691 4.577414 29 C 4.599155 5.104595 4.333169 5.071151 5.083533 30 C 3.985561 4.385383 3.832051 4.404261 4.703201 31 C 3.273609 3.084381 2.547410 3.131200 3.707736 32 H 3.120547 4.448941 5.126395 6.639660 7.570827 33 H 1.077347 2.826905 3.682264 4.707021 5.885212 34 H 4.664426 2.621643 1.920090 2.500080 3.033653 35 H 4.646698 2.757425 2.158267 1.090012 2.154976 36 H 7.928188 5.585003 5.825544 4.937371 5.690473 37 H 8.663964 6.453010 6.799788 6.301029 7.018442 38 H 10.278367 8.231755 8.528930 8.252393 8.813462 39 H 9.030722 7.162968 6.898046 7.032288 7.137726 40 H 7.144162 5.016954 4.583666 4.572022 4.725262 41 H 4.483913 3.885450 2.719273 3.784177 3.663075 42 H 5.422496 6.151549 5.412470 6.114834 6.040428 43 H 4.452456 5.044188 4.676144 5.091804 5.453725 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207094 46 H 6.166505 4.169161 2.767309 2.156224 1.088145 47 H 6.754912 4.688517 3.499409 2.165259 1.088569 48 H 5.812574 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586122 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018465 2.496353 3.709270 1.398292 22 C 5.963306 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195788 4.258154 1.427686 2.792063 24 C 5.520993 4.935160 3.752754 2.447906 2.416839 25 C 4.140481 3.757796 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727610 10.276213 6.743217 27 C 4.831428 7.193725 6.540892 10.560145 7.378071 28 C 6.074135 8.471125 7.884687 11.904875 8.754095 29 C 6.521386 8.909127 8.511751 12.921319 9.526841 30 C 5.825331 8.127931 7.909870 12.698396 9.050874 31 C 4.495997 6.775070 6.558801 11.439557 7.717100 32 H 7.044170 8.467676 7.696372 10.057609 7.993658 33 H 5.482363 7.202617 7.028122 11.452139 8.018986 34 H 2.496704 4.242063 3.231406 7.103538 3.825671 35 H 2.116862 4.256750 4.325282 9.776738 5.690559 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821533 2.724495 2.720694 4.572130 2.154555 38 H 6.850714 5.055123 4.635665 2.665218 3.396874 39 H 6.158582 5.872348 4.619221 2.667327 3.396753 40 H 3.755210 4.025699 2.674451 4.583196 2.142991 41 H 4.854063 7.113359 6.283601 9.830543 6.939758 42 H 7.578838 9.968892 9.583966 13.944743 10.595664 43 H 6.468630 8.673096 8.597226 13.567619 9.808974 44 H 3.048891 4.665115 4.601942 9.545414 5.747005 45 H 2.623887 3.921989 3.447465 7.860546 4.309518 46 H 2.745583 4.788898 4.146497 8.476609 5.019946 47 H 2.700004 4.528834 4.396405 9.376490 5.559568 48 H 3.427346 5.714992 5.377464 10.154037 6.478006 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012774 9.055338 9.014335 7.910056 6.698287 27 C 8.711429 9.628098 9.391614 8.171429 7.077107 28 C 10.088311 11.009978 10.756329 9.517850 8.443355 29 C 10.818261 11.836994 11.712190 10.533788 9.381844 30 C 10.271386 11.383823 11.419642 10.339537 9.106171 31 C 8.914020 10.045510 10.136024 9.105263 7.844609 32 H 8.885836 9.449512 9.194979 8.331385 7.694787 33 H 8.971360 10.023919 10.224369 9.401901 8.275142 34 H 5.160355 6.037537 5.860438 4.727893 3.549555 35 H 6.797828 8.060856 8.379133 7.515103 6.143215 36 H 2.914577 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296127 9.100737 8.731263 7.454509 6.457853 42 H 11.893299 12.903487 12.753141 11.555287 10.422623 43 H 10.977764 12.140529 12.261839 11.232133 9.968859 44 H 6.694129 7.868448 8.214016 7.466050 6.219080 45 H 5.285867 6.338278 6.570738 5.815794 4.650869 46 H 6.373863 7.347630 7.216224 6.058036 4.837777 47 H 6.757792 7.899586 8.039827 7.069674 5.768748 48 H 7.786309 8.873275 8.855674 7.735928 6.465845 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174610 5.174308 5.768802 6.330393 6.324674 33 H 3.350767 4.241798 4.665135 4.386008 3.517387 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235585 8.262401 9.532880 9.935549 9.105927 37 H 8.310930 9.147181 10.505873 11.120022 10.450235 38 H 10.030583 10.650337 12.032904 12.827344 12.325730 39 H 8.136479 8.216097 9.514997 10.625639 10.571189 40 H 5.880831 6.139340 7.486931 8.480720 8.301515 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359567 3.615943 4.721680 5.487566 5.324597 47 H 3.997810 4.616201 5.527937 5.915382 5.449044 48 H 2.664454 3.042318 3.799660 4.217373 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771034 0.000000 33 H 2.903770 4.150578 0.000000 34 H 4.417716 5.335161 5.210202 0.000000 35 H 2.797453 7.017048 4.408721 3.506188 0.000000 36 H 7.756718 9.312515 8.044113 5.277450 5.197338 37 H 9.075170 9.309845 9.028994 5.700675 6.818898 38 H 10.973167 10.250821 10.820461 7.063421 8.932382 39 H 9.408820 8.362851 9.784328 4.992124 8.045138 40 H 7.096844 7.194232 7.758532 2.737940 5.590529 41 H 3.357738 5.077999 4.935950 3.150641 4.414765 42 H 3.376615 7.020046 5.159087 6.903258 5.942122 43 H 2.128750 7.008712 3.760254 6.533407 4.522530 44 H 2.962871 5.150192 2.558225 3.528473 2.456102 45 H 4.131930 4.666077 3.717793 2.380887 3.252351 46 H 4.351813 7.433065 6.367178 2.574663 3.053682 47 H 4.501209 8.585467 6.689750 3.864966 2.512795 48 H 3.200028 7.614887 5.754181 3.670518 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757103 4.283378 4.941616 2.468956 0.000000 41 H 8.186652 8.843702 10.146969 7.394879 5.468625 42 H 10.990620 12.198405 13.898517 11.608699 9.502214 43 H 9.597985 11.071227 13.048302 11.517944 9.210497 44 H 5.527613 6.688001 8.667982 8.014656 5.811880 45 H 4.821190 5.458689 7.180088 6.351057 4.310296 46 H 5.805916 6.817179 8.371385 6.278965 3.955941 47 H 5.431182 6.953941 8.829565 7.477601 5.104215 48 H 6.719098 8.079164 9.864375 7.988306 5.618680 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182250 6.118873 1.768489 0.000000 46 H 3.380059 6.439963 6.187648 4.649090 4.322119 47 H 4.729275 6.819615 6.074929 4.773343 4.901185 48 H 3.322475 5.107263 4.707022 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703520 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678389844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280103610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000060 -0.000016 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 1648. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000268 0.000001411 -0.000000110 2 9 0.000001318 0.000001682 0.000000621 3 9 0.000000355 0.000000337 0.000000188 4 8 -0.000000088 -0.000000237 -0.000000058 5 7 0.000001215 -0.000000224 0.000000679 6 7 0.000001380 -0.000001056 0.000000726 7 7 0.000002346 -0.000000743 0.000001111 8 7 -0.000000568 0.000000180 -0.000000332 9 7 -0.000002408 -0.000003399 -0.000001136 10 6 0.000001968 -0.000001130 0.000000854 11 6 0.000002096 -0.000000134 0.000000903 12 6 0.000000966 0.000000284 0.000000497 13 6 0.000000255 0.000000519 0.000000220 14 6 -0.000000064 0.000001064 -0.000000069 15 6 -0.000000764 0.000001275 -0.000000425 16 6 -0.000000356 0.000000946 -0.000000073 17 6 -0.000000545 0.000000797 -0.000000264 18 6 -0.000000824 -0.000000032 -0.000000434 19 6 -0.000002084 -0.000002761 -0.000000944 20 6 -0.000001132 -0.000000672 -0.000000604 21 6 -0.000001181 -0.000000840 -0.000000521 22 6 -0.000001619 -0.000001523 -0.000000655 23 6 -0.000001750 -0.000002106 -0.000000792 24 6 -0.000001756 -0.000001821 -0.000000961 25 6 -0.000001397 -0.000001205 -0.000000702 26 6 0.000000588 0.000000731 0.000000220 27 6 0.000000268 0.000000436 0.000000276 28 6 0.000000637 0.000000722 0.000000133 29 6 0.000001036 0.000001267 0.000000562 30 6 0.000001295 0.000001613 0.000000705 31 6 0.000001207 0.000001310 0.000000430 32 1 0.000002000 -0.000001871 0.000000974 33 1 0.000002322 0.000000512 0.000001083 34 1 -0.000000371 -0.000000303 -0.000000211 35 1 0.000000241 0.000001585 0.000000131 36 1 -0.000000723 0.000000726 -0.000000316 37 1 -0.000000965 -0.000000508 -0.000000445 38 1 -0.000001547 -0.000001723 -0.000000710 39 1 -0.000001946 -0.000002287 -0.000000934 40 1 -0.000001397 -0.000001040 -0.000000613 41 1 0.000000019 -0.000000094 0.000000031 42 1 0.000001270 0.000001485 0.000000586 43 1 0.000001695 0.000002112 0.000000781 44 1 0.000001342 0.000000719 0.000000596 45 1 0.000000701 -0.000000144 0.000000314 46 1 -0.000001111 0.000000821 -0.000000518 47 1 -0.000001067 0.000001788 -0.000000514 48 1 -0.000000589 0.000001532 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001114 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 0.000000045 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= 5.91D-11 DEPred=-2.11D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.64266965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.966576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900714 8.092319 6.695107 2 9 0 -1.721954 11.017700 3.033558 3 9 0 2.311688 9.208271 -0.085580 4 8 0 1.182238 8.320732 4.471599 5 7 0 1.081370 11.279547 4.988725 6 7 0 2.355782 11.068416 5.374975 7 7 0 2.181682 13.006240 4.224071 8 7 0 -0.474760 7.323557 6.509814 9 7 0 3.565049 4.010498 12.040668 10 6 0 2.971507 12.130645 4.894069 11 6 0 0.999564 12.431916 4.301554 12 6 0 0.044959 10.310234 5.235649 13 6 0 0.064275 9.133281 4.230946 14 6 0 -1.252577 8.310142 4.388835 15 6 0 -1.247068 7.079947 3.480832 16 6 0 -1.420924 7.886527 5.817143 17 6 0 -2.169431 7.369993 8.065349 18 6 0 -0.874230 7.027278 7.792972 19 6 0 2.814056 4.523543 11.322359 20 6 0 0.071307 6.388395 8.713540 21 6 0 -0.192547 6.308610 10.084392 22 6 0 0.700497 5.696699 10.942108 23 6 0 1.887079 5.154627 10.438767 24 6 0 2.164371 5.234346 9.071823 25 6 0 1.261868 5.845931 8.221755 26 6 0 0.183830 9.635117 2.804464 27 6 0 1.217021 9.191708 1.985638 28 6 0 1.306613 9.651804 0.684948 29 6 0 0.400634 10.547839 0.149005 30 6 0 -0.631541 11.001389 0.958236 31 6 0 -0.717794 10.539222 2.255852 32 1 0 4.028127 12.282187 5.038577 33 1 0 0.071169 12.800424 3.897870 34 1 0 1.026356 7.880768 5.322898 35 1 0 -2.084114 8.960742 4.117924 36 1 0 -2.727420 7.222493 8.973537 37 1 0 -1.096389 6.741447 10.489476 38 1 0 0.491443 5.641145 12.000462 39 1 0 3.081882 4.815646 8.684637 40 1 0 1.469395 5.902968 7.163662 41 1 0 1.944197 8.496033 2.372384 42 1 0 0.507746 10.882980 -0.871673 43 1 0 -1.364391 11.708289 0.598512 44 1 0 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6.230966 9.481421 5.005260 5.942890 18 C 2.538949 6.268503 8.773733 4.115046 5.456186 19 C 8.173508 11.465325 12.342614 8.000899 9.421290 20 C 3.976222 7.543769 9.507656 4.791884 6.230397 21 C 4.690740 8.615618 10.867730 6.118996 7.231798 22 C 6.061744 9.834962 11.684904 6.998936 8.170436 23 C 6.750407 10.111274 11.286018 6.791768 8.238129 24 C 6.282665 9.220160 9.983577 5.626049 7.374892 25 C 4.970313 7.909979 9.023262 4.493845 6.325286 26 C 5.199205 2.365593 3.614185 2.346011 2.877625 27 C 6.351653 3.615239 2.342758 2.634352 3.660055 28 C 7.500374 4.068644 1.341868 4.015713 4.606819 29 C 7.731749 3.612035 2.345548 4.925011 4.941831 30 C 6.820815 2.344404 3.601030 4.776969 4.388198 31 C 5.519009 1.357241 4.053578 3.666246 3.354649 32 H 8.264861 6.219523 6.217082 4.910568 3.113062 33 H 6.230800 2.672158 5.813033 4.650943 2.126860 34 H 4.165284 4.757586 5.715415 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347201 4.019383 36 H 2.444969 7.120247 10.554787 6.062920 6.844362 37 H 4.413353 8.617911 11.381213 6.625792 7.456222 38 H 6.757350 10.686994 12.732246 8.021294 9.016876 39 H 7.105369 9.668350 9.838956 5.800341 7.709982 40 H 4.910261 7.307733 8.011617 3.629772 5.812790 41 H 6.505542 4.498513 2.585328 2.240093 3.916333 42 H 8.755658 4.498948 2.583950 5.964110 5.901743 43 H 7.252861 2.556210 4.497958 5.741225 5.043762 44 H 3.699606 2.319878 6.397015 3.345311 2.052568 45 H 3.617266 3.891600 6.706829 2.576927 2.053897 46 H 4.227872 4.804231 5.416285 2.555834 5.204301 47 H 3.541581 4.577812 6.406879 3.897640 5.934005 48 H 4.647255 3.726993 4.682560 3.260517 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676390 0.000000 9 N 9.783046 11.997345 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833418 0.000000 11 C 2.202429 1.316532 5.757201 11.721599 2.080961 12 C 2.436013 3.585712 3.288440 9.918971 3.463417 13 C 3.210071 4.413986 2.959544 9.974472 4.227992 14 C 4.647666 5.820191 2.465137 10.012343 5.717900 15 C 5.698789 6.886921 3.135369 10.288284 6.730762 16 C 4.958168 6.459730 1.300751 8.866555 6.177220 17 C 6.433817 8.090420 2.300817 7.744264 7.690908 18 C 5.710559 7.604186 1.376174 6.844785 7.016957 19 C 8.855323 11.078887 6.466605 1.158954 9.960708 20 C 6.186068 8.270725 2.455428 5.378700 7.481507 21 C 7.164379 9.210786 3.726577 4.819530 8.417052 22 C 7.911275 10.037695 4.865504 3.500824 9.117670 23 C 7.799651 10.017838 5.071411 2.586639 8.976886 24 C 6.909391 9.159877 4.230095 3.503391 8.103334 25 C 6.047739 8.252125 2.851315 4.822609 7.313958 26 C 3.657766 4.167874 4.416635 11.330333 4.285470 27 C 4.038120 4.526788 5.178829 11.552567 4.491608 28 C 5.010380 4.954128 6.520973 12.879334 5.160739 29 C 5.603961 5.081538 7.184859 13.934203 5.624082 30 C 5.332559 4.753875 6.661159 13.758787 5.454169 31 C 4.410879 4.285677 5.338142 12.518372 4.806637 32 H 2.093596 2.144069 6.857736 10.847330 1.077169 33 H 3.225081 2.145468 6.092319 12.480992 3.138945 34 H 3.454154 5.367742 1.993139 8.157965 4.693501 35 H 5.072982 5.879995 3.315347 10.917318 6.017473 36 H 7.319816 8.950332 3.339854 7.701907 8.556271 37 H 7.536462 9.447152 4.069765 5.620791 8.769253 38 H 8.765164 10.843145 5.823339 3.479609 9.938065 39 H 7.111835 9.369783 4.865098 3.484919 8.239526 40 H 5.537773 7.720429 2.495062 5.635459 6.796422 41 H 3.975187 4.881303 4.934002 10.780672 4.541439 42 H 6.516920 5.768613 8.253554 14.943449 6.393009 43 H 6.087999 5.234882 7.413555 14.645078 6.118023 44 H 3.279276 3.905404 3.766925 10.645156 4.105478 45 H 2.600892 4.193051 2.688232 8.939124 3.801597 46 H 5.621121 7.058338 2.928409 9.534917 6.702696 47 H 6.657410 7.844354 3.442925 10.479364 7.722574 48 H 5.897785 6.796853 4.135511 11.231547 6.774514 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429394 1.547585 0.000000 14 C 4.697741 2.530031 1.560957 0.000000 15 C 5.862125 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505241 1.499285 2.477731 17 C 7.059161 4.642816 4.775069 3.904006 4.685369 18 C 6.701583 4.261761 4.243121 3.657463 4.328549 19 C 10.729699 8.843174 8.893769 8.885358 9.193339 20 C 7.539989 5.241873 5.256244 4.914148 5.440367 21 C 8.506304 6.291240 6.504426 6.129369 6.731566 22 C 9.463062 7.367367 7.566675 7.320517 7.834349 23 C 9.560962 7.552888 7.595350 7.511084 7.870362 24 C 8.713051 6.706174 6.560960 6.562502 6.804656 25 C 7.668896 5.507058 5.307302 5.204425 5.503990 26 C 3.275483 2.527000 1.516899 2.515761 3.005634 27 C 3.988697 3.631446 2.524607 3.556885 3.573076 28 C 4.571996 4.768038 3.792937 4.697690 4.577412 29 C 4.599144 5.104598 4.333169 5.071150 5.083530 30 C 3.985560 4.385386 3.832051 4.404260 4.703198 31 C 3.273608 3.084384 2.547410 3.131199 3.707734 32 H 3.120547 4.448940 5.126402 6.639664 7.570836 33 H 1.077347 2.826904 3.682244 4.707014 5.885195 34 H 4.664419 2.621651 1.920091 2.500074 3.033641 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928172 5.584982 5.825534 4.937371 5.690481 37 H 8.663996 6.453031 6.799795 6.301033 7.018431 38 H 10.278421 8.231794 8.528943 8.252394 8.813437 39 H 9.030782 7.163024 6.898064 7.032279 7.137678 40 H 7.144198 5.016996 4.583679 4.572011 4.725219 41 H 4.483883 3.885450 2.719273 3.784177 3.663076 42 H 5.422487 6.151552 5.412470 6.114833 6.040425 43 H 4.452464 5.044191 4.676144 5.091802 5.453722 44 H 2.650116 1.086790 2.180973 2.666816 4.136521 45 H 3.277790 1.087552 2.157062 2.841490 4.207089 46 H 6.166494 4.169162 2.767311 2.156224 1.088145 47 H 6.754906 4.688516 3.499409 2.165259 1.088569 48 H 5.812563 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018466 2.496353 3.709271 1.398292 22 C 5.963307 4.394558 3.763942 2.447043 2.416783 23 C 6.305994 5.195789 4.258154 1.427687 2.792064 24 C 5.520991 4.935161 3.752753 2.447906 2.416839 25 C 4.140478 3.757797 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727611 10.276225 6.743222 27 C 4.831426 7.193719 6.540888 10.560144 7.378068 28 C 6.074133 8.471120 7.884683 11.904871 8.754091 29 C 6.521384 8.909122 8.511749 12.921323 9.526841 30 C 5.825330 8.127928 7.909872 12.698412 9.050881 31 C 4.495996 6.775067 6.558806 11.439577 7.717110 32 H 7.044157 8.467629 7.696355 10.057656 7.993658 33 H 5.482365 7.202621 7.028145 11.452215 8.019027 34 H 2.496696 4.242050 3.231399 7.103546 3.825670 35 H 2.116862 4.256751 4.325284 9.776742 5.690562 36 H 3.480043 1.076064 2.205937 6.596155 2.931926 37 H 4.821537 2.724496 2.720696 4.572130 2.154555 38 H 6.850716 5.055124 4.635666 2.665219 3.396874 39 H 6.158578 5.872350 4.619221 2.667327 3.396753 40 H 3.755205 4.025700 2.674450 4.583196 2.142991 41 H 4.854060 7.113350 6.283593 9.830533 6.939748 42 H 7.578836 9.968888 9.583964 13.944745 10.595663 43 H 6.468630 8.673094 8.597231 13.567641 9.808984 44 H 3.048897 4.665110 4.601965 9.545478 5.747044 45 H 2.623876 3.921961 3.447474 7.860612 4.309553 46 H 2.745580 4.788898 4.146477 8.476554 5.019910 47 H 2.700006 4.528848 4.396394 9.376440 5.559541 48 H 3.427346 5.714998 5.377453 10.153995 6.477983 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012781 9.055348 9.014345 7.910064 6.698293 27 C 8.711426 9.628096 9.391612 8.171426 7.077103 28 C 10.088309 11.009976 10.756325 9.517844 8.443348 29 C 10.818265 11.837000 11.712193 10.533787 9.381842 30 C 10.271398 11.383838 11.419656 10.339545 9.106176 31 C 8.914034 10.045528 10.136041 9.105276 7.844619 32 H 8.885829 9.449521 9.195013 8.331430 7.694817 33 H 8.971413 10.023984 10.224435 9.401958 8.275186 34 H 5.160352 6.037538 5.860444 4.727903 3.549563 35 H 6.797835 8.060863 8.379137 7.515102 6.143213 36 H 2.914577 4.237208 5.264653 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150208 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296117 9.100726 8.731253 7.454499 6.457844 42 H 11.893302 12.903491 12.753142 11.555284 10.422619 43 H 10.977780 12.140550 12.261857 11.232145 9.968867 44 H 6.694173 7.868500 8.214074 7.466105 6.219127 45 H 5.285899 6.338323 6.570797 5.815858 4.650923 46 H 6.373830 7.347589 7.216173 6.057980 4.837727 47 H 6.757769 7.899554 8.039783 7.069623 5.768704 48 H 7.786290 8.873248 8.855636 7.735884 6.465807 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174637 5.174342 5.768851 6.330449 6.324724 33 H 3.350731 4.241749 4.665083 4.385963 3.517353 34 H 3.182781 3.590573 4.972493 5.854397 5.615796 35 H 2.706202 3.936684 4.874415 4.944206 4.032101 36 H 7.235578 8.262394 9.532874 9.935544 9.105922 37 H 8.310938 9.147180 10.505873 11.120029 10.450250 38 H 10.030594 10.650336 12.032903 12.827351 12.325748 39 H 8.136488 8.216094 9.514989 10.625636 10.571196 40 H 5.880835 6.139335 7.486923 8.480714 8.301515 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185985 5.164009 5.224165 4.252790 45 H 3.444675 4.433485 5.669943 6.125344 5.452814 46 H 3.359571 3.615947 4.721683 5.487567 5.324598 47 H 3.997809 4.616200 5.527934 5.915377 5.449038 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771071 0.000000 33 H 2.903742 4.150578 0.000000 34 H 4.417716 5.335162 5.210191 0.000000 35 H 2.797453 7.017057 4.408721 3.506184 0.000000 36 H 7.756712 9.312456 8.044116 5.277436 5.197339 37 H 9.075186 9.309821 9.029045 5.700669 6.818910 38 H 10.973188 10.250826 10.820532 7.063420 8.932391 39 H 9.408833 8.362916 9.784385 4.992139 8.045135 40 H 7.096849 7.194271 7.758565 2.737954 5.590522 41 H 3.357738 5.078023 4.935901 3.150637 4.414765 42 H 3.376615 7.020108 5.159043 6.903256 5.942122 43 H 2.128750 7.008765 3.760233 6.533407 4.522530 44 H 2.962869 5.150191 2.558235 3.528482 2.456105 45 H 4.131931 4.666071 3.717801 2.380899 3.252343 46 H 4.351815 7.433072 6.367159 2.574649 3.053682 47 H 4.501205 8.585474 6.689737 3.864956 2.512794 48 H 3.200026 7.614903 5.754156 3.670504 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278099 0.000000 38 H 4.692975 2.452540 0.000000 39 H 6.294789 4.942075 4.287951 0.000000 40 H 4.757106 4.283379 4.941616 2.468956 0.000000 41 H 8.186643 8.843693 10.146958 7.394870 5.468617 42 H 10.990615 12.198412 13.898524 11.608694 9.502205 43 H 9.597982 11.071247 13.048326 11.517954 9.210499 44 H 5.527603 6.688038 8.668036 8.014715 5.811923 45 H 4.821157 5.458707 7.180130 6.351128 4.310352 46 H 5.805919 6.817155 8.371346 6.278903 3.955885 47 H 5.431200 6.953931 8.829536 7.477542 5.104164 48 H 6.719107 8.079155 9.864350 7.988254 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644307 6.233620 4.705341 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380065 6.439964 6.187649 4.649094 4.322116 47 H 4.729276 6.819609 6.074922 4.773346 4.901179 48 H 3.322473 5.107258 4.707019 4.427716 4.772076 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703516 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8671974085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8273687859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000057 0.000016 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3058 757. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000228 0.000001411 -0.000000131 2 9 0.000001335 0.000001712 0.000000614 3 9 0.000000379 0.000000341 0.000000165 4 8 -0.000000115 -0.000000159 -0.000000036 5 7 0.000001734 -0.000000314 0.000000689 6 7 0.000001337 -0.000001052 0.000000559 7 7 0.000002393 -0.000000618 0.000001120 8 7 -0.000000714 0.000000118 -0.000000242 9 7 -0.000002389 -0.000003311 -0.000001103 10 6 0.000001838 -0.000001390 0.000000959 11 6 0.000002044 0.000000037 0.000001063 12 6 0.000000943 0.000000139 0.000000390 13 6 0.000000388 0.000000379 0.000000075 14 6 -0.000000158 0.000001177 -0.000000040 15 6 -0.000000766 0.000001376 -0.000000294 16 6 -0.000000342 0.000000708 -0.000000220 17 6 -0.000000649 0.000000547 -0.000000350 18 6 -0.000000727 0.000000154 -0.000000330 19 6 -0.000002176 -0.000002791 -0.000001047 20 6 -0.000001146 -0.000000661 -0.000000471 21 6 -0.000001180 -0.000000901 -0.000000609 22 6 -0.000001400 -0.000001603 -0.000000753 23 6 -0.000001831 -0.000002027 -0.000000902 24 6 -0.000001750 -0.000001921 -0.000000686 25 6 -0.000001451 -0.000001163 -0.000000628 26 6 0.000000635 0.000000743 0.000000322 27 6 0.000000448 0.000000358 0.000000070 28 6 0.000000609 0.000000599 0.000000439 29 6 0.000001120 0.000001323 0.000000441 30 6 0.000001320 0.000001677 0.000000531 31 6 0.000000922 0.000001416 0.000000584 32 1 0.000001988 -0.000001837 0.000000916 33 1 0.000002209 0.000000553 0.000001056 34 1 -0.000000306 -0.000000361 -0.000000107 35 1 0.000000223 0.000001644 0.000000078 36 1 -0.000000678 0.000000768 -0.000000322 37 1 -0.000000940 -0.000000486 -0.000000448 38 1 -0.000001527 -0.000001705 -0.000000718 39 1 -0.000001997 -0.000002231 -0.000000906 40 1 -0.000001388 -0.000001014 -0.000000678 41 1 -0.000000048 -0.000000061 -0.000000043 42 1 0.000001254 0.000001498 0.000000579 43 1 0.000001695 0.000002119 0.000000804 44 1 0.000001100 0.000000722 0.000000550 45 1 0.000000768 -0.000000094 0.000000377 46 1 -0.000001083 0.000000820 -0.000000517 47 1 -0.000001075 0.000001772 -0.000000505 48 1 -0.000000615 0.000001590 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001114 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 0.000000049 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= -4.05D-11 DEPred=-1.97D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.82966384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 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D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.410249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900739 8.092256 6.695077 2 9 0 -1.721935 11.017718 3.033589 3 9 0 2.311670 9.208286 -0.085595 4 8 0 1.182230 8.320693 4.471577 5 7 0 1.081391 11.279513 4.988731 6 7 0 2.355815 11.068358 5.374932 7 7 0 2.181692 13.006223 4.224098 8 7 0 -0.474766 7.323548 6.509805 9 7 0 3.565072 4.010598 12.040705 10 6 0 2.971532 12.130599 4.894041 11 6 0 0.999571 12.431906 4.301602 12 6 0 0.044980 10.310200 5.235659 13 6 0 0.064276 9.133260 4.230940 14 6 0 -1.252585 8.310135 4.388825 15 6 0 -1.247095 7.079951 3.480806 16 6 0 -1.420934 7.886503 5.817129 17 6 0 -2.169455 7.369935 8.065323 18 6 0 -0.874243 7.027253 7.792958 19 6 0 2.814072 4.523619 11.322386 20 6 0 0.071301 6.388393 8.713535 21 6 0 -0.192558 6.308620 10.084387 22 6 0 0.700494 5.696733 10.942113 23 6 0 1.887086 5.154675 10.438782 24 6 0 2.164382 5.234384 9.071839 25 6 0 1.261873 5.845945 8.221761 26 6 0 0.183830 9.635114 2.804465 27 6 0 1.217012 9.191704 1.985628 28 6 0 1.306604 9.651819 0.684944 29 6 0 0.400635 10.547876 0.149019 30 6 0 -0.631531 11.001426 0.958262 31 6 0 -0.717785 10.539240 2.255871 32 1 0 4.028158 12.282128 5.038518 33 1 0 0.071166 12.800435 3.897960 34 1 0 1.026354 7.880734 5.322879 35 1 0 -2.084115 8.960748 4.117925 36 1 0 -2.727449 7.222419 8.973505 37 1 0 -1.096408 6.741447 10.489462 38 1 0 0.491437 5.641188 12.000467 39 1 0 3.081902 4.815696 8.684661 40 1 0 1.469404 5.902974 7.163668 41 1 0 1.944180 8.496013 2.372359 42 1 0 0.507747 10.883032 -0.871653 43 1 0 -1.364373 11.708342 0.598553 44 1 0 -0.909866 10.827879 5.198387 45 1 0 0.190845 9.913807 6.237839 46 1 0 -0.389475 6.452568 3.715190 47 1 0 -2.156686 6.498625 3.621113 48 1 0 -1.184068 7.378490 2.435928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625094 5.410482 0.000000 4 O 4.654758 4.216151 4.778208 0.000000 5 N 5.378437 3.427791 5.617148 3.005367 0.000000 6 N 6.183149 4.702392 5.768810 3.121380 1.348293 7 N 7.488919 4.539798 5.745840 4.797329 2.185601 8 N 2.551584 5.223638 7.403766 2.809681 4.514969 9 N 9.329650 12.576975 13.252702 9.030313 10.427662 10 C 7.350885 5.169953 5.811377 4.230302 2.075077 11 C 6.306640 3.318792 5.600073 4.118777 1.344191 12 C 3.965657 2.910615 5.887940 2.415636 1.440378 13 C 3.993367 2.859263 4.867122 1.402851 2.493024 14 C 2.843006 3.063978 5.790598 2.436244 3.824204 15 C 3.753777 3.991426 5.469353 2.902187 5.033091 16 C 1.732903 4.200381 7.107854 2.962346 4.296555 17 C 1.712920 6.230966 9.481427 5.005271 5.942913 18 C 2.538949 6.268491 8.773741 4.115050 5.456180 19 C 8.173507 11.465288 12.342631 8.000891 9.421224 20 C 3.976222 7.543747 9.507667 4.791884 6.230369 21 C 4.690738 8.615588 10.867739 6.118996 7.231766 22 C 6.061742 9.834927 11.684915 6.998934 8.170390 23 C 6.750406 10.111241 11.286033 6.791762 8.238073 24 C 6.282665 9.220134 9.983596 5.626041 7.374838 25 C 4.970313 7.909960 9.023279 4.493840 6.325245 26 C 5.199215 2.365593 3.614185 2.346011 2.877617 27 C 6.351659 3.615239 2.342758 2.634353 3.660050 28 C 7.500378 4.068644 1.341868 4.015713 4.606809 29 C 7.731754 3.612035 2.345549 4.925012 4.941814 30 C 6.820823 2.344404 3.601030 4.776970 4.388179 31 C 5.519019 1.357241 4.053578 3.666246 3.354633 32 H 8.264916 6.219489 6.217023 4.910570 3.113061 33 H 6.230813 2.672157 5.813097 4.650977 2.126861 34 H 4.165301 4.757584 5.715420 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019378 36 H 2.444970 7.120249 10.554794 6.062932 6.844392 37 H 4.413349 8.617878 11.381217 6.625794 7.456198 38 H 6.757348 10.686954 12.732255 8.021292 9.016829 39 H 7.105370 9.668327 9.838978 5.800331 7.709921 40 H 4.910263 7.307722 8.011636 3.629764 5.812751 41 H 6.505548 4.498513 2.585328 2.240094 3.916335 42 H 8.755662 4.498949 2.583950 5.964111 5.901726 43 H 7.252869 2.556211 4.497958 5.741225 5.043740 44 H 3.699634 2.319880 6.397019 3.345311 2.052568 45 H 3.617320 3.891602 6.706823 2.576924 2.053898 46 H 4.227855 4.804231 5.416284 2.555830 5.204301 47 H 3.541544 4.577816 6.406883 3.897637 5.934004 48 H 4.647233 3.726994 4.682565 3.260519 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676377 0.000000 9 N 9.782986 11.997264 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833351 0.000000 11 C 2.202429 1.316532 5.757182 11.721516 2.080961 12 C 2.436013 3.585712 3.288415 9.918905 3.463417 13 C 3.210058 4.413994 2.959535 9.974450 4.227987 14 C 4.647661 5.820192 2.465139 10.012347 5.717897 15 C 5.698777 6.886927 3.135390 10.288331 6.730756 16 C 4.958182 6.459736 1.300751 8.866555 6.177232 17 C 6.433863 8.090440 2.300817 7.744263 7.690948 18 C 5.710573 7.604181 1.376174 6.844784 7.016967 19 C 8.855271 11.078816 6.466606 1.158954 9.960650 20 C 6.186061 8.270699 2.455429 5.378699 7.481497 21 C 7.164376 9.210751 3.726575 4.819529 8.417042 22 C 7.911255 10.037645 4.865503 3.500823 9.117643 23 C 7.799611 10.017779 5.071412 2.586639 8.976842 24 C 6.909343 9.159824 4.230098 3.503391 8.103287 25 C 6.047706 8.252088 2.851319 4.822609 7.313927 26 C 3.657733 4.167876 4.416631 11.330318 4.285447 27 C 4.038080 4.526799 5.178832 11.552568 4.491582 28 C 5.010330 4.954131 6.520976 12.879338 5.160700 29 C 5.603909 5.081526 7.184860 13.934197 5.624034 30 C 5.332512 4.753853 6.661155 13.758768 5.454122 31 C 4.410842 4.285661 5.338135 12.518347 4.806602 32 H 2.093596 2.144069 6.857735 10.847270 1.077169 33 H 3.225082 2.145468 6.092295 12.480901 3.138945 34 H 3.454146 5.367752 1.993141 8.157955 4.693503 35 H 5.072974 5.879987 3.315345 10.917313 6.017464 36 H 7.319873 8.950358 3.339854 7.701904 8.556321 37 H 7.536472 9.447123 4.069760 5.620790 8.769254 38 H 8.765147 10.843091 5.823337 3.479608 9.938039 39 H 7.111772 9.369724 4.865101 3.484920 8.239465 40 H 5.537734 7.720400 2.495068 5.635459 6.796389 41 H 3.975154 4.881326 4.934008 10.780684 4.541425 42 H 6.516865 5.768598 8.253556 14.943446 6.392957 43 H 6.087953 5.234850 7.413549 14.645051 6.117973 44 H 3.279279 3.905400 3.766891 10.645079 4.105479 45 H 2.600902 4.193049 2.688205 8.939046 3.801602 46 H 5.621110 7.058348 2.928439 9.534980 6.702693 47 H 6.657402 7.844357 3.442948 10.479423 7.722570 48 H 5.897766 6.796858 4.135529 11.231597 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429407 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862135 3.896598 2.549210 1.529013 0.000000 16 C 5.368086 2.891594 2.505243 1.499285 2.477731 17 C 7.059169 4.642831 4.775077 3.904005 4.685364 18 C 6.701568 4.261747 4.243118 3.657465 4.328562 19 C 10.729623 8.843112 8.893748 8.885362 9.193383 20 C 7.539953 5.241840 5.256234 4.914151 5.440393 21 C 8.506257 6.291203 6.504414 6.129367 6.731589 22 C 9.463001 7.367320 7.566659 7.320517 7.834379 23 C 9.560897 7.552833 7.595332 7.511088 7.870402 24 C 8.712994 6.706121 6.560944 6.562509 6.804701 25 C 7.668855 5.507014 5.307290 5.204433 5.504030 26 C 3.275500 2.526999 1.516899 2.515761 3.005634 27 C 3.988725 3.631445 2.524607 3.556885 3.573077 28 C 4.572020 4.768035 3.792937 4.697691 4.577415 29 C 4.599156 5.104594 4.333169 5.071152 5.083534 30 C 3.985560 4.385383 3.832051 4.404262 4.703202 31 C 3.273608 3.084381 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126394 6.639660 7.570826 33 H 1.077347 2.826905 3.682267 4.707022 5.885215 34 H 4.664428 2.621642 1.920090 2.500081 3.033654 35 H 4.646697 2.757425 2.158268 1.090012 2.154976 36 H 7.928184 5.585002 5.825544 4.937371 5.690473 37 H 8.663952 6.453000 6.799783 6.301027 7.018444 38 H 10.278355 8.231745 8.528926 8.252392 8.813465 39 H 9.030723 7.162967 6.898047 7.032289 7.137729 40 H 7.144167 5.016956 4.583669 4.572024 4.725264 41 H 4.483917 3.885450 2.719273 3.784177 3.663076 42 H 5.422497 6.151549 5.412470 6.114835 6.040429 43 H 4.452454 5.044187 4.676144 5.091804 5.453726 44 H 2.650109 1.086790 2.180973 2.666812 4.136517 45 H 3.277785 1.087552 2.157062 2.841497 4.207095 46 H 6.166507 4.169161 2.767309 2.156224 1.088145 47 H 6.754913 4.688517 3.499409 2.165259 1.088569 48 H 5.812576 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712549 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520994 4.935159 3.752753 2.447906 2.416839 25 C 4.140481 3.757796 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727610 10.276211 6.743216 27 C 4.831429 7.193726 6.540893 10.560145 7.378072 28 C 6.074135 8.471125 7.884687 11.904875 8.754096 29 C 6.521387 8.909126 8.511751 12.921318 9.526840 30 C 5.825331 8.127930 7.909869 12.698394 9.050873 31 C 4.495997 6.775069 6.558800 11.439554 7.717098 32 H 7.044172 8.467679 7.696374 10.057607 7.993659 33 H 5.482362 7.202612 7.028117 11.452131 8.018980 34 H 2.496705 4.242064 3.231406 7.103537 3.825671 35 H 2.116862 4.256749 4.325281 9.776738 5.690558 36 H 3.480043 1.076064 2.205936 6.596152 2.931925 37 H 4.821532 2.724496 2.720694 4.572130 2.154555 38 H 6.850714 5.055123 4.635665 2.665218 3.396874 39 H 6.158582 5.872348 4.619221 2.667327 3.396753 40 H 3.755211 4.025699 2.674451 4.583196 2.142991 41 H 4.854064 7.113359 6.283602 9.830544 6.939759 42 H 7.578839 9.968891 9.583966 13.944743 10.595664 43 H 6.468630 8.673095 8.597225 13.567617 9.808972 44 H 3.048889 4.665111 4.601937 9.545406 5.746998 45 H 2.623888 3.921989 3.447463 7.860538 4.309513 46 H 2.745583 4.788898 4.146499 8.476613 5.019948 47 H 2.700004 4.528835 4.396407 9.376496 5.559571 48 H 3.427346 5.714993 5.377465 10.154040 6.478008 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012771 9.055335 9.014334 7.910056 6.698288 27 C 8.711427 9.628097 9.391615 8.171431 7.077109 28 C 10.088310 11.009977 10.756329 9.517853 8.443357 29 C 10.818258 11.836992 11.712189 10.533789 9.381846 30 C 10.271382 11.383819 11.419641 10.339538 9.106172 31 C 8.914016 10.045506 10.136021 9.105263 7.844610 32 H 8.885834 9.449509 9.194978 8.331389 7.694792 33 H 8.971348 10.023907 10.224361 9.401899 8.275141 34 H 5.160353 6.037536 5.860437 4.727894 3.549556 35 H 6.797826 8.060855 8.379133 7.515104 6.143216 36 H 2.914578 4.237208 5.264650 5.281285 4.286548 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296127 9.100737 8.731265 7.454512 6.457856 42 H 11.893296 12.903485 12.753141 11.555289 10.422626 43 H 10.977759 12.140525 12.261837 11.232133 9.968859 44 H 6.694119 7.868438 8.214008 7.466045 6.219076 45 H 5.285859 6.338269 6.570730 5.815790 4.650866 46 H 6.373866 7.347634 7.216228 6.058040 4.837780 47 H 6.757796 7.899591 8.039832 7.069678 5.768751 48 H 7.786311 8.873278 8.855677 7.735931 6.465847 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174605 5.174302 5.768794 6.330383 6.324665 33 H 3.350773 4.241805 4.665143 4.386015 3.517391 34 H 3.182782 3.590577 4.972497 5.854400 5.615798 35 H 2.706200 3.936683 4.874414 4.944206 4.032101 36 H 7.235585 8.262402 9.532880 9.935548 9.105926 37 H 8.310926 9.147178 10.505870 11.120018 10.450230 38 H 10.030579 10.650335 12.032901 12.827340 12.325725 39 H 8.136481 8.216101 9.515001 10.625642 10.571191 40 H 5.880835 6.139345 7.486936 8.480724 8.301518 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185989 5.164013 5.224169 4.252794 45 H 3.444674 4.433481 5.669938 6.125340 5.452811 46 H 3.359568 3.615944 4.721682 5.487568 5.324599 47 H 3.997810 4.616202 5.527938 5.915383 5.449045 48 H 2.664455 3.042319 3.799661 4.217375 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771028 0.000000 33 H 2.903774 4.150578 0.000000 34 H 4.417716 5.335163 5.210204 0.000000 35 H 2.797453 7.017046 4.408720 3.506189 0.000000 36 H 7.756717 9.312519 8.044107 5.277450 5.197338 37 H 9.075164 9.309839 9.028978 5.700673 6.818896 38 H 10.973162 10.250815 10.820446 7.063419 8.932380 39 H 9.408822 8.362856 9.784329 4.992125 8.045139 40 H 7.096847 7.194240 7.758536 2.737943 5.590530 41 H 3.357738 5.077995 4.935958 3.150642 4.414764 42 H 3.376615 7.020035 5.159094 6.903258 5.942122 43 H 2.128750 7.008703 3.760256 6.533407 4.522530 44 H 2.962872 5.150193 2.558224 3.528472 2.456102 45 H 4.131930 4.666078 3.717791 2.380885 3.252353 46 H 4.351815 7.433065 6.367182 2.574664 3.053682 47 H 4.501210 8.585467 6.689751 3.864967 2.512795 48 H 3.200029 7.614884 5.754185 3.670518 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.278103 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294784 4.942074 4.287950 0.000000 40 H 4.757102 4.283378 4.941616 2.468956 0.000000 41 H 8.186653 8.843700 10.146968 7.394884 5.468630 42 H 10.990619 12.198400 13.898513 11.608703 9.502218 43 H 9.597984 11.071220 13.048296 11.517946 9.210501 44 H 5.527609 6.687989 8.667970 8.014653 5.811880 45 H 4.821190 5.458680 7.180077 6.351054 4.310296 46 H 5.805917 6.817182 8.371389 6.278969 3.955943 47 H 5.431183 6.953946 8.829571 7.477605 5.104216 48 H 6.719099 8.079165 9.864377 7.988309 5.618682 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233624 4.705345 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380061 6.439965 6.187650 4.649090 4.322119 47 H 4.729276 6.819617 6.074930 4.773342 4.901186 48 H 3.322475 5.107264 4.707024 4.427715 4.772080 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703520 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8679894619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8281608368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000066 -0.000017 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2595 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1368 31. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000226 0.000001392 -0.000000085 2 9 0.000001304 0.000001681 0.000000634 3 9 0.000000346 0.000000337 0.000000195 4 8 -0.000000095 -0.000000257 -0.000000065 5 7 0.000001138 -0.000000252 0.000000733 6 7 0.000001359 -0.000001055 0.000000701 7 7 0.000002369 -0.000000707 0.000001146 8 7 -0.000000540 0.000000230 -0.000000364 9 7 -0.000002414 -0.000003405 -0.000001141 10 6 0.000001988 -0.000001100 0.000000835 11 6 0.000002127 -0.000000190 0.000000845 12 6 0.000000961 0.000000305 0.000000513 13 6 0.000000246 0.000000513 0.000000242 14 6 -0.000000049 0.000001036 -0.000000080 15 6 -0.000000760 0.000001284 -0.000000444 16 6 -0.000000337 0.000001007 -0.000000109 17 6 -0.000000570 0.000000814 -0.000000213 18 6 -0.000000894 -0.000000047 -0.000000415 19 6 -0.000002065 -0.000002767 -0.000000928 20 6 -0.000001132 -0.000000689 -0.000000603 21 6 -0.000001178 -0.000000845 -0.000000495 22 6 -0.000001645 -0.000001507 -0.000000647 23 6 -0.000001750 -0.000002111 -0.000000768 24 6 -0.000001741 -0.000001814 -0.000000980 25 6 -0.000001398 -0.000001196 -0.000000711 26 6 0.000000547 0.000000734 0.000000235 27 6 0.000000263 0.000000443 0.000000271 28 6 0.000000606 0.000000775 0.000000083 29 6 0.000001039 0.000001248 0.000000593 30 6 0.000001327 0.000001589 0.000000705 31 6 0.000001242 0.000001300 0.000000391 32 1 0.000001997 -0.000001870 0.000000973 33 1 0.000002331 0.000000507 0.000001080 34 1 -0.000000381 -0.000000300 -0.000000221 35 1 0.000000244 0.000001589 0.000000135 36 1 -0.000000711 0.000000719 -0.000000349 37 1 -0.000000962 -0.000000513 -0.000000446 38 1 -0.000001547 -0.000001730 -0.000000719 39 1 -0.000001934 -0.000002297 -0.000000939 40 1 -0.000001392 -0.000001043 -0.000000626 41 1 0.000000034 -0.000000109 0.000000044 42 1 0.000001266 0.000001477 0.000000607 43 1 0.000001697 0.000002109 0.000000781 44 1 0.000001348 0.000000734 0.000000601 45 1 0.000000696 -0.000000152 0.000000317 46 1 -0.000001104 0.000000817 -0.000000517 47 1 -0.000001062 0.000001792 -0.000000512 48 1 -0.000000587 0.000001526 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001114 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 0.000000055 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= -5.91D-12 DEPred=-2.41D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.96187749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 -0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 -0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13447 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11576 0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20417 0.00000 0.00000 0.00002 0.00002 1.20419 D6 -0.89369 -0.00000 0.00000 0.00002 0.00002 -0.89367 D7 -2.97417 0.00000 0.00000 0.00002 0.00002 -2.97415 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37705 -0.00000 0.00000 -0.00003 -0.00003 -1.37708 D15 2.76821 -0.00000 0.00000 -0.00003 -0.00003 2.76818 D16 0.71943 -0.00000 0.00000 -0.00003 -0.00003 0.71940 D17 1.67890 -0.00000 0.00000 -0.00003 -0.00003 1.67887 D18 -0.45902 -0.00000 0.00000 -0.00003 -0.00003 -0.45905 D19 -2.50780 -0.00000 0.00000 -0.00003 -0.00003 -2.50783 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00001 -0.00001 0.01029 D29 -3.14081 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-0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.735061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900713 8.092322 6.695108 2 9 0 -1.721955 11.017700 3.033556 3 9 0 2.311688 9.208269 -0.085579 4 8 0 1.182238 8.320735 4.471601 5 7 0 1.081369 11.279549 4.988725 6 7 0 2.355781 11.068419 5.374978 7 7 0 2.181683 13.006241 4.224069 8 7 0 -0.474759 7.323559 6.509815 9 7 0 3.565048 4.010492 12.040666 10 6 0 2.971506 12.130647 4.894071 11 6 0 0.999565 12.431916 4.301550 12 6 0 0.044958 10.310236 5.235649 13 6 0 0.064275 9.133283 4.230946 14 6 0 -1.252577 8.310143 4.388836 15 6 0 -1.247067 7.079947 3.480834 16 6 0 -1.420923 7.886529 5.817145 17 6 0 -2.169430 7.369994 8.065351 18 6 0 -0.874229 7.027279 7.792973 19 6 0 2.814055 4.523538 11.322357 20 6 0 0.071307 6.388395 8.713540 21 6 0 -0.192547 6.308608 10.084392 22 6 0 0.700497 5.696695 10.942107 23 6 0 1.887079 5.154624 10.438766 24 6 0 2.164371 5.234346 9.071822 25 6 0 1.261869 5.845932 8.221755 26 6 0 0.183829 9.635117 2.804464 27 6 0 1.217021 9.191708 1.985639 28 6 0 1.306613 9.651802 0.684948 29 6 0 0.400634 10.547837 0.149003 30 6 0 -0.631542 11.001386 0.958234 31 6 0 -0.717795 10.539222 2.255850 32 1 0 4.028126 12.282190 5.038581 33 1 0 0.071171 12.800423 3.897863 34 1 0 1.026356 7.880771 5.322899 35 1 0 -2.084114 8.960742 4.117925 36 1 0 -2.727419 7.222495 8.973538 37 1 0 -1.096390 6.741443 10.489476 38 1 0 0.491442 5.641139 12.000461 39 1 0 3.081882 4.815646 8.684636 40 1 0 1.469396 5.902970 7.163662 41 1 0 1.944197 8.496033 2.372386 42 1 0 0.507745 10.882976 -0.871674 43 1 0 -1.364392 11.708286 0.598510 44 1 0 -0.909890 10.827911 5.198357 45 1 0 0.190810 9.913857 6.237836 46 1 0 -0.389442 6.452575 3.715234 47 1 0 -2.156652 6.498614 3.621142 48 1 0 -1.184035 7.378471 2.435952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625091 5.410482 0.000000 4 O 4.654745 4.216151 4.778207 0.000000 5 N 5.378396 3.427809 5.617157 3.005358 0.000000 6 N 6.183092 4.702420 5.768864 3.121388 1.348293 7 N 7.488885 4.539824 5.745830 4.797304 2.185601 8 N 2.551585 5.223652 7.403759 2.809682 4.514987 9 N 9.329651 12.577018 13.252684 9.030323 10.427739 10 C 7.350835 5.169985 5.811417 4.230295 2.075077 11 C 6.306613 3.318808 5.600043 4.118750 1.344191 12 C 3.965620 2.910618 5.887943 2.415635 1.440378 13 C 3.993351 2.859263 4.867123 1.402851 2.493024 14 C 2.843008 3.063978 5.790596 2.436244 3.824204 15 C 3.753800 3.991424 5.469350 2.902188 5.033091 16 C 1.732902 4.200383 7.107850 2.962342 4.296549 17 C 1.712920 6.230967 9.481420 5.005260 5.942890 18 C 2.538949 6.268504 8.773732 4.115046 5.456187 19 C 8.173508 11.465328 12.342613 8.000900 9.421295 20 C 3.976222 7.543770 9.507655 4.791884 6.230399 21 C 4.690740 8.615621 10.867730 6.118996 7.231801 22 C 6.061744 9.834965 11.684903 6.998937 8.170440 23 C 6.750407 10.111276 11.286017 6.791768 8.238133 24 C 6.282665 9.220161 9.983575 5.626049 7.374895 25 C 4.970313 7.909980 9.023261 4.493845 6.325288 26 C 5.199205 2.365593 3.614185 2.346010 2.877626 27 C 6.351653 3.615239 2.342758 2.634352 3.660056 28 C 7.500374 4.068644 1.341867 4.015713 4.606820 29 C 7.731749 3.612035 2.345548 4.925011 4.941832 30 C 6.820816 2.344404 3.601030 4.776969 4.388199 31 C 5.519009 1.357241 4.053578 3.666246 3.354650 32 H 8.264859 6.219525 6.217087 4.910568 3.113062 33 H 6.230802 2.672158 5.813028 4.650941 2.126860 34 H 4.165283 4.757586 5.715415 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347201 4.019383 36 H 2.444969 7.120248 10.554786 6.062920 6.844363 37 H 4.413353 8.617914 11.381213 6.625793 7.456226 38 H 6.757350 10.686997 12.732246 8.021295 9.016881 39 H 7.105369 9.668351 9.838954 5.800341 7.709984 40 H 4.910261 7.307733 8.011614 3.629772 5.812790 41 H 6.505542 4.498513 2.585328 2.240093 3.916333 42 H 8.755658 4.498948 2.583950 5.964110 5.901745 43 H 7.252861 2.556210 4.497958 5.741225 5.043764 44 H 3.699606 2.319878 6.397014 3.345311 2.052568 45 H 3.617265 3.891600 6.706830 2.576927 2.053897 46 H 4.227872 4.804231 5.416284 2.555834 5.204300 47 H 3.541581 4.577811 6.406878 3.897640 5.934005 48 H 4.647255 3.726993 4.682559 3.260517 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829471 6.676391 0.000000 9 N 9.783049 11.997349 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833422 0.000000 11 C 2.202429 1.316532 5.757202 11.721604 2.080961 12 C 2.436013 3.585712 3.288441 9.918975 3.463417 13 C 3.210071 4.413985 2.959544 9.974474 4.227992 14 C 4.647666 5.820190 2.465137 10.012343 5.717901 15 C 5.698789 6.886921 3.135368 10.288282 6.730763 16 C 4.958167 6.459730 1.300751 8.866555 6.177219 17 C 6.433816 8.090421 2.300817 7.744264 7.690907 18 C 5.710558 7.604187 1.376174 6.844785 7.016957 19 C 8.855326 11.078892 6.466605 1.158954 9.960711 20 C 6.186068 8.270727 2.455428 5.378700 7.481508 21 C 7.164381 9.210790 3.726577 4.819530 8.417055 22 C 7.911277 10.037700 4.865504 3.500824 9.117673 23 C 7.799654 10.017841 5.071412 2.586639 8.976888 24 C 6.909393 9.159878 4.230095 3.503391 8.103336 25 C 6.047739 8.252126 2.851315 4.822609 7.313958 26 C 3.657768 4.167874 4.416635 11.330334 4.285472 27 C 4.038123 4.526787 5.178829 11.552567 4.491610 28 C 5.010383 4.954128 6.520972 12.879334 5.160742 29 C 5.603964 5.081539 7.184859 13.934204 5.624086 30 C 5.332562 4.753877 6.661159 13.758789 5.454172 31 C 4.410882 4.285679 5.338142 12.518373 4.806640 32 H 2.093596 2.144069 6.857735 10.847333 1.077169 33 H 3.225081 2.145468 6.092320 12.480998 3.138945 34 H 3.454154 5.367741 1.993138 8.157966 4.693501 35 H 5.072982 5.879995 3.315347 10.917318 6.017474 36 H 7.319815 8.950333 3.339854 7.701907 8.556271 37 H 7.536464 9.447157 4.069765 5.620791 8.769256 38 H 8.765167 10.843151 5.823339 3.479609 9.938069 39 H 7.111837 9.369784 4.865097 3.484919 8.239527 40 H 5.537773 7.720429 2.495061 5.635459 6.796421 41 H 3.975189 4.881301 4.934001 10.780672 4.541440 42 H 6.516924 5.768615 8.253554 14.943449 6.393014 43 H 6.088002 5.234884 7.413555 14.645079 6.118027 44 H 3.279275 3.905405 3.766927 10.645161 4.105478 45 H 2.600892 4.193051 2.688233 8.939129 3.801597 46 H 5.621122 7.058337 2.928408 9.534914 6.702695 47 H 6.657410 7.844354 3.442924 10.479360 7.722575 48 H 5.897786 6.796853 4.135510 11.231545 6.774515 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429393 1.547585 0.000000 14 C 4.697741 2.530031 1.560957 0.000000 15 C 5.862124 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505241 1.499285 2.477731 17 C 7.059163 4.642817 4.775069 3.904006 4.685369 18 C 6.701585 4.261763 4.243121 3.657463 4.328548 19 C 10.729704 8.843178 8.893770 8.885358 9.193336 20 C 7.539991 5.241876 5.256245 4.914148 5.440365 21 C 8.506309 6.291244 6.504427 6.129369 6.731565 22 C 9.463067 7.367371 7.566677 7.320517 7.834347 23 C 9.560966 7.552892 7.595352 7.511084 7.870359 24 C 8.713053 6.706177 6.560960 6.562501 6.804654 25 C 7.668898 5.507060 5.307303 5.204425 5.503988 26 C 3.275481 2.527000 1.516899 2.515761 3.005633 27 C 3.988694 3.631446 2.524607 3.556884 3.573075 28 C 4.571994 4.768038 3.792937 4.697690 4.577411 29 C 4.599143 5.104598 4.333169 5.071149 5.083529 30 C 3.985560 4.385387 3.832051 4.404260 4.703197 31 C 3.273608 3.084384 2.547410 3.131199 3.707734 32 H 3.120547 4.448940 5.126403 6.639665 7.570837 33 H 1.077347 2.826904 3.682242 4.707013 5.885194 34 H 4.664418 2.621651 1.920091 2.500074 3.033641 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928175 5.584983 5.825534 4.937371 5.690481 37 H 8.664002 6.453035 6.799797 6.301033 7.018430 38 H 10.278428 8.231798 8.528945 8.252395 8.813435 39 H 9.030784 7.163026 6.898064 7.032278 7.137676 40 H 7.144198 5.016997 4.583679 4.572011 4.725217 41 H 4.483880 3.885450 2.719273 3.784176 3.663076 42 H 5.422486 6.151553 5.412470 6.114832 6.040424 43 H 4.452465 5.044192 4.676144 5.091802 5.453721 44 H 2.650116 1.086790 2.180973 2.666817 4.136521 45 H 3.277791 1.087552 2.157062 2.841490 4.207089 46 H 6.166492 4.169162 2.767311 2.156224 1.088145 47 H 6.754905 4.688516 3.499409 2.165259 1.088569 48 H 5.812562 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018466 2.496353 3.709271 1.398292 22 C 5.963308 4.394558 3.763942 2.447043 2.416783 23 C 6.305994 5.195790 4.258154 1.427687 2.792064 24 C 5.520991 4.935161 3.752753 2.447906 2.416839 25 C 4.140478 3.757797 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727611 10.276226 6.743222 27 C 4.831426 7.193719 6.540888 10.560144 7.378068 28 C 6.074133 8.471120 7.884683 11.904871 8.754091 29 C 6.521384 8.909122 8.511749 12.921324 9.526841 30 C 5.825330 8.127928 7.909873 12.698414 9.050882 31 C 4.495996 6.775067 6.558806 11.439579 7.717111 32 H 7.044156 8.467627 7.696354 10.057658 7.993658 33 H 5.482366 7.202625 7.028148 11.452220 8.019031 34 H 2.496695 4.242049 3.231399 7.103547 3.825670 35 H 2.116862 4.256751 4.325284 9.776742 5.690562 36 H 3.480043 1.076064 2.205937 6.596155 2.931926 37 H 4.821538 2.724496 2.720696 4.572130 2.154555 38 H 6.850717 5.055124 4.635666 2.665219 3.396874 39 H 6.158578 5.872350 4.619221 2.667327 3.396754 40 H 3.755205 4.025700 2.674450 4.583196 2.142991 41 H 4.854060 7.113350 6.283593 9.830532 6.939748 42 H 7.578836 9.968888 9.583964 13.944746 10.595663 43 H 6.468630 8.673095 8.597232 13.567643 9.808985 44 H 3.048898 4.665113 4.601968 9.545484 5.747048 45 H 2.623875 3.921961 3.447476 7.860617 4.309556 46 H 2.745579 4.788897 4.146476 8.476550 5.019908 47 H 2.700006 4.528847 4.396392 9.376437 5.559538 48 H 3.427346 5.714998 5.377452 10.153992 6.477981 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012782 9.055349 9.014346 7.910064 6.698293 27 C 8.711427 9.628096 9.391612 8.171425 7.077102 28 C 10.088309 11.009976 10.756325 9.517843 8.443347 29 C 10.818266 11.837001 11.712193 10.533786 9.381841 30 C 10.271400 11.383839 11.419657 10.339546 9.106176 31 C 8.914036 10.045530 10.136043 9.105277 7.844619 32 H 8.885830 9.449523 9.195014 8.331431 7.694816 33 H 8.971419 10.023990 10.224440 9.401961 8.275189 34 H 5.160352 6.037538 5.860445 4.727903 3.549563 35 H 6.797836 8.060864 8.379137 7.515102 6.143213 36 H 2.914577 4.237208 5.264653 5.281289 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392033 38 H 2.141186 1.080233 2.150208 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138018 1.079759 41 H 8.296117 9.100726 8.731252 7.454498 6.457842 42 H 11.893303 12.903492 12.753142 11.555283 10.422618 43 H 10.977783 12.140552 12.261859 11.232146 9.968867 44 H 6.694178 7.868506 8.214079 7.466109 6.219130 45 H 5.285903 6.338328 6.570801 5.815861 4.650926 46 H 6.373827 7.347586 7.216170 6.057977 4.837724 47 H 6.757767 7.899551 8.039780 7.069620 5.768701 48 H 7.786289 8.873246 8.855634 7.735882 6.465805 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174639 5.174345 5.768856 6.330454 6.324729 33 H 3.350727 4.241744 4.665078 4.385959 3.517351 34 H 3.182781 3.590573 4.972493 5.854397 5.615796 35 H 2.706201 3.936684 4.874415 4.944206 4.032101 36 H 7.235578 8.262394 9.532874 9.935544 9.105923 37 H 8.310940 9.147181 10.505874 11.120031 10.450252 38 H 10.030596 10.650337 12.032904 12.827353 12.325750 39 H 8.136487 8.216093 9.514988 10.625635 10.571196 40 H 5.880834 6.139334 7.486921 8.480712 8.301514 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185985 5.164009 5.224164 4.252790 45 H 3.444676 4.433485 5.669944 6.125344 5.452814 46 H 3.359570 3.615946 4.721683 5.487566 5.324598 47 H 3.997808 4.616200 5.527933 5.915376 5.449037 48 H 2.664452 3.042315 3.799655 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771074 0.000000 33 H 2.903740 4.150578 0.000000 34 H 4.417716 5.335162 5.210190 0.000000 35 H 2.797453 7.017058 4.408721 3.506184 0.000000 36 H 7.756713 9.312454 8.044120 5.277435 5.197339 37 H 9.075188 9.309823 9.029053 5.700669 6.818911 38 H 10.973190 10.250828 10.820539 7.063421 8.932392 39 H 9.408833 8.362917 9.784387 4.992139 8.045134 40 H 7.096848 7.194270 7.758565 2.737954 5.590521 41 H 3.357738 5.078025 4.935897 3.150637 4.414765 42 H 3.376615 7.020114 5.159039 6.903255 5.942122 43 H 2.128750 7.008770 3.760231 6.533407 4.522530 44 H 2.962868 5.150191 2.558236 3.528483 2.456105 45 H 4.131931 4.666070 3.717802 2.380900 3.252342 46 H 4.351815 7.433072 6.367157 2.574648 3.053682 47 H 4.501205 8.585475 6.689736 3.864955 2.512794 48 H 3.200025 7.614904 5.754154 3.670504 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278099 0.000000 38 H 4.692975 2.452540 0.000000 39 H 6.294789 4.942075 4.287951 0.000000 40 H 4.757106 4.283379 4.941616 2.468956 0.000000 41 H 8.186643 8.843693 10.146958 7.394868 5.468615 42 H 10.990615 12.198413 13.898525 11.608692 9.502204 43 H 9.597983 11.071249 13.048329 11.517954 9.210498 44 H 5.527606 6.688044 8.668042 8.014718 5.811925 45 H 4.821157 5.458711 7.180135 6.351132 4.310354 46 H 5.805918 6.817153 8.371343 6.278900 3.955882 47 H 5.431199 6.953929 8.829533 7.477539 5.104162 48 H 6.719107 8.079154 9.864349 7.988252 5.618634 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644307 6.233619 4.705341 0.000000 45 H 4.475076 7.182255 6.118875 1.768489 0.000000 46 H 3.380064 6.439963 6.187648 4.649095 4.322116 47 H 4.729276 6.819608 6.074921 4.773346 4.901179 48 H 3.322472 5.107257 4.707018 4.427717 4.772075 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703516 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8671015066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8272728851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000071 0.000017 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2368 2171. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000240 0.000001422 -0.000000147 2 9 0.000001350 0.000001713 0.000000602 3 9 0.000000394 0.000000340 0.000000154 4 8 -0.000000116 -0.000000140 -0.000000035 5 7 0.000001813 -0.000000302 0.000000615 6 7 0.000001359 -0.000001043 0.000000598 7 7 0.000002365 -0.000000655 0.000001069 8 7 -0.000000738 0.000000087 -0.000000222 9 7 -0.000002387 -0.000003300 -0.000001101 10 6 0.000001828 -0.000001433 0.000000985 11 6 0.000002006 0.000000112 0.000001142 12 6 0.000000936 0.000000101 0.000000365 13 6 0.000000406 0.000000386 0.000000053 14 6 -0.000000176 0.000001196 -0.000000031 15 6 -0.000000768 0.000001376 -0.000000275 16 6 -0.000000359 0.000000660 -0.000000217 17 6 -0.000000653 0.000000532 -0.000000381 18 6 -0.000000683 0.000000167 -0.000000334 19 6 -0.000002185 -0.000002797 -0.000001054 20 6 -0.000001143 -0.000000650 -0.000000463 21 6 -0.000001183 -0.000000904 -0.000000626 22 6 -0.000001367 -0.000001617 -0.000000761 23 6 -0.000001841 -0.000002013 -0.000000926 24 6 -0.000001758 -0.000001933 -0.000000659 25 6 -0.000001452 -0.000001167 -0.000000614 26 6 0.000000657 0.000000749 0.000000316 27 6 0.000000459 0.000000355 0.000000062 28 6 0.000000619 0.000000558 0.000000499 29 6 0.000001124 0.000001340 0.000000410 30 6 0.000001301 0.000001693 0.000000527 31 6 0.000000884 0.000001422 0.000000623 32 1 0.000001990 -0.000001834 0.000000914 33 1 0.000002206 0.000000554 0.000001060 34 1 -0.000000298 -0.000000366 -0.000000091 35 1 0.000000223 0.000001644 0.000000076 36 1 -0.000000679 0.000000775 -0.000000305 37 1 -0.000000940 -0.000000479 -0.000000446 38 1 -0.000001525 -0.000001701 -0.000000715 39 1 -0.000002008 -0.000002224 -0.000000901 40 1 -0.000001390 -0.000001011 -0.000000680 41 1 -0.000000060 -0.000000050 -0.000000056 42 1 0.000001254 0.000001504 0.000000565 43 1 0.000001693 0.000002121 0.000000805 44 1 0.000001089 0.000000710 0.000000544 45 1 0.000000779 -0.000000080 0.000000377 46 1 -0.000001087 0.000000821 -0.000000519 47 1 -0.000001081 0.000001766 -0.000000506 48 1 -0.000000617 0.000001597 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001115 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 0.000000060 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= -5.46D-12 DEPred=-2.74D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.44392872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Quartic linear search produced a step of -0.42019. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 -0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 -0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 -0.00000 0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 -0.00000 0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A18 1.92938 0.00000 -0.00000 0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 -0.00000 0.00000 1.89588 A20 1.89976 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 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.995454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092300 6.695096 2 9 0 -1.721947 11.017707 3.033570 3 9 0 2.311680 9.208278 -0.085587 4 8 0 1.182235 8.320716 4.471590 5 7 0 1.081377 11.279533 4.988728 6 7 0 2.355794 11.068392 5.374960 7 7 0 2.181686 13.006232 4.224084 8 7 0 -0.474763 7.323551 6.509809 9 7 0 3.565059 4.010539 12.040683 10 6 0 2.971516 12.130625 4.894060 11 6 0 0.999567 12.431911 4.301574 12 6 0 0.044966 10.310219 5.235653 13 6 0 0.064275 9.133272 4.230943 14 6 0 -1.252580 8.310138 4.388830 15 6 0 -1.247077 7.079947 3.480821 16 6 0 -1.420928 7.886517 5.817137 17 6 0 -2.169439 7.369975 8.065340 18 6 0 -0.874235 7.027269 7.792966 19 6 0 2.814063 4.523574 11.322369 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192551 6.308614 10.084390 22 6 0 0.700496 5.696713 10.942109 23 6 0 1.887082 5.154646 10.438772 24 6 0 2.164375 5.234361 9.071829 25 6 0 1.261869 5.845936 8.221757 26 6 0 0.183829 9.635116 2.804464 27 6 0 1.217017 9.191707 1.985633 28 6 0 1.306609 9.651811 0.684946 29 6 0 0.400634 10.547855 0.149010 30 6 0 -0.631537 11.001404 0.958246 31 6 0 -0.717791 10.539230 2.255859 32 1 0 4.028139 12.282163 5.038557 33 1 0 0.071168 12.800427 3.897906 34 1 0 1.026355 7.880753 5.322889 35 1 0 -2.084115 8.960742 4.117923 36 1 0 -2.727429 7.222473 8.973527 37 1 0 -1.096397 6.741447 10.489470 38 1 0 0.491441 5.641162 12.000464 39 1 0 3.081889 4.815666 8.684646 40 1 0 1.469398 5.902970 7.163664 41 1 0 1.944190 8.496025 2.372373 42 1 0 0.507746 10.883002 -0.871665 43 1 0 -1.364384 11.708311 0.598529 44 1 0 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6.230963 9.481423 5.005264 5.942893 18 C 2.538949 6.268498 8.773736 4.115047 5.456182 19 C 8.173508 11.465310 12.342621 8.000896 9.421262 20 C 3.976222 7.543760 9.507661 4.791884 6.230384 21 C 4.690739 8.615606 10.867734 6.118996 7.231783 22 C 6.061743 9.834948 11.684909 6.998935 8.170416 23 C 6.750407 10.111260 11.286024 6.791765 8.238105 24 C 6.282665 9.220149 9.983585 5.626046 7.374869 25 C 4.970313 7.909971 9.023270 4.493843 6.325268 26 C 5.199207 2.365593 3.614185 2.346011 2.877622 27 C 6.351654 3.615239 2.342758 2.634353 3.660054 28 C 7.500375 4.068644 1.341868 4.015713 4.606816 29 C 7.731749 3.612035 2.345549 4.925012 4.941825 30 C 6.820816 2.344404 3.601030 4.776970 4.388191 31 C 5.519010 1.357241 4.053578 3.666246 3.354643 32 H 8.264877 6.219510 6.217060 4.910568 3.113062 33 H 6.230800 2.672158 5.813058 4.650956 2.126861 34 H 4.165290 4.757586 5.715417 0.970864 3.415610 35 H 2.839518 2.353315 6.087181 3.347201 4.019382 36 H 2.444969 7.120244 10.554789 6.062924 6.844367 37 H 4.413351 8.617897 11.381215 6.625793 7.456211 38 H 6.757349 10.686978 12.732250 8.021293 9.016855 39 H 7.105370 9.668341 9.838966 5.800337 7.709957 40 H 4.910262 7.307728 8.011625 3.629769 5.812773 41 H 6.505544 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901737 43 H 7.252862 2.556210 4.497958 5.741225 5.043754 44 H 3.699610 2.319879 6.397017 3.345311 2.052568 45 H 3.617282 3.891601 6.706827 2.576926 2.053897 46 H 4.227867 4.804233 5.416287 2.555833 5.204301 47 H 3.541572 4.577814 6.406879 3.897639 5.934005 48 H 4.647249 3.726996 4.682560 3.260515 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676386 0.000000 9 N 9.783019 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833388 0.000000 11 C 2.202429 1.316532 5.757195 11.721564 2.080961 12 C 2.436013 3.585712 3.288431 9.918944 3.463417 13 C 3.210066 4.413989 2.959541 9.974463 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698784 6.886923 3.135375 10.288301 6.730760 16 C 4.958173 6.459731 1.300751 8.866555 6.177224 17 C 6.433829 8.090422 2.300817 7.744264 7.690918 18 C 5.710562 7.604182 1.376174 6.844785 7.016958 19 C 8.855299 11.078856 6.466605 1.158954 9.960682 20 C 6.186063 8.270713 2.455428 5.378700 7.481501 21 C 7.164376 9.210770 3.726576 4.819529 8.417046 22 C 7.911264 10.037673 4.865504 3.500823 9.117657 23 C 7.799633 10.017812 5.071412 2.586639 8.976866 24 C 6.909370 9.159854 4.230096 3.503391 8.103314 25 C 6.047724 8.252108 2.851316 4.822609 7.313944 26 C 3.657754 4.167875 4.416634 11.330327 4.285461 27 C 4.038106 4.526793 5.178831 11.552567 4.491599 28 C 5.010362 4.954129 6.520975 12.879336 5.160725 29 C 5.603941 5.081534 7.184860 13.934201 5.624064 30 C 5.332541 4.753867 6.661158 13.758779 5.454151 31 C 4.410865 4.285671 5.338140 12.518361 4.806624 32 H 2.093596 2.144069 6.857736 10.847302 1.077169 33 H 3.225082 2.145468 6.092311 12.480954 3.138945 34 H 3.454152 5.367747 1.993140 8.157961 4.693502 35 H 5.072980 5.879993 3.315347 10.917316 6.017471 36 H 7.319831 8.950334 3.339854 7.701907 8.556283 37 H 7.536464 9.447139 4.069764 5.620790 8.769251 38 H 8.765154 10.843121 5.823339 3.479609 9.938052 39 H 7.111808 9.369758 4.865099 3.484920 8.239500 40 H 5.537756 7.720416 2.495063 5.635459 6.796407 41 H 3.975175 4.881312 4.934005 10.780677 4.541434 42 H 6.516899 5.768608 8.253555 14.943448 6.392990 43 H 6.087982 5.234870 7.413553 14.645067 6.118004 44 H 3.279277 3.905403 3.766912 10.645124 4.105479 45 H 2.600896 4.193050 2.688222 8.939091 3.801599 46 H 5.621117 7.058343 2.928418 9.534939 6.702695 47 H 6.657407 7.844355 3.442933 10.479388 7.722573 48 H 5.897777 6.796855 4.135516 11.231564 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059159 4.642817 4.775070 3.904005 4.685369 18 C 6.701575 4.261754 4.243119 3.657464 4.328554 19 C 10.729667 8.843148 8.893760 8.885359 9.193355 20 C 7.539973 5.241859 5.256240 4.914149 5.440376 21 C 8.506284 6.291224 6.504421 6.129368 6.731575 22 C 9.463036 7.367347 7.566669 7.320517 7.834360 23 C 9.560935 7.552865 7.595343 7.511085 7.870376 24 C 8.713027 6.706152 6.560953 6.562504 6.804672 25 C 7.668878 5.507040 5.307297 5.204428 5.504004 26 C 3.275489 2.527000 1.516899 2.515761 3.005635 27 C 3.988708 3.631446 2.524607 3.556885 3.573076 28 C 4.572005 4.768037 3.792937 4.697690 4.577414 29 C 4.599149 5.104596 4.333169 5.071151 5.083533 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084383 2.547410 3.131200 3.707737 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826904 3.682253 4.707017 5.885204 34 H 4.664423 2.621648 1.920090 2.500076 3.033644 35 H 4.646701 2.757425 2.158268 1.090012 2.154976 36 H 7.928170 5.584984 5.825536 4.937371 5.690481 37 H 8.663977 6.453018 6.799790 6.301031 7.018436 38 H 10.278393 8.231773 8.528936 8.252394 8.813447 39 H 9.030757 7.163000 6.898057 7.032282 7.137696 40 H 7.144185 5.016979 4.583675 4.572016 4.725235 41 H 4.483897 3.885450 2.719273 3.784176 3.663075 42 H 5.422491 6.151551 5.412470 6.114834 6.040428 43 H 4.452461 5.044190 4.676144 5.091804 5.453726 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166500 4.169162 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018466 2.496353 3.709271 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427687 2.792063 24 C 5.520992 4.935161 3.752753 2.447906 2.416839 25 C 4.140479 3.757797 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727610 10.276220 6.743219 27 C 4.831427 7.193721 6.540890 10.560145 7.378070 28 C 6.074134 8.471121 7.884685 11.904873 8.754093 29 C 6.521385 8.909123 8.511750 12.921322 9.526841 30 C 5.825331 8.127927 7.909871 12.698405 9.050878 31 C 4.495996 6.775066 6.558803 11.439568 7.717105 32 H 7.044162 8.467643 7.696360 10.057633 7.993656 33 H 5.482363 7.202613 7.028132 11.452180 8.019007 34 H 2.496699 4.242055 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821536 2.724495 2.720695 4.572130 2.154555 38 H 6.850716 5.055123 4.635666 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755207 4.025700 2.674450 4.583196 2.142991 41 H 4.854062 7.113354 6.283597 9.830538 6.939753 42 H 7.578837 9.968888 9.583965 13.944744 10.595664 43 H 6.468630 8.673092 8.597228 13.567631 9.808979 44 H 3.048893 4.665105 4.601952 9.545448 5.747025 45 H 2.623880 3.921966 3.447467 7.860581 4.309535 46 H 2.745580 4.788898 4.146484 8.476574 5.019923 47 H 2.700006 4.528847 4.396401 9.376463 5.559554 48 H 3.427346 5.714998 5.377457 10.154010 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012777 9.055343 9.014341 7.910061 6.698291 27 C 8.711427 9.628096 9.391614 8.171428 7.077106 28 C 10.088310 11.009976 10.756327 9.517848 8.443352 29 C 10.818262 11.836997 11.712192 10.533788 9.381844 30 C 10.271391 11.383830 11.419650 10.339542 9.106175 31 C 8.914027 10.045519 10.136033 9.105271 7.844615 32 H 8.885828 9.449513 9.194996 8.331411 7.694805 33 H 8.971386 10.023952 10.224404 9.401933 8.275167 34 H 5.160353 6.037537 5.860441 4.727899 3.549561 35 H 6.797832 8.060860 8.379135 7.515103 6.143214 36 H 2.914577 4.237208 5.264652 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296121 9.100731 8.731258 7.454505 6.457849 42 H 11.893300 12.903489 12.753142 11.555286 10.422622 43 H 10.977772 12.140540 12.261849 11.232141 9.968864 44 H 6.694150 7.868474 8.214047 7.466080 6.219106 45 H 5.285882 6.338300 6.570769 5.815829 4.650899 46 H 6.373842 7.347604 7.216192 6.058001 4.837745 47 H 6.757781 7.899569 8.039803 7.069645 5.768722 48 H 7.786297 8.873259 8.855650 7.735900 6.465820 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174625 5.174328 5.768830 6.330424 6.324702 33 H 3.350747 4.241771 4.665106 4.385983 3.517368 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874414 4.944206 4.032101 36 H 7.235579 8.262396 9.532876 9.935544 9.105921 37 H 8.310933 9.147179 10.505872 11.120025 10.450242 38 H 10.030588 10.650336 12.032902 12.827347 12.325739 39 H 8.136485 8.216097 9.514994 10.625639 10.571194 40 H 5.880835 6.139340 7.486929 8.480718 8.301516 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359572 3.615948 4.721686 5.487571 5.324602 47 H 3.997809 4.616200 5.527935 5.915379 5.449041 48 H 2.664453 3.042315 3.799657 4.217372 3.951513 31 32 33 34 35 31 C 0.000000 32 H 5.771055 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335163 5.210197 0.000000 35 H 2.797453 7.017054 4.408722 3.506186 0.000000 36 H 7.756711 9.312472 8.044106 5.277441 5.197338 37 H 9.075177 9.309826 9.029018 5.700671 6.818905 38 H 10.973177 10.250818 10.820496 7.063420 8.932387 39 H 9.408828 8.362890 9.784362 4.992133 8.045136 40 H 7.096848 7.194258 7.758553 2.737950 5.590525 41 H 3.357738 5.078013 4.935923 3.150639 4.414764 42 H 3.376615 7.020081 5.159063 6.903257 5.942122 43 H 2.128750 7.008741 3.760242 6.533407 4.522530 44 H 2.962870 5.150192 2.558231 3.528479 2.456105 45 H 4.131931 4.666074 3.717798 2.380894 3.252348 46 H 4.351818 7.433069 6.367169 2.574652 3.053682 47 H 4.501208 8.585471 6.689743 3.864959 2.512794 48 H 3.200029 7.614894 5.754168 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278099 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294788 4.942074 4.287950 0.000000 40 H 4.757105 4.283379 4.941616 2.468956 0.000000 41 H 8.186647 8.843697 10.146962 7.394876 5.468623 42 H 10.990615 12.198407 13.898520 11.608698 9.502211 43 H 9.597980 11.071236 13.048314 11.517951 9.210500 44 H 5.527599 6.688018 8.668008 8.014690 5.811905 45 H 4.821163 5.458695 7.180108 6.351098 4.310328 46 H 5.805919 6.817164 8.371360 6.278926 3.955905 47 H 5.431199 6.953939 8.829551 7.477566 5.104184 48 H 6.719107 8.079159 9.864360 7.988273 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380065 6.439968 6.187653 4.649093 4.322116 47 H 4.729275 6.819612 6.074926 4.773345 4.901182 48 H 3.322470 5.107261 4.707024 4.427717 4.772076 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676238747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277952491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000028 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000222 0.000001389 -0.000000113 2 9 0.000001326 0.000001688 0.000000626 3 9 0.000000401 0.000000324 0.000000157 4 8 -0.000000126 -0.000000245 -0.000000046 5 7 0.000001383 -0.000000277 0.000000671 6 7 0.000001309 -0.000001054 0.000000636 7 7 0.000002391 -0.000000670 0.000001132 8 7 -0.000000644 0.000000243 -0.000000344 9 7 -0.000002401 -0.000003370 -0.000001123 10 6 0.000001963 -0.000001200 0.000000881 11 6 0.000002078 -0.000000120 0.000000990 12 6 0.000000934 0.000000214 0.000000469 13 6 0.000000337 0.000000482 0.000000152 14 6 -0.000000119 0.000001092 -0.000000061 15 6 -0.000000769 0.000001331 -0.000000377 16 6 -0.000000287 0.000000835 -0.000000157 17 6 -0.000000640 0.000000686 -0.000000263 18 6 -0.000000823 0.000000051 -0.000000389 19 6 -0.000002168 -0.000002741 -0.000001032 20 6 -0.000001109 -0.000000689 -0.000000549 21 6 -0.000001170 -0.000000875 -0.000000513 22 6 -0.000001474 -0.000001580 -0.000000704 23 6 -0.000001790 -0.000002075 -0.000000801 24 6 -0.000001751 -0.000001870 -0.000000798 25 6 -0.000001425 -0.000001184 -0.000000681 26 6 0.000000519 0.000000788 0.000000284 27 6 0.000000332 0.000000414 0.000000198 28 6 0.000000552 0.000000733 0.000000251 29 6 0.000001064 0.000001290 0.000000527 30 6 0.000001342 0.000001600 0.000000652 31 6 0.000001166 0.000001301 0.000000464 32 1 0.000001990 -0.000001849 0.000000952 33 1 0.000002291 0.000000518 0.000001064 34 1 -0.000000327 -0.000000313 -0.000000163 35 1 0.000000252 0.000001628 0.000000114 36 1 -0.000000695 0.000000739 -0.000000331 37 1 -0.000000960 -0.000000491 -0.000000450 38 1 -0.000001539 -0.000001716 -0.000000740 39 1 -0.000001972 -0.000002264 -0.000000926 40 1 -0.000001393 -0.000001027 -0.000000650 41 1 0.000000016 -0.000000097 0.000000005 42 1 0.000001258 0.000001481 0.000000604 43 1 0.000001696 0.000002109 0.000000790 44 1 0.000001247 0.000000715 0.000000568 45 1 0.000000732 -0.000000099 0.000000339 46 1 -0.000001101 0.000000826 -0.000000525 47 1 -0.000001066 0.000001776 -0.000000508 48 1 -0.000000608 0.000001553 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000020 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 4.09D-12 DEPred=-2.00D-11 R=-2.05D-01 Trust test=-2.05D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.02285338D-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= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 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R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.229582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900722 8.092300 6.695098 2 9 0 -1.721950 11.017704 3.033565 3 9 0 2.311683 9.208276 -0.085583 4 8 0 1.182236 8.320723 4.471594 5 7 0 1.081375 11.279538 4.988728 6 7 0 2.355789 11.068401 5.374969 7 7 0 2.181687 13.006234 4.224079 8 7 0 -0.474761 7.323555 6.509811 9 7 0 3.565055 4.010524 12.040677 10 6 0 2.971514 12.130632 4.894067 11 6 0 0.999568 12.431912 4.301565 12 6 0 0.044963 10.310226 5.235652 13 6 0 0.064275 9.133276 4.230944 14 6 0 -1.252579 8.310141 4.388832 15 6 0 -1.247075 7.079949 3.480824 16 6 0 -1.420926 7.886521 5.817139 17 6 0 -2.169438 7.369975 8.065342 18 6 0 -0.874233 7.027271 7.792968 19 6 0 2.814061 4.523563 11.322365 20 6 0 0.071306 6.388394 8.713538 21 6 0 -0.192548 6.308616 10.084391 22 6 0 0.700498 5.696711 10.942109 23 6 0 1.887081 5.154640 10.438770 24 6 0 2.164373 5.234353 9.071826 25 6 0 1.261868 5.845932 8.221755 26 6 0 0.183829 9.635116 2.804464 27 6 0 1.217018 9.191708 1.985636 28 6 0 1.306611 9.651808 0.684947 29 6 0 0.400634 10.547849 0.149008 30 6 0 -0.631539 11.001398 0.958242 31 6 0 -0.717793 10.539227 2.255856 32 1 0 4.028135 12.282171 5.038569 33 1 0 0.071172 12.800425 3.897889 34 1 0 1.026356 7.880761 5.322894 35 1 0 -2.084115 8.960744 4.117925 36 1 0 -2.727428 7.222470 8.973528 37 1 0 -1.096391 6.741453 10.489472 38 1 0 0.491445 5.641162 12.000464 39 1 0 3.081885 4.815654 8.684642 40 1 0 1.469395 5.902965 7.163663 41 1 0 1.944193 8.496029 2.372378 42 1 0 0.507745 10.882993 -0.871668 43 1 0 -1.364388 11.708301 0.598522 44 1 0 -0.909884 10.827902 5.198365 45 1 0 0.190818 9.913842 6.237837 46 1 0 -0.389451 6.452574 3.715219 47 1 0 -2.156662 6.498617 3.621133 48 1 0 -1.184045 7.378477 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832630 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378409 3.427805 5.617154 3.005360 0.000000 6 N 6.183108 4.702414 5.768851 3.121386 1.348293 7 N 7.488896 4.539819 5.745832 4.797310 2.185601 8 N 2.551584 5.223648 7.403761 2.809682 4.514981 9 N 9.329651 12.577005 13.252689 9.030319 10.427714 10 C 7.350849 5.169978 5.811408 4.230296 2.075077 11 C 6.306623 3.318805 5.600050 4.118756 1.344191 12 C 3.965632 2.910617 5.887942 2.415635 1.440378 13 C 3.993356 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753793 3.991424 5.469351 2.902188 5.033091 16 C 1.732902 4.200382 7.107851 2.962343 4.296551 17 C 1.712920 6.230967 9.481422 5.005263 5.942897 18 C 2.538949 6.268500 8.773734 4.115046 5.456184 19 C 8.173507 11.465316 12.342618 8.000897 9.421272 20 C 3.976222 7.543764 9.507658 4.791884 6.230389 21 C 4.690740 8.615610 10.867731 6.118995 7.231786 22 C 6.061744 9.834953 11.684905 6.998934 8.170421 23 C 6.750406 10.111266 11.286021 6.791766 8.238113 24 C 6.282665 9.220155 9.983582 5.626048 7.374879 25 C 4.970312 7.909976 9.023267 4.493845 6.325276 26 C 5.199208 2.365593 3.614185 2.346011 2.877624 27 C 6.351655 3.615239 2.342758 2.634352 3.660054 28 C 7.500375 4.068643 1.341868 4.015713 4.606817 29 C 7.731750 3.612035 2.345549 4.925011 4.941828 30 C 6.820818 2.344404 3.601030 4.776969 4.388195 31 C 5.519012 1.357241 4.053578 3.666246 3.354647 32 H 8.264875 6.219517 6.217072 4.910568 3.113062 33 H 6.230808 2.672159 5.813044 4.650949 2.126861 34 H 4.165289 4.757586 5.715417 0.970864 3.415608 35 H 2.839518 2.353314 6.087183 3.347201 4.019382 36 H 2.444969 7.120249 10.554789 6.062923 6.844371 37 H 4.413352 8.617900 11.381212 6.625790 7.456211 38 H 6.757350 10.686983 12.732247 8.021292 9.016859 39 H 7.105369 9.668346 9.838963 5.800340 7.709969 40 H 4.910261 7.307732 8.011623 3.629773 5.812783 41 H 6.505544 4.498513 2.585328 2.240093 3.916333 42 H 8.755659 4.498948 2.583950 5.964110 5.901740 43 H 7.252864 2.556210 4.497958 5.741225 5.043759 44 H 3.699616 2.319878 6.397015 3.345311 2.052568 45 H 3.617281 3.891600 6.706828 2.576927 2.053897 46 H 4.227867 4.804230 5.416283 2.555833 5.204300 47 H 3.541570 4.577812 6.406879 3.897639 5.934005 48 H 4.647248 3.726992 4.682561 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676386 0.000000 9 N 9.783027 11.997321 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833397 0.000000 11 C 2.202429 1.316532 5.757196 11.721576 2.080961 12 C 2.436013 3.585712 3.288433 9.918955 3.463417 13 C 3.210068 4.413987 2.959541 9.974467 4.227991 14 C 4.647665 5.820191 2.465137 10.012344 5.717900 15 C 5.698786 6.886922 3.135375 10.288297 6.730761 16 C 4.958171 6.459732 1.300751 8.866555 6.177222 17 C 6.433828 8.090426 2.300817 7.744263 7.690918 18 C 5.710560 7.604184 1.376174 6.844785 7.016957 19 C 8.855306 11.078866 6.466605 1.158954 9.960688 20 C 6.186063 8.270717 2.455428 5.378699 7.481501 21 C 7.164372 9.210773 3.726576 4.819529 8.417043 22 C 7.911264 10.037678 4.865504 3.500823 9.117657 23 C 7.799637 10.017820 5.071412 2.586639 8.976870 24 C 6.909378 9.159863 4.230096 3.503391 8.103321 25 C 6.047730 8.252115 2.851317 4.822609 7.313949 26 C 3.657760 4.167875 4.416633 11.330329 4.285466 27 C 4.038113 4.526790 5.178829 11.552567 4.491603 28 C 5.010371 4.954129 6.520973 12.879335 5.160732 29 C 5.603952 5.081537 7.184859 13.934202 5.624074 30 C 5.332551 4.753873 6.661158 13.758782 5.454162 31 C 4.410873 4.285675 5.338140 12.518365 4.806632 32 H 2.093596 2.144069 6.857733 10.847309 1.077169 33 H 3.225081 2.145468 6.092313 12.480969 3.138945 34 H 3.454150 5.367743 1.993139 8.157962 4.693499 35 H 5.072980 5.879994 3.315347 10.917317 6.017472 36 H 7.319830 8.950341 3.339854 7.701906 8.556284 37 H 7.536456 9.447139 4.069763 5.620791 8.769245 38 H 8.765152 10.843125 5.823338 3.479609 9.938050 39 H 7.111820 9.369769 4.865099 3.484919 8.239511 40 H 5.537766 7.720424 2.495064 5.635459 6.796416 41 H 3.975180 4.881307 4.934003 10.780675 4.541436 42 H 6.516910 5.768612 8.253554 14.943448 6.393001 43 H 6.087991 5.234878 7.413553 14.645071 6.118015 44 H 3.279276 3.905404 3.766917 10.645138 4.105479 45 H 2.600894 4.193050 2.688225 8.939105 3.801598 46 H 5.621119 7.058340 2.928418 9.534935 6.702694 47 H 6.657408 7.844355 3.442931 10.479379 7.722574 48 H 5.897782 6.796855 4.135516 11.231561 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429396 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862127 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891592 2.505242 1.499285 2.477731 17 C 7.059165 4.642821 4.775071 3.904006 4.685367 18 C 6.701580 4.261758 4.243120 3.657464 4.328553 19 C 10.729679 8.843158 8.893764 8.885359 9.193351 20 C 7.539979 5.241865 5.256241 4.914149 5.440374 21 C 8.506290 6.291229 6.504422 6.129368 6.731573 22 C 9.463044 7.367354 7.566670 7.320517 7.834358 23 C 9.560944 7.552874 7.595346 7.511085 7.870373 24 C 8.713037 6.706162 6.560957 6.562504 6.804668 25 C 7.668887 5.507049 5.307300 5.204428 5.504001 26 C 3.275486 2.527000 1.516899 2.515761 3.005633 27 C 3.988702 3.631446 2.524607 3.556885 3.573076 28 C 4.572000 4.768037 3.792937 4.697690 4.577412 29 C 4.599147 5.104597 4.333169 5.071150 5.083530 30 C 3.985561 4.385386 3.832051 4.404260 4.703197 31 C 3.273609 3.084383 2.547410 3.131199 3.707734 32 H 3.120547 4.448940 5.126401 6.639664 7.570834 33 H 1.077347 2.826904 3.682248 4.707016 5.885199 34 H 4.664419 2.621649 1.920091 2.500076 3.033646 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928179 5.584989 5.825537 4.937371 5.690479 37 H 8.663981 6.453020 6.799790 6.301030 7.018435 38 H 10.278401 8.231779 8.528937 8.252394 8.813445 39 H 9.030769 7.163012 6.898062 7.032282 7.137692 40 H 7.144193 5.016990 4.583679 4.572016 4.725230 41 H 4.483889 3.885450 2.719273 3.784177 3.663076 42 H 5.422489 6.151552 5.412470 6.114833 6.040425 43 H 4.452464 5.044190 4.676144 5.091802 5.453721 44 H 2.650115 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207090 46 H 6.166495 4.169162 2.767310 2.156224 1.088145 47 H 6.754907 4.688516 3.499409 2.165259 1.088569 48 H 5.812565 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018466 2.496353 3.709271 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140479 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192379 5.727611 10.276222 6.743220 27 C 4.831427 7.193721 6.540889 10.560144 7.378068 28 C 6.074133 8.471121 7.884684 11.904872 8.754092 29 C 6.521385 8.909124 8.511749 12.921322 9.526841 30 C 5.825330 8.127929 7.909871 12.698408 9.050879 31 C 4.495996 6.775068 6.558804 11.439571 7.717107 32 H 7.044160 8.467640 7.696357 10.057638 7.993654 33 H 5.482366 7.202623 7.028139 11.452193 8.019016 34 H 2.496698 4.242053 3.231401 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776741 5.690561 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635666 2.665218 3.396874 39 H 6.158580 5.872348 4.619221 2.667327 3.396753 40 H 3.755207 4.025699 2.674450 4.583196 2.142991 41 H 4.854061 7.113353 6.283595 9.830535 6.939751 42 H 7.578837 9.968889 9.583965 13.944744 10.595663 43 H 6.468630 8.673095 8.597229 13.567635 9.808981 44 H 3.048896 4.665113 4.601959 9.545461 5.747034 45 H 2.623879 3.921969 3.447472 7.860594 4.309543 46 H 2.745581 4.788898 4.146484 8.476570 5.019921 47 H 2.700005 4.528843 4.396397 9.376455 5.559549 48 H 3.427346 5.714997 5.377456 10.154008 6.477990 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012777 9.055344 9.014342 7.910063 6.698293 27 C 8.711425 9.628095 9.391613 8.171428 7.077105 28 C 10.088308 11.009975 10.756326 9.517847 8.443351 29 C 10.818262 11.836997 11.712192 10.533788 9.381844 30 C 10.271393 11.383832 11.419652 10.339544 9.106176 31 C 8.914029 10.045521 10.136036 9.105274 7.844618 32 H 8.885823 9.449510 9.194998 8.331417 7.694809 33 H 8.971395 10.023963 10.224416 9.401944 8.275177 34 H 5.160351 6.037536 5.860442 4.727902 3.549563 35 H 6.797832 8.060861 8.379136 7.515103 6.143214 36 H 2.914578 4.237208 5.264652 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296118 9.100728 8.731256 7.454503 6.457847 42 H 11.893299 12.903488 12.753142 11.555286 10.422621 43 H 10.977774 12.140543 12.261852 11.232143 9.968866 44 H 6.694159 7.868484 8.214059 7.466093 6.219117 45 H 5.285887 6.338308 6.570780 5.815843 4.650911 46 H 6.373841 7.347602 7.216188 6.057996 4.837741 47 H 6.757777 7.899564 8.039796 7.069637 5.768715 48 H 7.786296 8.873257 8.855648 7.735897 6.465818 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174632 5.174335 5.768842 6.330438 6.324715 33 H 3.350739 4.241759 4.665093 4.385973 3.517361 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032101 36 H 7.235580 8.262396 9.532876 9.935545 9.105924 37 H 8.310933 9.147177 10.505870 11.120024 10.450243 38 H 10.030588 10.650334 12.032901 12.827347 12.325741 39 H 8.136488 8.216097 9.514993 10.625639 10.571197 40 H 5.880837 6.139339 7.486927 8.480718 8.301517 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164009 5.224165 4.252790 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359569 3.615945 4.721681 5.487565 5.324597 47 H 3.997809 4.616201 5.527934 5.915377 5.449039 48 H 2.664453 3.042317 3.799657 4.217369 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771064 0.000000 33 H 2.903749 4.150578 0.000000 34 H 4.417716 5.335160 5.210193 0.000000 35 H 2.797453 7.017055 4.408722 3.506186 0.000000 36 H 7.756714 9.312471 8.044119 5.277440 5.197338 37 H 9.075178 9.309816 9.029026 5.700668 6.818905 38 H 10.973180 10.250813 10.820508 7.063418 8.932388 39 H 9.408832 8.362901 9.784373 4.992137 8.045137 40 H 7.096850 7.194265 7.758561 2.737954 5.590525 41 H 3.357738 5.078018 4.935911 3.150638 4.414766 42 H 3.376615 7.020097 5.159053 6.903256 5.942122 43 H 2.128750 7.008755 3.760238 6.533407 4.522530 44 H 2.962869 5.150191 2.558233 3.528480 2.456104 45 H 4.131931 4.666072 3.717799 2.380896 3.252345 46 H 4.351814 7.433070 6.367163 2.574654 3.053682 47 H 4.501206 8.585473 6.689740 3.864960 2.512794 48 H 3.200025 7.614900 5.754161 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757104 4.283378 4.941616 2.468956 0.000000 41 H 8.186646 8.843693 10.146959 7.394875 5.468622 42 H 10.990617 12.198407 13.898519 11.608697 9.502210 43 H 9.597983 11.071238 13.048317 11.517954 9.210501 44 H 5.527608 6.688024 8.668018 8.014703 5.811916 45 H 4.821167 5.458696 7.180114 6.351113 4.310342 46 H 5.805918 6.817164 8.371359 6.278920 3.955900 47 H 5.431194 6.953937 8.829546 7.477557 5.104176 48 H 6.719105 8.079158 9.864358 7.988269 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644307 6.233620 4.705341 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380063 6.439962 6.187647 4.649093 4.322117 47 H 4.729276 6.819610 6.074923 4.773345 4.901181 48 H 3.322474 5.107258 4.707018 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673562123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275275912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3451 3302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2730 375. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 0.000001415 -0.000000129 2 9 0.000001359 0.000001696 0.000000598 3 9 0.000000480 0.000000284 0.000000092 4 8 -0.000000134 -0.000000204 -0.000000028 5 7 0.000001403 -0.000000215 0.000000590 6 7 0.000001205 -0.000001139 0.000000594 7 7 0.000002392 -0.000000655 0.000001133 8 7 -0.000000750 0.000000169 -0.000000365 9 7 -0.000002443 -0.000003299 -0.000001155 10 6 0.000002015 -0.000001125 0.000000843 11 6 0.000002035 -0.000000205 0.000001177 12 6 0.000000986 0.000000248 0.000000420 13 6 0.000000344 0.000000531 0.000000072 14 6 -0.000000145 0.000001131 -0.000000037 15 6 -0.000000769 0.000001343 -0.000000346 16 6 -0.000000257 0.000000776 -0.000000141 17 6 -0.000000628 0.000000646 -0.000000293 18 6 -0.000000761 0.000000078 -0.000000375 19 6 -0.000001871 -0.000002967 -0.000000770 20 6 -0.000001120 -0.000000684 -0.000000533 21 6 -0.000001191 -0.000000887 -0.000000582 22 6 -0.000001648 -0.000001499 -0.000000656 23 6 -0.000001896 -0.000002000 -0.000000864 24 6 -0.000001731 -0.000001849 -0.000001008 25 6 -0.000001483 -0.000001140 -0.000000706 26 6 0.000000419 0.000000876 0.000000271 27 6 0.000000281 0.000000398 0.000000275 28 6 0.000000499 0.000000763 0.000000260 29 6 0.000001027 0.000001341 0.000000522 30 6 0.000001328 0.000001588 0.000000755 31 6 0.000001254 0.000001241 0.000000423 32 1 0.000002007 -0.000001863 0.000000931 33 1 0.000002312 0.000000532 0.000001100 34 1 -0.000000314 -0.000000340 -0.000000160 35 1 0.000000255 0.000001585 0.000000116 36 1 -0.000000694 0.000000761 -0.000000317 37 1 -0.000000954 -0.000000501 -0.000000441 38 1 -0.000001524 -0.000001724 -0.000000692 39 1 -0.000001912 -0.000002276 -0.000000917 40 1 -0.000001384 -0.000001025 -0.000000634 41 1 0.000000028 -0.000000124 -0.000000012 42 1 0.000001271 0.000001484 0.000000595 43 1 0.000001716 0.000002110 0.000000790 44 1 0.000001275 0.000000678 0.000000584 45 1 0.000000739 -0.000000100 0.000000333 46 1 -0.000001107 0.000000822 -0.000000525 47 1 -0.000001065 0.000001771 -0.000000516 48 1 -0.000000607 0.000001555 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000053 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= 6.05D-11 DEPred=-1.23D-12 R=-4.92D+01 Trust test=-4.92D+01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.64955445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24596 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 -0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13446 0.00000 0.00000 0.00000 0.00000 3.13447 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20418 -0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 0.00000 0.00000 -0.00001 -0.00001 -0.89369 D7 -2.97416 0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 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3.12052 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.656357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900734 8.092271 6.695082 2 9 0 -1.721932 11.017718 3.033590 3 9 0 2.311668 9.208283 -0.085597 4 8 0 1.182231 8.320692 4.471576 5 7 0 1.081391 11.279515 4.988727 6 7 0 2.355817 11.068362 5.374921 7 7 0 2.181685 13.006229 4.224093 8 7 0 -0.474766 7.323547 6.509806 9 7 0 3.565067 4.010589 12.040705 10 6 0 2.971530 12.130604 4.894029 11 6 0 0.999566 12.431909 4.301602 12 6 0 0.044983 10.310200 5.235658 13 6 0 0.064278 9.133260 4.230940 14 6 0 -1.252583 8.310135 4.388826 15 6 0 -1.247093 7.079949 3.480809 16 6 0 -1.420932 7.886507 5.817131 17 6 0 -2.169451 7.369949 8.065327 18 6 0 -0.874242 7.027257 7.792960 19 6 0 2.814068 4.523612 11.322386 20 6 0 0.071300 6.388393 8.713536 21 6 0 -0.192565 6.308605 10.084387 22 6 0 0.700485 5.696716 10.942112 23 6 0 1.887084 5.154670 10.438783 24 6 0 2.164386 5.234392 9.071842 25 6 0 1.261877 5.845955 8.221764 26 6 0 0.183831 9.635113 2.804465 27 6 0 1.217012 9.191702 1.985627 28 6 0 1.306604 9.651817 0.684943 29 6 0 0.400635 10.547874 0.149019 30 6 0 -0.631530 11.001425 0.958262 31 6 0 -0.717783 10.539239 2.255871 32 1 0 4.028157 12.282135 5.038501 33 1 0 0.071158 12.800438 3.897966 34 1 0 1.026355 7.880732 5.322878 35 1 0 -2.084113 8.960747 4.117925 36 1 0 -2.727444 7.222439 8.973511 37 1 0 -1.096421 6.741423 10.489461 38 1 0 0.491422 5.641161 12.000464 39 1 0 3.081911 4.815713 8.684665 40 1 0 1.469414 5.902995 7.163673 41 1 0 1.944180 8.496011 2.372357 42 1 0 0.507746 10.883030 -0.871654 43 1 0 -1.364372 11.708341 0.598554 44 1 0 -0.909864 10.827877 5.198390 45 1 0 0.190852 9.913807 6.237838 46 1 0 -0.389474 6.452565 3.715197 47 1 0 -2.156685 6.498624 3.621116 48 1 0 -1.184064 7.378485 2.435931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654757 4.216150 4.778208 0.000000 5 N 5.378428 3.427786 5.617148 3.005370 0.000000 6 N 6.183144 4.702385 5.768804 3.121382 1.348293 7 N 7.488908 4.539790 5.745844 4.797334 2.185601 8 N 2.551584 5.223638 7.403768 2.809683 4.514973 9 N 9.329651 12.576976 13.252707 9.030316 10.427671 10 C 7.350878 5.169945 5.811373 4.230306 2.075077 11 C 6.306627 3.318786 5.600080 4.118782 1.344191 12 C 3.965649 2.910614 5.887940 2.415636 1.440378 13 C 3.993363 2.859262 4.867123 1.402851 2.493025 14 C 2.843006 3.063978 5.790598 2.436243 3.824204 15 C 3.753781 3.991429 5.469355 2.902185 5.033091 16 C 1.732903 4.200379 7.107854 2.962346 4.296554 17 C 1.712920 6.230961 9.481428 5.005271 5.942908 18 C 2.538949 6.268490 8.773743 4.115051 5.456182 19 C 8.173508 11.465289 12.342635 8.000894 9.421233 20 C 3.976222 7.543747 9.507670 4.791886 6.230374 21 C 4.690738 8.615593 10.867745 6.119003 7.231781 22 C 6.061742 9.834932 11.684921 6.998940 8.170405 23 C 6.750407 10.111242 11.286037 6.791765 8.238081 24 C 6.282666 9.220131 9.983596 5.626039 7.374836 25 C 4.970314 7.909955 9.023278 4.493837 6.325241 26 C 5.199212 2.365593 3.614185 2.346011 2.877616 27 C 6.351657 3.615239 2.342758 2.634353 3.660050 28 C 7.500377 4.068643 1.341868 4.015714 4.606808 29 C 7.731751 3.612035 2.345549 4.925012 4.941812 30 C 6.820819 2.344404 3.601030 4.776969 4.388175 31 C 5.519015 1.357241 4.053578 3.666246 3.354629 32 H 8.264911 6.219480 6.217015 4.910573 3.113062 33 H 6.230797 2.672154 5.813109 4.650982 2.126861 34 H 4.165300 4.757583 5.715420 0.970864 3.415613 35 H 2.839518 2.353314 6.087180 3.347200 4.019378 36 H 2.444969 7.120243 10.554794 6.062932 6.844384 37 H 4.413348 8.617887 11.381226 6.625804 7.456220 38 H 6.757348 10.686961 12.732264 8.021300 9.016849 39 H 7.105372 9.668320 9.838976 5.800325 7.709914 40 H 4.910265 7.307713 8.011632 3.629755 5.812738 41 H 6.505548 4.498513 2.585328 2.240094 3.916337 42 H 8.755659 4.498948 2.583950 5.964111 5.901723 43 H 7.252864 2.556210 4.497958 5.741224 5.043736 44 H 3.699620 2.319882 6.397021 3.345310 2.052567 45 H 3.617315 3.891602 6.706822 2.576923 2.053898 46 H 4.227858 4.804233 5.416289 2.555830 5.204303 47 H 3.541552 4.577817 6.406883 3.897637 5.934004 48 H 4.647237 3.726999 4.682564 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829472 6.676383 0.000000 9 N 9.783002 11.997279 7.608337 0.000000 10 C 1.318605 1.356241 6.131516 10.833370 0.000000 11 C 2.202429 1.316532 5.757185 11.721525 2.080961 12 C 2.436013 3.585712 3.288417 9.918909 3.463417 13 C 3.210056 4.413995 2.959536 9.974453 4.227987 14 C 4.647661 5.820192 2.465139 10.012347 5.717897 15 C 5.698776 6.886928 3.135386 10.288327 6.730757 16 C 4.958183 6.459735 1.300751 8.866556 6.177233 17 C 6.433863 8.090434 2.300817 7.744264 7.690947 18 C 5.710580 7.604183 1.376174 6.844785 7.016973 19 C 8.855286 11.078830 6.466607 1.158954 9.960668 20 C 6.186071 8.270706 2.455429 5.378700 7.481508 21 C 7.164398 9.210769 3.726577 4.819529 8.417065 22 C 7.911278 10.037664 4.865504 3.500823 9.117668 23 C 7.799625 10.017791 5.071413 2.586640 8.976858 24 C 6.909347 9.159826 4.230097 3.503391 8.103292 25 C 6.047706 8.252087 2.851317 4.822610 7.313928 26 C 3.657727 4.167876 4.416632 11.330320 4.285443 27 C 4.038074 4.526803 5.178833 11.552571 4.491579 28 C 5.010323 4.954133 6.520977 12.879342 5.160695 29 C 5.603900 5.081523 7.184861 13.934200 5.624025 30 C 5.332503 4.753847 6.661156 13.758770 5.454113 31 C 4.410834 4.285656 5.338136 12.518349 4.806595 32 H 2.093596 2.144069 6.857743 10.847294 1.077169 33 H 3.225081 2.145468 6.092296 12.480907 3.138945 34 H 3.454151 5.367759 1.993143 8.157958 4.693509 35 H 5.072973 5.879985 3.315345 10.917314 6.017463 36 H 7.319871 8.950349 3.339854 7.701906 8.556317 37 H 7.536502 9.447148 4.069764 5.620790 8.769285 38 H 8.765176 10.843116 5.823339 3.479609 9.938070 39 H 7.111767 9.369720 4.865100 3.484920 8.239462 40 H 5.537722 7.720389 2.495065 5.635459 6.796378 41 H 3.975150 4.881332 4.934010 10.780688 4.541425 42 H 6.516856 5.768595 8.253556 14.943449 6.392947 43 H 6.087944 5.234841 7.413549 14.645053 6.117962 44 H 3.279279 3.905400 3.766889 10.645079 4.105479 45 H 2.600903 4.193049 2.688208 8.939048 3.801603 46 H 5.621111 7.058353 2.928434 9.534974 6.702695 47 H 6.657402 7.844358 3.442946 10.479420 7.722570 48 H 5.897763 6.796859 4.135526 11.231592 6.774500 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429409 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862137 3.896598 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505243 1.499285 2.477731 17 C 7.059160 4.642825 4.775075 3.904005 4.685366 18 C 6.701567 4.261746 4.243118 3.657464 4.328561 19 C 10.729632 8.843115 8.893751 8.885362 9.193379 20 C 7.539956 5.241841 5.256235 4.914150 5.440390 21 C 8.506270 6.291212 6.504420 6.129369 6.731585 22 C 9.463015 7.367328 7.566665 7.320518 7.834375 23 C 9.560904 7.552836 7.595335 7.511088 7.870398 24 C 8.712993 6.706116 6.560941 6.562508 6.804698 25 C 7.668851 5.507008 5.307286 5.204431 5.504028 26 C 3.275502 2.526999 1.516898 2.515761 3.005636 27 C 3.988730 3.631445 2.524607 3.556885 3.573078 28 C 4.572024 4.768036 3.792937 4.697691 4.577416 29 C 4.599158 5.104594 4.333169 5.071152 5.083536 30 C 3.985559 4.385382 3.832050 4.404262 4.703205 31 C 3.273607 3.084380 2.547410 3.131200 3.707739 32 H 3.120547 4.448941 5.126393 6.639660 7.570826 33 H 1.077347 2.826905 3.682270 4.707022 5.885218 34 H 4.664433 2.621643 1.920090 2.500080 3.033650 35 H 4.646696 2.757427 2.158268 1.090012 2.154976 36 H 7.928172 5.584994 5.825541 4.937371 5.690476 37 H 8.663971 6.453016 6.799793 6.301030 7.018440 38 H 10.278373 8.231758 8.528934 8.252394 8.813460 39 H 9.030717 7.162958 6.898042 7.032286 7.137727 40 H 7.144154 5.016941 4.583660 4.572020 4.725264 41 H 4.483925 3.885450 2.719273 3.784177 3.663075 42 H 5.422499 6.151548 5.412470 6.114835 6.040432 43 H 4.452451 5.044186 4.676143 5.091804 5.453729 44 H 2.650108 1.086790 2.180973 2.666811 4.136517 45 H 3.277784 1.087552 2.157062 2.841499 4.207095 46 H 6.166512 4.169161 2.767310 2.156224 1.088145 47 H 6.754913 4.688517 3.499409 2.165259 1.088569 48 H 5.812578 4.236034 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717003 6.598904 5.685835 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018464 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447043 2.416783 23 C 6.305995 5.195789 4.258154 1.427687 2.792064 24 C 5.520993 4.935161 3.752754 2.447906 2.416839 25 C 4.140480 3.757798 2.478377 3.711031 1.397696 26 C 3.835237 6.192381 5.727610 10.276214 6.743217 27 C 4.831429 7.193725 6.540893 10.560149 7.378073 28 C 6.074135 8.471125 7.884688 11.904879 8.754098 29 C 6.521386 8.909125 8.511751 12.921321 9.526842 30 C 5.825330 8.127927 7.909868 12.698396 9.050873 31 C 4.495995 6.775066 6.558800 11.439556 7.717099 32 H 7.044174 8.467680 7.696382 10.057630 7.993673 33 H 5.482357 7.202599 7.028113 11.452136 8.018979 34 H 2.496704 4.242064 3.231408 7.103540 3.825673 35 H 2.116861 4.256749 4.325281 9.776738 5.690558 36 H 3.480043 1.076064 2.205937 6.596154 2.931926 37 H 4.821534 2.724493 2.720695 4.572130 2.154555 38 H 6.850715 5.055122 4.635665 2.665218 3.396874 39 H 6.158581 5.872350 4.619221 2.667327 3.396753 40 H 3.755209 4.025701 2.674451 4.583196 2.142991 41 H 4.854064 7.113360 6.283604 9.830548 6.939761 42 H 7.578838 9.968890 9.583967 13.944746 10.595665 43 H 6.468629 8.673091 8.597224 13.567619 9.808972 44 H 3.048883 4.665100 4.601932 9.545405 5.746995 45 H 2.623888 3.921985 3.447463 7.860541 4.309515 46 H 2.745582 4.788898 4.146496 8.476607 5.019943 47 H 2.700005 4.528839 4.396407 9.376493 5.559569 48 H 3.427346 5.714994 5.377463 10.154036 6.478005 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012776 9.055341 9.014336 7.910054 6.698285 27 C 8.711433 9.628102 9.391617 8.171430 7.077107 28 C 10.088316 11.009983 10.756332 9.517852 8.443356 29 C 10.818264 11.836998 11.712192 10.533788 9.381844 30 C 10.271387 11.383824 11.419642 10.339535 9.106169 31 C 8.914021 10.045511 10.136023 9.105260 7.844606 32 H 8.885860 9.449538 9.194999 8.331396 7.694795 33 H 8.971356 10.023916 10.224364 9.401895 8.275135 34 H 5.160360 6.037542 5.860440 4.727892 3.549553 35 H 6.797829 8.060857 8.379133 7.515102 6.143214 36 H 2.914575 4.237206 5.264652 5.281288 4.286551 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138018 1.079759 41 H 8.296133 9.100743 8.731268 7.454511 6.457854 42 H 11.893302 12.903490 12.753143 11.555288 10.422624 43 H 10.977764 12.140530 12.261838 11.232130 9.968856 44 H 6.694124 7.868442 8.214007 7.466037 6.219067 45 H 5.285870 6.338278 6.570732 5.815783 4.650858 46 H 6.373859 7.347627 7.216222 6.058035 4.837776 47 H 6.757791 7.899586 8.039829 7.069678 5.768752 48 H 7.786307 8.873273 8.855673 7.735926 6.465844 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783465 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711729 2.385322 1.380161 32 H 5.174600 5.174297 5.768786 6.330372 6.324654 33 H 3.350780 4.241815 4.665154 4.386024 3.517396 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936682 4.874413 4.944205 4.032100 36 H 7.235582 8.262400 9.532879 9.935546 9.105921 37 H 8.310935 9.147187 10.505879 11.120027 10.450238 38 H 10.030587 10.650343 12.032910 12.827348 12.325732 39 H 8.136475 8.216097 9.514997 10.625638 10.571186 40 H 5.880827 6.139338 7.486930 8.480718 8.301511 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889591 4.185991 5.164016 5.224171 4.252796 45 H 3.444673 4.433480 5.669937 6.125339 5.452811 46 H 3.359572 3.615948 4.721688 5.487573 5.324604 47 H 3.997811 4.616202 5.527938 5.915384 5.449046 48 H 2.664455 3.042317 3.799661 4.217377 3.951518 31 32 33 34 35 31 C 0.000000 32 H 5.771019 0.000000 33 H 2.903778 4.150578 0.000000 34 H 4.417715 5.335170 5.210209 0.000000 35 H 2.797452 7.017045 4.408719 3.506188 0.000000 36 H 7.756712 9.312517 8.044091 5.277450 5.197336 37 H 9.075173 9.309874 9.028992 5.700683 6.818901 38 H 10.973169 10.250852 10.820459 7.063427 8.932383 39 H 9.408816 8.362856 9.784321 4.992120 8.045137 40 H 7.096838 7.194231 7.758523 2.737933 5.590527 41 H 3.357738 5.077993 4.935969 3.150641 4.414763 42 H 3.376615 7.020023 5.159103 6.903258 5.942121 43 H 2.128750 7.008690 3.760258 6.533407 4.522529 44 H 2.962875 5.150192 2.558222 3.528471 2.456103 45 H 4.131930 4.666079 3.717790 2.380885 3.252356 46 H 4.351819 7.433067 6.367188 2.574659 3.053682 47 H 4.501211 8.585467 6.689752 3.864965 2.512794 48 H 3.200032 7.614880 5.754190 3.670513 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278095 0.000000 38 H 4.692973 2.452541 0.000000 39 H 6.294789 4.942074 4.287950 0.000000 40 H 4.757107 4.283379 4.941616 2.468956 0.000000 41 H 8.186653 8.843710 10.146976 7.394880 5.468623 42 H 10.990617 12.198409 13.898521 11.608699 9.502212 43 H 9.597978 11.071229 13.048303 11.517940 9.210493 44 H 5.527596 6.687999 8.667978 8.014643 5.811865 45 H 4.821184 5.458698 7.180091 6.351043 4.310279 46 H 5.805918 6.817174 8.371381 6.278966 3.955942 47 H 5.431188 6.953939 8.829563 7.477606 5.104221 48 H 6.719101 8.079163 9.864372 7.988305 5.618680 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644312 6.233627 4.705347 0.000000 45 H 4.475070 7.182249 6.118873 1.768489 0.000000 46 H 3.380064 6.439971 6.187655 4.649089 4.322117 47 H 4.729275 6.819618 6.074932 4.773341 4.901187 48 H 3.322472 5.107267 4.707029 4.427717 4.772080 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8680789865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8282503569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000028 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2923 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 547 169. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000237 0.000001406 -0.000000098 2 9 0.000001206 0.000001708 0.000000694 3 9 0.000000145 0.000000433 0.000000341 4 8 -0.000000027 -0.000000224 -0.000000085 5 7 0.000001587 -0.000000345 0.000000884 6 7 0.000001630 -0.000000957 0.000000684 7 7 0.000002424 -0.000000677 0.000001163 8 7 -0.000000397 0.000000115 -0.000000142 9 7 -0.000002358 -0.000003417 -0.000001100 10 6 0.000001702 -0.000001470 0.000000973 11 6 0.000002023 0.000000127 0.000000605 12 6 0.000000930 0.000000234 0.000000501 13 6 0.000000253 0.000000297 0.000000319 14 6 -0.000000045 0.000001051 -0.000000099 15 6 -0.000000758 0.000001310 -0.000000409 16 6 -0.000000530 0.000001025 -0.000000189 17 6 -0.000000539 0.000000742 -0.000000297 18 6 -0.000000851 -0.000000002 -0.000000340 19 6 -0.000002373 -0.000002594 -0.000001198 20 6 -0.000001195 -0.000000652 -0.000000542 21 6 -0.000001175 -0.000000836 -0.000000548 22 6 -0.000001422 -0.000001595 -0.000000755 23 6 -0.000001651 -0.000002144 -0.000000879 24 6 -0.000001757 -0.000001883 -0.000000650 25 6 -0.000001347 -0.000001247 -0.000000587 26 6 0.000000994 0.000000426 0.000000289 27 6 0.000000500 0.000000375 -0.000000011 28 6 0.000000843 0.000000499 0.000000304 29 6 0.000001202 0.000001180 0.000000458 30 6 0.000001235 0.000001782 0.000000381 31 6 0.000000763 0.000001607 0.000000638 32 1 0.000001967 -0.000001860 0.000000967 33 1 0.000002166 0.000000564 0.000001001 34 1 -0.000000408 -0.000000301 -0.000000187 35 1 0.000000193 0.000001674 0.000000083 36 1 -0.000000699 0.000000711 -0.000000364 37 1 -0.000000935 -0.000000505 -0.000000455 38 1 -0.000001552 -0.000001715 -0.000000719 39 1 -0.000002030 -0.000002254 -0.000000921 40 1 -0.000001394 -0.000001039 -0.000000683 41 1 -0.000000098 0.000000006 -0.000000008 42 1 0.000001249 0.000001507 0.000000559 43 1 0.000001653 0.000002140 0.000000789 44 1 0.000001138 0.000000807 0.000000564 45 1 0.000000710 -0.000000187 0.000000382 46 1 -0.000001067 0.000000806 -0.000000500 47 1 -0.000001078 0.000001806 -0.000000493 48 1 -0.000000590 0.000001564 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000081 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= -6.82D-11 DEPred=-1.66D-11 R= 4.12D+00 Trust test= 4.12D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-8.65097893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -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 0.000181 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.692510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900717 8.092311 6.695103 2 9 0 -1.721955 11.017700 3.033559 3 9 0 2.311687 9.208274 -0.085580 4 8 0 1.182237 8.320732 4.471599 5 7 0 1.081370 11.279545 4.988727 6 7 0 2.355782 11.068412 5.374978 7 7 0 2.181685 13.006238 4.224075 8 7 0 -0.474760 7.323557 6.509813 9 7 0 3.565051 4.010505 12.040670 10 6 0 2.971508 12.130641 4.894073 11 6 0 0.999566 12.431914 4.301556 12 6 0 0.044958 10.310232 5.235650 13 6 0 0.064275 9.133281 4.230946 14 6 0 -1.252577 8.310142 4.388834 15 6 0 -1.247068 7.079947 3.480829 16 6 0 -1.420924 7.886525 5.817142 17 6 0 -2.169433 7.369984 8.065346 18 6 0 -0.874230 7.027275 7.792970 19 6 0 2.814058 4.523548 11.322360 20 6 0 0.071307 6.388394 8.713539 21 6 0 -0.192543 6.308620 10.084393 22 6 0 0.700502 5.696710 10.942109 23 6 0 1.887080 5.154630 10.438767 24 6 0 2.164368 5.234340 9.071822 25 6 0 1.261865 5.845923 8.221753 26 6 0 0.183829 9.635117 2.804464 27 6 0 1.217021 9.191710 1.985638 28 6 0 1.306613 9.651806 0.684948 29 6 0 0.400634 10.547843 0.149006 30 6 0 -0.631541 11.001391 0.958237 31 6 0 -0.717795 10.539224 2.255853 32 1 0 4.028128 12.282183 5.038582 33 1 0 0.071172 12.800423 3.897871 34 1 0 1.026356 7.880768 5.322898 35 1 0 -2.084114 8.960742 4.117924 36 1 0 -2.727423 7.222481 8.973532 37 1 0 -1.096381 6.741464 10.489476 38 1 0 0.491451 5.641164 12.000464 39 1 0 3.081876 4.815634 8.684636 40 1 0 1.469388 5.902952 7.163660 41 1 0 1.944197 8.496034 2.372383 42 1 0 0.507746 10.882984 -0.871672 43 1 0 -1.364391 11.708292 0.598514 44 1 0 -0.909890 10.827908 5.198359 45 1 0 0.190810 9.913851 6.237837 46 1 0 -0.389443 6.452575 3.715228 47 1 0 -2.156654 6.498614 3.621137 48 1 0 -1.184036 7.378473 2.435948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625091 5.410482 0.000000 4 O 4.654747 4.216151 4.778207 0.000000 5 N 5.378401 3.427809 5.617155 3.005358 0.000000 6 N 6.183097 4.702420 5.768860 3.121386 1.348293 7 N 7.488890 4.539825 5.745829 4.797304 2.185601 8 N 2.551585 5.223651 7.403759 2.809682 4.514984 9 N 9.329651 12.577013 13.252685 9.030321 10.427728 10 C 7.350840 5.169985 5.811414 4.230293 2.075077 11 C 6.306618 3.318809 5.600043 4.118751 1.344191 12 C 3.965625 2.910618 5.887942 2.415635 1.440378 13 C 3.993353 2.859263 4.867122 1.402851 2.493024 14 C 2.843008 3.063978 5.790596 2.436244 3.824204 15 C 3.753797 3.991424 5.469350 2.902188 5.033091 16 C 1.732902 4.200382 7.107850 2.962342 4.296549 17 C 1.712920 6.230967 9.481421 5.005261 5.942893 18 C 2.538949 6.268503 8.773733 4.115046 5.456185 19 C 8.173507 11.465323 12.342614 8.000898 9.421285 20 C 3.976222 7.543768 9.507656 4.791884 6.230394 21 C 4.690740 8.615613 10.867727 6.118992 7.231788 22 C 6.061744 9.834958 11.684901 6.998933 8.170426 23 C 6.750406 10.111272 11.286018 6.791767 8.238124 24 C 6.282664 9.220162 9.983580 5.626051 7.374894 25 C 4.970312 7.909982 9.023265 4.493849 6.325289 26 C 5.199207 2.365594 3.614185 2.346011 2.877625 27 C 6.351654 3.615240 2.342758 2.634352 3.660055 28 C 7.500374 4.068644 1.341867 4.015713 4.606819 29 C 7.731749 3.612035 2.345548 4.925012 4.941831 30 C 6.820817 2.344404 3.601030 4.776970 4.388198 31 C 5.519010 1.357241 4.053578 3.666246 3.354649 32 H 8.264865 6.219525 6.217083 4.910566 3.113061 33 H 6.230807 2.672159 5.813030 4.650942 2.126861 34 H 4.165285 4.757586 5.715416 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347201 4.019383 36 H 2.444969 7.120249 10.554787 6.062921 6.844367 37 H 4.413353 8.617902 11.381208 6.625786 7.456207 38 H 6.757350 10.686987 12.732242 8.021289 9.016862 39 H 7.105369 9.668355 9.838961 5.800346 7.709988 40 H 4.910260 7.307739 8.011622 3.629780 5.812800 41 H 6.505543 4.498513 2.585328 2.240093 3.916332 42 H 8.755659 4.498949 2.583950 5.964111 5.901744 43 H 7.252863 2.556211 4.497958 5.741225 5.043763 44 H 3.699612 2.319877 6.397014 3.345312 2.052569 45 H 3.617270 3.891600 6.706829 2.576928 2.053897 46 H 4.227870 4.804230 5.416283 2.555834 5.204300 47 H 3.541577 4.577811 6.406878 3.897639 5.934004 48 H 4.647253 3.726992 4.682559 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676388 0.000000 9 N 9.783038 11.997336 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833409 0.000000 11 C 2.202430 1.316532 5.757199 11.721593 2.080961 12 C 2.436013 3.585712 3.288438 9.918968 3.463417 13 C 3.210070 4.413985 2.959543 9.974471 4.227991 14 C 4.647665 5.820191 2.465137 10.012343 5.717900 15 C 5.698788 6.886921 3.135371 10.288287 6.730761 16 C 4.958168 6.459730 1.300751 8.866554 6.177219 17 C 6.433819 8.090423 2.300817 7.744263 7.690910 18 C 5.710557 7.604185 1.376174 6.844785 7.016955 19 C 8.855316 11.078880 6.466605 1.158954 9.960699 20 C 6.186063 8.270721 2.455428 5.378699 7.481502 21 C 7.164368 9.210774 3.726575 4.819530 8.417040 22 C 7.911263 10.037683 4.865503 3.500824 9.117657 23 C 7.799645 10.017831 5.071411 2.586639 8.976878 24 C 6.909392 9.159877 4.230096 3.503390 8.103335 25 C 6.047741 8.252127 2.851316 4.822609 7.313960 26 C 3.657766 4.167873 4.416634 11.330332 4.285470 27 C 4.038120 4.526787 5.178829 11.552567 4.491607 28 C 5.010380 4.954127 6.520972 12.879334 5.160739 29 C 5.603961 5.081538 7.184859 13.934203 5.624083 30 C 5.332560 4.753877 6.661159 13.758786 5.454170 31 C 4.410880 4.285678 5.338141 12.518370 4.806638 32 H 2.093596 2.144069 6.857732 10.847319 1.077169 33 H 3.225082 2.145468 6.092318 12.480987 3.138945 34 H 3.454151 5.367740 1.993138 8.157964 4.693498 35 H 5.072981 5.879995 3.315347 10.917318 6.017473 36 H 7.319820 8.950337 3.339854 7.701906 8.556275 37 H 7.536445 9.447135 4.069762 5.620791 8.769235 38 H 8.765148 10.843128 5.823338 3.479609 9.938047 39 H 7.111841 9.369789 4.865099 3.484919 8.239531 40 H 5.537784 7.720440 2.495064 5.635458 6.796432 41 H 3.975186 4.881301 4.934002 10.780673 4.541438 42 H 6.516921 5.768614 8.253554 14.943449 6.393011 43 H 6.088000 5.234884 7.413555 14.645076 6.118025 44 H 3.279276 3.905405 3.766924 10.645153 4.105478 45 H 2.600892 4.193051 2.688229 8.939120 3.801597 46 H 5.621120 7.058337 2.928412 9.534921 6.702694 47 H 6.657409 7.844354 3.442927 10.479367 7.722573 48 H 5.897784 6.796853 4.135512 11.231550 6.774513 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429393 1.547585 0.000000 14 C 4.697742 2.530031 1.560957 0.000000 15 C 5.862125 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505241 1.499285 2.477731 17 C 7.059165 4.642819 4.775070 3.904006 4.685368 18 C 6.701583 4.261761 4.243121 3.657463 4.328550 19 C 10.729694 8.843171 8.893768 8.885358 9.193342 20 C 7.539986 5.241872 5.256243 4.914148 5.440369 21 C 8.506295 6.291233 6.504422 6.129368 6.731569 22 C 9.463052 7.367360 7.566671 7.320516 7.834352 23 C 9.560957 7.552885 7.595349 7.511085 7.870364 24 C 8.713052 6.706176 6.560962 6.562503 6.804658 25 C 7.668900 5.507062 5.307305 5.204427 5.503991 26 C 3.275482 2.527000 1.516899 2.515761 3.005633 27 C 3.988695 3.631446 2.524608 3.556884 3.573076 28 C 4.571994 4.768038 3.792937 4.697690 4.577411 29 C 4.599143 5.104597 4.333169 5.071150 5.083529 30 C 3.985560 4.385386 3.832051 4.404260 4.703197 31 C 3.273608 3.084383 2.547411 3.131199 3.707734 32 H 3.120548 4.448940 5.126402 6.639664 7.570835 33 H 1.077347 2.826904 3.682244 4.707014 5.885195 34 H 4.664417 2.621650 1.920090 2.500075 3.033643 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928178 5.584987 5.825536 4.937371 5.690480 37 H 8.663982 6.453019 6.799788 6.301030 7.018434 38 H 10.278407 8.231784 8.528938 8.252393 8.813440 39 H 9.030788 7.163029 6.898068 7.032281 7.137680 40 H 7.144209 5.017005 4.583686 4.572014 4.725219 41 H 4.483881 3.885450 2.719273 3.784177 3.663076 42 H 5.422486 6.151552 5.412470 6.114832 6.040424 43 H 4.452465 5.044191 4.676144 5.091802 5.453721 44 H 2.650116 1.086790 2.180974 2.666817 4.136521 45 H 3.277791 1.087552 2.157062 2.841490 4.207089 46 H 6.166492 4.169162 2.767311 2.156224 1.088145 47 H 6.754905 4.688516 3.499409 2.165259 1.088569 48 H 5.812562 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712551 3.018467 2.496353 3.709271 1.398292 22 C 5.963307 4.394558 3.763942 2.447043 2.416783 23 C 6.305994 5.195789 4.258154 1.427687 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140479 3.757796 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727611 10.276224 6.743221 27 C 4.831426 7.193719 6.540888 10.560144 7.378068 28 C 6.074133 8.471120 7.884683 11.904871 8.754091 29 C 6.521384 8.909123 8.511749 12.921323 9.526841 30 C 5.825330 8.127929 7.909872 12.698411 9.050881 31 C 4.495996 6.775068 6.558805 11.439576 7.717109 32 H 7.044156 8.467630 7.696352 10.057646 7.993653 33 H 5.482367 7.202626 7.028145 11.452210 8.019026 34 H 2.496696 4.242050 3.231399 7.103545 3.825669 35 H 2.116862 4.256751 4.325284 9.776742 5.690562 36 H 3.480043 1.076064 2.205936 6.596153 2.931926 37 H 4.821535 2.724497 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635666 2.665218 3.396874 39 H 6.158579 5.872348 4.619221 2.667327 3.396753 40 H 3.755207 4.025698 2.674450 4.583196 2.142991 41 H 4.854060 7.113351 6.283594 9.830533 6.939749 42 H 7.578836 9.968888 9.583964 13.944745 10.595663 43 H 6.468630 8.673095 8.597231 13.567640 9.808984 44 H 3.048898 4.665115 4.601966 9.545476 5.747044 45 H 2.623876 3.921963 3.447474 7.860609 4.309551 46 H 2.745580 4.788897 4.146478 8.476557 5.019913 47 H 2.700006 4.528846 4.396395 9.376444 5.559543 48 H 3.427346 5.714998 5.377453 10.153998 6.477985 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012777 9.055344 9.014344 7.910066 6.698296 27 C 8.711423 9.628093 9.391612 8.171429 7.077106 28 C 10.088306 11.009973 10.756325 9.517847 8.443351 29 C 10.818261 11.836996 11.712192 10.533790 9.381845 30 C 10.271394 11.383834 11.419655 10.339548 9.106179 31 C 8.914030 10.045524 10.136040 9.105279 7.844622 32 H 8.885815 9.449506 9.195004 8.331430 7.694818 33 H 8.971405 10.023975 10.224431 9.401960 8.275190 34 H 5.160349 6.037535 5.860443 4.727905 3.549567 35 H 6.797834 8.060862 8.379137 7.515103 6.143215 36 H 2.914579 4.237209 5.264652 5.281286 4.286549 37 H 1.080912 2.127246 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296115 9.100724 8.731253 7.454502 6.457847 42 H 11.893299 12.903488 12.753142 11.555287 10.422622 43 H 10.977776 12.140546 12.261857 11.232148 9.968870 44 H 6.694167 7.868495 8.214073 7.466108 6.219132 45 H 5.285891 6.338315 6.570794 5.815860 4.650927 46 H 6.373833 7.347593 7.216176 6.057982 4.837728 47 H 6.757773 7.899558 8.039786 7.069624 5.768704 48 H 7.786292 8.873251 8.855639 7.735887 6.465808 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373252 2.711730 2.385322 1.380161 32 H 5.174637 5.174342 5.768852 6.330451 6.324726 33 H 3.350729 4.241747 4.665080 4.385961 3.517352 34 H 3.182781 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944206 4.032101 36 H 7.235579 8.262395 9.532875 9.935545 9.105924 37 H 8.310931 9.147174 10.505867 11.120023 10.450243 38 H 10.030589 10.650332 12.032898 12.827346 12.325743 39 H 8.136492 8.216099 9.514994 10.625641 10.571201 40 H 5.880842 6.139342 7.486929 8.480720 8.301521 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400185 3.862769 3.372072 2.159633 1.079897 44 H 2.889585 4.185985 5.164008 5.224163 4.252789 45 H 3.444675 4.433485 5.669944 6.125344 5.452814 46 H 3.359570 3.615946 4.721682 5.487566 5.324598 47 H 3.997808 4.616200 5.527933 5.915376 5.449038 48 H 2.664452 3.042315 3.799655 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771072 0.000000 33 H 2.903741 4.150578 0.000000 34 H 4.417716 5.335159 5.210190 0.000000 35 H 2.797453 7.017057 4.408722 3.506185 0.000000 36 H 7.756714 9.312459 8.044123 5.277437 5.197339 37 H 9.075178 9.309802 9.029033 5.700663 6.818907 38 H 10.973182 10.250806 10.820520 7.063416 8.932389 39 H 9.408838 8.362921 9.784391 4.992143 8.045137 40 H 7.096855 7.194281 7.758575 2.737962 5.590525 41 H 3.357738 5.078022 4.935899 3.150638 4.414765 42 H 3.376615 7.020110 5.159041 6.903256 5.942122 43 H 2.128750 7.008768 3.760232 6.533407 4.522530 44 H 2.962867 5.150191 2.558235 3.528482 2.456105 45 H 4.131931 4.666071 3.717802 2.380899 3.252342 46 H 4.351815 7.433070 6.367158 2.574651 3.053682 47 H 4.501205 8.585473 6.689737 3.864957 2.512794 48 H 3.200025 7.614902 5.754155 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278104 0.000000 38 H 4.692977 2.452541 0.000000 39 H 6.294786 4.942075 4.287950 0.000000 40 H 4.757102 4.283378 4.941617 2.468956 0.000000 41 H 8.186644 8.843688 10.146955 7.394876 5.468623 42 H 10.990616 12.198405 13.898519 11.608699 9.502211 43 H 9.597984 11.071239 13.048320 11.517959 9.210505 44 H 5.527609 6.688028 8.668027 8.014721 5.811932 45 H 4.821161 5.458694 7.180119 6.351134 4.310362 46 H 5.805917 6.817159 8.371350 6.278905 3.955884 47 H 5.431197 6.953937 8.829542 7.477542 5.104161 48 H 6.719106 8.079157 9.864353 7.988257 5.618637 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644307 6.233618 4.705340 0.000000 45 H 4.475076 7.182255 6.118875 1.768489 0.000000 46 H 3.380064 6.439963 6.187648 4.649095 4.322116 47 H 4.729276 6.819608 6.074922 4.773346 4.901179 48 H 3.322473 5.107257 4.707018 4.427716 4.772075 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8672062558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8273776338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000037 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2716. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3109 1731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2716. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2760 412. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000211 0.000001383 -0.000000113 2 9 0.000001421 0.000001709 0.000000556 3 9 0.000000486 0.000000298 0.000000083 4 8 -0.000000172 -0.000000140 -0.000000032 5 7 0.000001528 -0.000000299 0.000000546 6 7 0.000001206 -0.000001060 0.000000618 7 7 0.000002273 -0.000000678 0.000000996 8 7 -0.000000791 0.000000173 -0.000000386 9 7 -0.000002395 -0.000003325 -0.000001099 10 6 0.000001966 -0.000001231 0.000000936 11 6 0.000002167 0.000000002 0.000001280 12 6 0.000000950 0.000000108 0.000000387 13 6 0.000000394 0.000000471 0.000000018 14 6 -0.000000152 0.000001193 -0.000000020 15 6 -0.000000782 0.000001352 -0.000000298 16 6 -0.000000271 0.000000653 -0.000000160 17 6 -0.000000689 0.000000602 -0.000000324 18 6 -0.000000751 0.000000132 -0.000000397 19 6 -0.000002123 -0.000002799 -0.000001012 20 6 -0.000001096 -0.000000669 -0.000000503 21 6 -0.000001182 -0.000000914 -0.000000563 22 6 -0.000001452 -0.000001596 -0.000000708 23 6 -0.000001846 -0.000002042 -0.000000791 24 6 -0.000001753 -0.000001897 -0.000000795 25 6 -0.000001452 -0.000001143 -0.000000712 26 6 0.000000395 0.000000936 0.000000273 27 6 0.000000308 0.000000418 0.000000220 28 6 0.000000475 0.000000742 0.000000323 29 6 0.000001019 0.000001374 0.000000534 30 6 0.000001399 0.000001551 0.000000698 31 6 0.000001145 0.000001236 0.000000428 32 1 0.000002021 -0.000001827 0.000000916 33 1 0.000002330 0.000000498 0.000001124 34 1 -0.000000279 -0.000000375 -0.000000098 35 1 0.000000255 0.000001592 0.000000113 36 1 -0.000000684 0.000000785 -0.000000296 37 1 -0.000000958 -0.000000488 -0.000000443 38 1 -0.000001528 -0.000001708 -0.000000738 39 1 -0.000001967 -0.000002240 -0.000000922 40 1 -0.000001395 -0.000001008 -0.000000640 41 1 0.000000023 -0.000000128 -0.000000003 42 1 0.000001257 0.000001481 0.000000611 43 1 0.000001725 0.000002090 0.000000809 44 1 0.000001202 0.000000673 0.000000563 45 1 0.000000776 -0.000000047 0.000000336 46 1 -0.000001104 0.000000829 -0.000000528 47 1 -0.000001072 0.000001756 -0.000000518 48 1 -0.000000615 0.000001577 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000054 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= 3.14D-11 DEPred=-2.69D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.92258909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Quartic linear search produced a step of -0.79859. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 -0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 0.00000 -0.00000 2.04045 R43 2.62840 0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 -0.00000 -0.00000 -0.00000 1.85974 A3 1.91582 -0.00000 -0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 0.00000 2.12052 A11 2.14921 -0.00000 -0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 0.00000 -0.00000 2.21742 A15 1.97307 0.00000 0.00000 -0.00000 0.00000 1.97307 A16 1.88152 -0.00000 -0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 -0.00000 -0.00000 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0.00000 -3.14013 D28 0.01029 0.00000 0.00000 -0.00000 0.00000 0.01029 D29 -3.14081 0.00000 0.00001 -0.00000 0.00000 -3.14081 D30 1.23289 -0.00000 0.00001 0.00000 0.00002 1.23291 D31 -2.93660 -0.00000 0.00001 0.00000 0.00002 -2.93658 D32 -0.82673 0.00000 0.00001 0.00000 0.00002 -0.82671 D33 -2.93930 0.00000 0.00001 0.00000 0.00002 -2.93928 D34 -0.82561 0.00000 0.00001 0.00000 0.00002 -0.82559 D35 1.28427 0.00000 0.00001 0.00000 0.00002 1.28429 D36 -0.85596 0.00000 0.00001 0.00000 0.00002 -0.85595 D37 1.25773 0.00000 0.00001 0.00000 0.00002 1.25774 D38 -2.91558 0.00000 0.00001 0.00000 0.00002 -2.91556 D39 -0.97090 0.00000 0.00000 -0.00000 0.00000 -0.97090 D40 1.15429 0.00000 0.00000 -0.00000 0.00000 1.15429 D41 -3.06637 0.00000 0.00000 -0.00000 0.00000 -3.06637 D42 -3.07779 0.00000 0.00000 -0.00000 -0.00000 -3.07779 D43 -0.95259 0.00000 0.00000 -0.00000 -0.00000 -0.95259 D44 1.10993 0.00000 0.00000 -0.00000 -0.00000 1.10993 D45 1.08002 0.00000 0.00000 -0.00000 0.00000 1.08002 D46 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0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 0.00000 -0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 0.00000 -0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 -0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D115 0.00512 -0.00000 -0.00000 0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 -0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 -0.00000 0.00000 -0.00000 3.12053 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 -0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 0.00000 -3.13590 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 0.000033 0.000004 NO Predicted change in Energy=-1.868337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900734 8.092269 6.695086 2 9 0 -1.721934 11.017715 3.033583 3 9 0 2.311677 9.208277 -0.085589 4 8 0 1.182233 8.320699 4.471584 5 7 0 1.081387 11.279525 4.988723 6 7 0 2.355813 11.068376 5.374919 7 7 0 2.181679 13.006237 4.224082 8 7 0 -0.474763 7.323556 6.509812 9 7 0 3.565062 4.010564 12.040696 10 6 0 2.971524 12.130617 4.894024 11 6 0 0.999561 12.431916 4.301591 12 6 0 0.044980 10.310209 5.235657 13 6 0 0.064279 9.133265 4.230944 14 6 0 -1.252582 8.310140 4.388831 15 6 0 -1.247092 7.079953 3.480815 16 6 0 -1.420930 7.886513 5.817136 17 6 0 -2.169450 7.369947 8.065331 18 6 0 -0.874240 7.027260 7.792964 19 6 0 2.814064 4.523594 11.322380 20 6 0 0.071302 6.388393 8.713539 21 6 0 -0.192561 6.308606 10.084389 22 6 0 0.700488 5.696711 10.942112 23 6 0 1.887082 5.154659 10.438780 24 6 0 2.164382 5.234381 9.071838 25 6 0 1.261876 5.845950 8.221763 26 6 0 0.183833 9.635113 2.804467 27 6 0 1.217017 9.191702 1.985632 28 6 0 1.306610 9.651812 0.684947 29 6 0 0.400639 10.547864 0.149017 30 6 0 -0.631528 11.001416 0.958257 31 6 0 -0.717783 10.539235 2.255868 32 1 0 4.028151 12.282151 5.038497 33 1 0 0.071153 12.800440 3.897951 34 1 0 1.026355 7.880743 5.322887 35 1 0 -2.084112 8.960752 4.117929 36 1 0 -2.727445 7.222431 8.973512 37 1 0 -1.096413 6.741428 10.489465 38 1 0 0.491427 5.641156 12.000465 39 1 0 3.081904 4.815697 8.684659 40 1 0 1.469410 5.902989 7.163672 41 1 0 1.944187 8.496014 2.372367 42 1 0 0.507751 10.883016 -0.871657 43 1 0 -1.364372 11.708328 0.598544 44 1 0 -0.909868 10.827885 5.198384 45 1 0 0.190847 9.913822 6.237839 46 1 0 -0.389471 6.452571 3.715201 47 1 0 -2.156682 6.498627 3.621126 48 1 0 -1.184067 7.378488 2.435937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832639 0.000000 3 F 8.625095 5.410482 0.000000 4 O 4.654756 4.216151 4.778208 0.000000 5 N 5.378435 3.427787 5.617145 3.005371 0.000000 6 N 6.183149 4.702387 5.768801 3.121383 1.348293 7 N 7.488916 4.539791 5.745839 4.797334 2.185601 8 N 2.551584 5.223639 7.403765 2.809679 4.514975 9 N 9.329651 12.576985 13.252697 9.030315 10.427692 10 C 7.350884 5.169946 5.811369 4.230307 2.075077 11 C 6.306635 3.318786 5.600075 4.118783 1.344191 12 C 3.965656 2.910615 5.887939 2.415637 1.440378 13 C 3.993366 2.859262 4.867122 1.402851 2.493025 14 C 2.843006 3.063976 5.790598 2.436243 3.824203 15 C 3.753778 3.991423 5.469355 2.902187 5.033091 16 C 1.732903 4.200380 7.107853 2.962344 4.296555 17 C 1.712920 6.230968 9.481427 5.005269 5.942917 18 C 2.538949 6.268494 8.773740 4.115049 5.456189 19 C 8.173507 11.465297 12.342626 8.000893 9.421252 20 C 3.976222 7.543753 9.507664 4.791884 6.230385 21 C 4.690739 8.615599 10.867740 6.119000 7.231791 22 C 6.061743 9.834939 11.684914 6.998937 8.170418 23 C 6.750406 10.111249 11.286029 6.791763 8.238097 24 C 6.282665 9.220137 9.983588 5.626039 7.374854 25 C 4.970313 7.909961 9.023272 4.493836 6.325256 26 C 5.199215 2.365593 3.614185 2.346011 2.877615 27 C 6.351660 3.615240 2.342758 2.634353 3.660048 28 C 7.500379 4.068644 1.341868 4.015713 4.606806 29 C 7.731755 3.612035 2.345548 4.925012 4.941811 30 C 6.820824 2.344404 3.601030 4.776970 4.388175 31 C 5.519019 1.357241 4.053578 3.666246 3.354629 32 H 8.264916 6.219482 6.217012 4.910574 3.113061 33 H 6.230806 2.672153 5.813104 4.650982 2.126861 34 H 4.165298 4.757584 5.715419 0.970864 3.415613 35 H 2.839519 2.353311 6.087183 3.347200 4.019375 36 H 2.444969 7.120252 10.554793 6.062931 6.844396 37 H 4.413350 8.617893 11.381222 6.625799 7.456226 38 H 6.757349 10.686970 12.732257 8.021297 9.016861 39 H 7.105370 9.668327 9.838967 5.800327 7.709934 40 H 4.910263 7.307717 8.011625 3.629756 5.812754 41 H 6.505549 4.498513 2.585328 2.240094 3.916334 42 H 8.755663 4.498949 2.583950 5.964111 5.901722 43 H 7.252869 2.556211 4.497958 5.741225 5.043736 44 H 3.699629 2.319882 6.397020 3.345311 2.052567 45 H 3.617320 3.891602 6.706822 2.576925 2.053898 46 H 4.227856 4.804227 5.416284 2.555831 5.204303 47 H 3.541545 4.577813 6.406885 3.897638 5.934004 48 H 4.647234 3.726990 4.682568 3.260521 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676384 0.000000 9 N 9.783024 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833396 0.000000 11 C 2.202429 1.316532 5.757187 11.721549 2.080961 12 C 2.436013 3.585712 3.288419 9.918924 3.463417 13 C 3.210057 4.413994 2.959535 9.974456 4.227987 14 C 4.647661 5.820191 2.465139 10.012346 5.717897 15 C 5.698778 6.886926 3.135387 10.288320 6.730757 16 C 4.958184 6.459736 1.300751 8.866555 6.177233 17 C 6.433871 8.090444 2.300817 7.744263 7.690955 18 C 5.710586 7.604191 1.376174 6.844785 7.016980 19 C 8.855307 11.078853 6.466606 1.158954 9.960691 20 C 6.186082 8.270718 2.455428 5.378699 7.481519 21 C 7.164407 9.210781 3.726576 4.819529 8.417075 22 C 7.911290 10.037680 4.865504 3.500823 9.117682 23 C 7.799643 10.017811 5.071412 2.586639 8.976877 24 C 6.909367 9.159846 4.230097 3.503391 8.103313 25 C 6.047723 8.252103 2.851317 4.822609 7.313945 26 C 3.657727 4.167874 4.416630 11.330321 4.285442 27 C 4.038072 4.526799 5.178831 11.552567 4.491576 28 C 5.010322 4.954129 6.520975 12.879337 5.160692 29 C 5.603900 5.081521 7.184859 13.934198 5.624024 30 C 5.332504 4.753846 6.661155 13.758773 5.454113 31 C 4.410835 4.285655 5.338135 12.518353 4.806594 32 H 2.093596 2.144069 6.857744 10.847322 1.077169 33 H 3.225082 2.145468 6.092298 12.480930 3.138945 34 H 3.454152 5.367759 1.993139 8.157957 4.693510 35 H 5.072971 5.879982 3.315346 10.917315 6.017460 36 H 7.319882 8.950363 3.339854 7.701905 8.556329 37 H 7.536506 9.447156 4.069762 5.620790 8.769290 38 H 8.765187 10.843132 5.823338 3.479609 9.938083 39 H 7.111791 9.369744 4.865100 3.484919 8.239488 40 H 5.537740 7.720405 2.495066 5.635458 6.796397 41 H 3.975147 4.881327 4.934006 10.780681 4.541421 42 H 6.516855 5.768592 8.253555 14.943446 6.392946 43 H 6.087945 5.234841 7.413549 14.645058 6.117963 44 H 3.279279 3.905399 3.766892 10.645097 4.105478 45 H 2.600904 4.193049 2.688211 8.939067 3.801603 46 H 5.621112 7.058351 2.928436 9.534967 6.702695 47 H 6.657403 7.844356 3.442945 10.479407 7.722570 48 H 5.897766 6.796857 4.135527 11.231586 6.774501 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429409 1.547585 0.000000 14 C 4.697744 2.530031 1.560957 0.000000 15 C 5.862135 3.896598 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505243 1.499285 2.477731 17 C 7.059171 4.642833 4.775077 3.904006 4.685362 18 C 6.701576 4.261753 4.243119 3.657464 4.328559 19 C 10.729653 8.843130 8.893754 8.885361 9.193373 20 C 7.539968 5.241850 5.256237 4.914150 5.440387 21 C 8.506282 6.291221 6.504421 6.129369 6.731582 22 C 9.463030 7.367339 7.566666 7.320518 7.834371 23 C 9.560923 7.552849 7.595337 7.511087 7.870393 24 C 8.713012 6.706130 6.560944 6.562507 6.804692 25 C 7.668866 5.507020 5.307289 5.204430 5.504023 26 C 3.275500 2.526999 1.516899 2.515761 3.005634 27 C 3.988726 3.631445 2.524608 3.556886 3.573078 28 C 4.572020 4.768035 3.792937 4.697691 4.577415 29 C 4.599155 5.104594 4.333169 5.071151 5.083533 30 C 3.985557 4.385383 3.832051 4.404261 4.703200 31 C 3.273605 3.084381 2.547410 3.131199 3.707735 32 H 3.120548 4.448941 5.126393 6.639659 7.570827 33 H 1.077347 2.826905 3.682269 4.707019 5.885214 34 H 4.664434 2.621643 1.920089 2.500080 3.033654 35 H 4.646692 2.757423 2.158267 1.090012 2.154976 36 H 7.928187 5.585005 5.825544 4.937371 5.690471 37 H 8.663980 6.453021 6.799793 6.301030 7.018438 38 H 10.278389 8.231768 8.528935 8.252394 8.813456 39 H 9.030738 7.162973 6.898046 7.032285 7.137720 40 H 7.144169 5.016955 4.583663 4.572019 4.725258 41 H 4.483920 3.885449 2.719273 3.784178 3.663079 42 H 5.422496 6.151548 5.412470 6.114834 6.040428 43 H 4.452450 5.044187 4.676144 5.091803 5.453723 44 H 2.650108 1.086790 2.180973 2.666809 4.136515 45 H 3.277785 1.087552 2.157063 2.841499 4.207096 46 H 6.166509 4.169161 2.767309 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812575 4.236034 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018465 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520993 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727610 10.276215 6.743218 27 C 4.831429 7.193725 6.540892 10.560145 7.378071 28 C 6.074135 8.471125 7.884687 11.904874 8.754095 29 C 6.521386 8.909127 8.511751 12.921319 9.526841 30 C 5.825331 8.127931 7.909870 12.698399 9.050875 31 C 4.495996 6.775071 6.558802 11.439560 7.717101 32 H 7.044174 8.467687 7.696388 10.057654 7.993683 33 H 5.482359 7.202611 7.028122 11.452157 8.018991 34 H 2.496702 4.242061 3.231404 7.103539 3.825670 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205936 6.596153 2.931926 37 H 4.821534 2.724495 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158581 5.872349 4.619221 2.667327 3.396753 40 H 3.755209 4.025700 2.674451 4.583195 2.142991 41 H 4.854064 7.113358 6.283600 9.830541 6.939756 42 H 7.578838 9.968892 9.583966 13.944743 10.595664 43 H 6.468630 8.673097 8.597227 13.567623 9.808976 44 H 3.048886 4.665111 4.601941 9.545422 5.747007 45 H 2.623890 3.921993 3.447472 7.860558 4.309527 46 H 2.745583 4.788896 4.146495 8.476601 5.019941 47 H 2.700004 4.528832 4.396402 9.376481 5.559562 48 H 3.427346 5.714992 5.377462 10.154031 6.478003 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012777 9.055342 9.014337 7.910055 6.698286 27 C 8.711430 9.628099 9.391614 8.171426 7.077104 28 C 10.088313 11.009979 10.756328 9.517847 8.443351 29 C 10.818263 11.836997 11.712190 10.533785 9.381842 30 C 10.271390 11.383827 11.419644 10.339536 9.106170 31 C 8.914024 10.045515 10.136026 9.105263 7.844608 32 H 8.885869 9.449552 9.195019 8.331418 7.694813 33 H 8.971369 10.023933 10.224383 9.401913 8.275150 34 H 5.160356 6.037538 5.860438 4.727893 3.549554 35 H 6.797830 8.060858 8.379134 7.515102 6.143214 36 H 2.914577 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100737 8.731261 7.454505 6.457849 42 H 11.893301 12.903489 12.753141 11.555284 10.422620 43 H 10.977768 12.140535 12.261842 11.232133 9.968858 44 H 6.694136 7.868456 8.214023 7.466053 6.219081 45 H 5.285880 6.338291 6.570749 5.815802 4.650875 46 H 6.373857 7.347624 7.216217 6.058029 4.837771 47 H 6.757785 7.899578 8.039819 7.069667 5.768742 48 H 7.786306 8.873271 8.855669 7.735922 6.465840 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373252 2.711730 2.385322 1.380161 32 H 5.174599 5.174295 5.768784 6.330371 6.324654 33 H 3.350776 4.241811 4.665148 4.386019 3.517393 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706201 3.936684 4.874416 4.944207 4.032101 36 H 7.235586 8.262401 9.532880 9.935549 9.105927 37 H 8.310935 9.147184 10.505876 11.120027 10.450242 38 H 10.030588 10.650340 12.032906 12.827348 12.325736 39 H 8.136476 8.216093 9.514992 10.625635 10.571187 40 H 5.880827 6.139335 7.486926 8.480715 8.301510 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400185 3.862769 3.372072 2.159633 1.079897 44 H 2.889590 4.185990 5.164014 5.224170 4.252795 45 H 3.444674 4.433480 5.669937 6.125339 5.452811 46 H 3.359567 3.615944 4.721681 5.487565 5.324596 47 H 3.997811 4.616204 5.527939 5.915383 5.449043 48 H 2.664455 3.042322 3.799663 4.217374 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771019 0.000000 33 H 2.903774 4.150578 0.000000 34 H 4.417715 5.335171 5.210209 0.000000 35 H 2.797452 7.017043 4.408714 3.506188 0.000000 36 H 7.756718 9.312528 8.044107 5.277448 5.197338 37 H 9.075176 9.309878 9.029003 5.700677 6.818902 38 H 10.973174 10.250865 10.820476 7.063423 8.932384 39 H 9.408819 8.362883 9.784340 4.992123 8.045137 40 H 7.096840 7.194250 7.758536 2.737936 5.590526 41 H 3.357738 5.077990 4.935964 3.150641 4.414766 42 H 3.376615 7.020022 5.159098 6.903258 5.942123 43 H 2.128750 7.008691 3.760256 6.533407 4.522530 44 H 2.962873 5.150192 2.558222 3.528471 2.456098 45 H 4.131930 4.666080 3.717791 2.380886 3.252353 46 H 4.351812 7.433068 6.367183 2.574664 3.053682 47 H 4.501208 8.585467 6.689748 3.864967 2.512796 48 H 3.200027 7.614883 5.754184 3.670519 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278101 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757104 4.283379 4.941616 2.468956 0.000000 41 H 8.186652 8.843704 10.146969 7.394874 5.468619 42 H 10.990620 12.198409 13.898521 11.608695 9.502208 43 H 9.597986 11.071234 13.048309 11.517942 9.210493 44 H 5.527610 6.688009 8.667992 8.014659 5.811878 45 H 4.821195 5.458704 7.180103 6.351064 4.310298 46 H 5.805914 6.817174 8.371378 6.278958 3.955936 47 H 5.431179 6.953935 8.829556 7.477594 5.104210 48 H 6.719097 8.079162 9.864370 7.988300 5.618676 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644311 6.233625 4.705346 0.000000 45 H 4.475070 7.182249 6.118873 1.768489 0.000000 46 H 3.380063 6.439963 6.187647 4.649088 4.322121 47 H 4.729279 6.819616 6.074928 4.773339 4.901188 48 H 3.322481 5.107263 4.707021 4.427713 4.772082 46 47 48 46 H 0.000000 47 H 1.770313 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677344582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279058294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000036 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2324 102. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000001393 -0.000000059 2 9 0.000001383 0.000001677 0.000000575 3 9 0.000000415 0.000000317 0.000000135 4 8 -0.000000065 -0.000000109 -0.000000041 5 7 0.000001315 -0.000000267 0.000000773 6 7 0.000001258 -0.000001017 0.000000718 7 7 0.000002441 -0.000000667 0.000001127 8 7 -0.000000596 0.000000138 -0.000000538 9 7 -0.000002401 -0.000003354 -0.000001115 10 6 0.000001930 -0.000001159 0.000000838 11 6 0.000002160 -0.000000212 0.000000934 12 6 0.000001007 0.000000254 0.000000403 13 6 0.000000212 0.000000520 0.000000071 14 6 -0.000000062 0.000001130 0.000000001 15 6 -0.000000753 0.000001339 -0.000000336 16 6 -0.000000489 0.000000868 -0.000000201 17 6 -0.000000744 0.000000683 -0.000000336 18 6 -0.000000909 0.000000091 -0.000000216 19 6 -0.000002201 -0.000002723 -0.000001081 20 6 -0.000001118 -0.000000683 -0.000000490 21 6 -0.000001170 -0.000000882 -0.000000443 22 6 -0.000001468 -0.000001607 -0.000000733 23 6 -0.000001771 -0.000002095 -0.000000729 24 6 -0.000001730 -0.000001880 -0.000000756 25 6 -0.000001344 -0.000001234 -0.000000737 26 6 0.000000504 0.000000822 0.000000229 27 6 0.000000279 0.000000417 0.000000255 28 6 0.000000572 0.000000730 0.000000201 29 6 0.000001031 0.000001313 0.000000550 30 6 0.000001326 0.000001586 0.000000731 31 6 0.000001142 0.000001324 0.000000428 32 1 0.000001993 -0.000001860 0.000000939 33 1 0.000002293 0.000000524 0.000001088 34 1 -0.000000343 -0.000000400 -0.000000162 35 1 0.000000236 0.000001537 0.000000123 36 1 -0.000000673 0.000000748 -0.000000329 37 1 -0.000000961 -0.000000495 -0.000000456 38 1 -0.000001548 -0.000001713 -0.000000750 39 1 -0.000001965 -0.000002243 -0.000000939 40 1 -0.000001391 -0.000000999 -0.000000679 41 1 0.000000017 -0.000000116 0.000000013 42 1 0.000001263 0.000001481 0.000000590 43 1 0.000001716 0.000002098 0.000000790 44 1 0.000001300 0.000000733 0.000000606 45 1 0.000000731 -0.000000160 0.000000314 46 1 -0.000001099 0.000000810 -0.000000514 47 1 -0.000001064 0.000001785 -0.000000519 48 1 -0.000000591 0.000001558 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000001114 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 0.000000038 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= -5.91D-12 DEPred=-1.87D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.07981471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85974 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 -0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20417 0.00000 0.00000 0.00001 0.00001 1.20418 D6 -0.89369 0.00000 0.00000 0.00001 0.00001 -0.89368 D7 -2.97417 0.00000 0.00000 0.00001 0.00001 -2.97416 D8 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 -0.00000 -0.00000 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-3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.243358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092292 6.695097 2 9 0 -1.721944 11.017713 3.033570 3 9 0 2.311672 9.208264 -0.085589 4 8 0 1.182231 8.320717 4.471591 5 7 0 1.081385 11.279532 4.988727 6 7 0 2.355800 11.068388 5.374963 7 7 0 2.181703 13.006223 4.224076 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565065 4.010546 12.040681 10 6 0 2.971528 12.130616 4.894060 11 6 0 0.999582 12.431907 4.301566 12 6 0 0.044969 10.310224 5.235652 13 6 0 0.064273 9.133275 4.230944 14 6 0 -1.252584 8.310145 4.388834 15 6 0 -1.247087 7.079954 3.480825 16 6 0 -1.420930 7.886523 5.817141 17 6 0 -2.169445 7.369966 8.065339 18 6 0 -0.874238 7.027268 7.792968 19 6 0 2.814068 4.523580 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192567 6.308583 10.084387 22 6 0 0.700482 5.696683 10.942105 23 6 0 1.887085 5.154651 10.438772 24 6 0 2.164393 5.234397 9.071834 25 6 0 1.261885 5.845970 8.221762 26 6 0 0.183827 9.635116 2.804464 27 6 0 1.217012 9.191702 1.985633 28 6 0 1.306604 9.651802 0.684944 29 6 0 0.400631 10.547848 0.149008 30 6 0 -0.631538 11.001402 0.958244 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028151 12.282150 5.038559 33 1 0 0.071186 12.800425 3.897893 34 1 0 1.026351 7.880756 5.322891 35 1 0 -2.084117 8.960752 4.117929 36 1 0 -2.727437 7.222458 8.973524 37 1 0 -1.096427 6.741388 10.489465 38 1 0 0.491414 5.641108 12.000456 39 1 0 3.081921 4.815728 8.684654 40 1 0 1.469426 5.903028 7.163673 41 1 0 1.944184 8.496018 2.372373 42 1 0 0.507741 10.882992 -0.871669 43 1 0 -1.364384 11.708310 0.598526 44 1 0 -0.909876 10.827905 5.198369 45 1 0 0.190825 9.913839 6.237838 46 1 0 -0.389464 6.452576 3.715216 47 1 0 -2.156675 6.498625 3.621135 48 1 0 -1.184059 7.378484 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832639 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378423 3.427804 5.617155 3.005360 0.000000 6 N 6.183121 4.702413 5.768851 3.121384 1.348293 7 N 7.488911 4.539817 5.745833 4.797309 2.185601 8 N 2.551584 5.223648 7.403760 2.809681 4.514978 9 N 9.329652 12.576999 13.252686 9.030315 10.427698 10 C 7.350863 5.169976 5.811408 4.230295 2.075077 11 C 6.306637 3.318804 5.600052 4.118756 1.344191 12 C 3.965645 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824205 15 C 3.753785 3.991425 5.469348 2.902188 5.033091 16 C 1.732902 4.200384 7.107850 2.962344 4.296553 17 C 1.712920 6.230973 9.481423 5.005266 5.942908 18 C 2.538949 6.268503 8.773735 4.115048 5.456187 19 C 8.173508 11.465310 12.342615 8.000893 9.421258 20 C 3.976222 7.543763 9.507658 4.791884 6.230386 21 C 4.690740 8.615620 10.867740 6.119006 7.231807 22 C 6.061744 9.834960 11.684912 6.998942 8.170435 23 C 6.750408 10.111262 11.286020 6.791763 8.238102 24 C 6.282667 9.220141 9.983572 5.626033 7.374844 25 C 4.970314 7.909962 9.023256 4.493829 6.325243 26 C 5.199213 2.365593 3.614185 2.346011 2.877624 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015713 4.606818 29 C 7.731753 3.612035 2.345548 4.925011 4.941828 30 C 6.820823 2.344404 3.601030 4.776969 4.388194 31 C 5.519018 1.357241 4.053578 3.666246 3.354646 32 H 8.264889 6.219515 6.217071 4.910566 3.113062 33 H 6.230823 2.672159 5.813048 4.650950 2.126861 34 H 4.165292 4.757586 5.715417 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347200 4.019382 36 H 2.444969 7.120255 10.554789 6.062927 6.844384 37 H 4.413352 8.617923 11.381229 6.625811 7.456255 38 H 6.757349 10.686996 12.732259 8.021305 9.016886 39 H 7.105371 9.668324 9.838944 5.800316 7.709915 40 H 4.910264 7.307709 8.011602 3.629740 5.812725 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901741 43 H 7.252869 2.556210 4.497958 5.741225 5.043758 44 H 3.699631 2.319878 6.397016 3.345311 2.052568 45 H 3.617295 3.891600 6.706829 2.576927 2.053897 46 H 4.227861 4.804230 5.416279 2.555833 5.204300 47 H 3.541557 4.577814 6.406877 3.897639 5.934005 48 H 4.647242 3.726992 4.682559 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783008 11.997300 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833375 0.000000 11 C 2.202429 1.316532 5.757193 11.721558 2.080961 12 C 2.436012 3.585712 3.288430 9.918943 3.463417 13 C 3.210067 4.413987 2.959540 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135378 10.288304 6.730760 16 C 4.958173 6.459734 1.300751 8.866555 6.177224 17 C 6.433839 8.090438 2.300817 7.744265 7.690930 18 C 5.710563 7.604187 1.376174 6.844785 7.016961 19 C 8.855289 11.078848 6.466606 1.158954 9.960670 20 C 6.186060 8.270714 2.455429 5.378700 7.481499 21 C 7.164397 9.210797 3.726579 4.819529 8.417069 22 C 7.911280 10.037694 4.865506 3.500823 9.117675 23 C 7.799625 10.017806 5.071412 2.586639 8.976856 24 C 6.909337 9.159822 4.230095 3.503391 8.103277 25 C 6.047690 8.252077 2.851314 4.822609 7.313908 26 C 3.657759 4.167874 4.416633 11.330324 4.285465 27 C 4.038112 4.526791 5.178829 11.552563 4.491603 28 C 5.010370 4.954129 6.520973 12.879331 5.160732 29 C 5.603950 5.081537 7.184859 13.934197 5.624072 30 C 5.332549 4.753872 6.661157 13.758777 5.454159 31 C 4.410871 4.285674 5.338139 12.518360 4.806630 32 H 2.093596 2.144069 6.857729 10.847284 1.077169 33 H 3.225081 2.145468 6.092310 12.480952 3.138945 34 H 3.454148 5.367741 1.993138 8.157958 4.693497 35 H 5.072980 5.879994 3.315346 10.917316 6.017471 36 H 7.319844 8.950355 3.339854 7.701909 8.556298 37 H 7.536506 9.447189 4.069768 5.620790 8.769298 38 H 8.765184 10.843158 5.823341 3.479609 9.938085 39 H 7.111755 9.369704 4.865096 3.484920 8.239440 40 H 5.537697 7.720360 2.495059 5.635458 6.796345 41 H 3.975180 4.881308 4.934002 10.780672 4.541436 42 H 6.516909 5.768611 8.253554 14.943443 6.392999 43 H 6.087989 5.234876 7.413553 14.645065 6.118013 44 H 3.279276 3.905404 3.766914 10.645126 4.105479 45 H 2.600894 4.193050 2.688220 8.939091 3.801598 46 H 5.621117 7.058338 2.928423 9.534945 6.702692 47 H 6.657407 7.844355 3.442935 10.479389 7.722573 48 H 5.897781 6.796854 4.135519 11.231569 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477730 17 C 7.059176 4.642831 4.775075 3.904006 4.685363 18 C 6.701583 4.261761 4.243122 3.657464 4.328554 19 C 10.729663 8.843148 8.893759 8.885360 9.193358 20 C 7.539976 5.241863 5.256241 4.914150 5.440377 21 C 8.506311 6.291246 6.504432 6.129372 6.731572 22 C 9.463058 7.367365 7.566677 7.320519 7.834358 23 C 9.560933 7.552866 7.595342 7.511086 7.870379 24 C 8.713001 6.706136 6.560942 6.562502 6.804679 25 C 7.668853 5.507023 5.307285 5.204426 5.504012 26 C 3.275486 2.527000 1.516899 2.515761 3.005633 27 C 3.988703 3.631446 2.524607 3.556884 3.573074 28 C 4.572002 4.768038 3.792937 4.697690 4.577410 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639662 7.570832 33 H 1.077347 2.826905 3.682249 4.707017 5.885200 34 H 4.664418 2.621647 1.920090 2.500076 3.033647 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585000 5.825541 4.937371 5.690474 37 H 8.664026 6.453055 6.799811 6.301037 7.018430 38 H 10.278429 8.231799 8.528950 8.252398 8.813443 39 H 9.030713 7.162972 6.898038 7.032278 7.137707 40 H 7.144136 5.016943 4.583651 4.572011 4.725248 41 H 4.483891 3.885450 2.719273 3.784176 3.663074 42 H 5.422490 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044191 4.676144 5.091803 5.453722 44 H 2.650115 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166495 4.169162 2.767310 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963309 4.394558 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276217 6.743220 27 C 4.831427 7.193722 6.540890 10.560141 7.378068 28 C 6.074133 8.471123 7.884685 11.904869 8.754092 29 C 6.521385 8.909126 8.511751 12.921318 9.526841 30 C 5.825331 8.127932 7.909873 12.698403 9.050879 31 C 4.495998 6.775072 6.558806 11.439566 7.717107 32 H 7.044161 8.467652 7.696360 10.057617 7.993651 33 H 5.482368 7.202633 7.028142 11.452179 8.019013 34 H 2.496699 4.242056 3.231402 7.103540 3.825670 35 H 2.116862 4.256751 4.325283 9.776740 5.690561 36 H 3.480043 1.076064 2.205937 6.596157 2.931927 37 H 4.821540 2.724493 2.720696 4.572130 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283596 9.830533 6.939750 42 H 7.578837 9.968891 9.583966 13.944741 10.595663 43 H 6.468631 8.673099 8.597231 13.567630 9.808981 44 H 3.048899 4.665123 4.601962 9.545451 5.747032 45 H 2.623881 3.921980 3.447474 7.860582 4.309540 46 H 2.745581 4.788894 4.146485 8.476580 5.019926 47 H 2.700004 4.528835 4.396396 9.376464 5.559551 48 H 3.427346 5.714993 5.377457 10.154015 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055351 9.014339 7.910050 6.698279 27 C 8.711435 9.628102 9.391610 8.171416 7.077093 28 C 10.088317 11.009982 10.756323 9.517835 8.443339 29 C 10.818272 11.837004 11.712189 10.533776 9.381832 30 C 10.271403 11.383839 11.419649 10.339532 9.106164 31 C 8.914039 10.045529 10.136033 9.105260 7.844605 32 H 8.885850 9.449529 9.194983 8.331369 7.694765 33 H 8.971415 10.023976 10.224405 9.401913 8.275147 34 H 5.160361 6.037543 5.860440 4.727888 3.549547 35 H 6.797836 8.060863 8.379135 7.515100 6.143211 36 H 2.914575 4.237208 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392033 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731254 7.454491 6.457835 42 H 11.893309 12.903496 12.753139 11.555274 10.422610 43 H 10.977784 12.140550 12.261849 11.232130 9.968853 44 H 6.694174 7.868494 8.214051 7.466069 6.219094 45 H 5.285906 6.338319 6.570771 5.815813 4.650880 46 H 6.373840 7.347604 7.216197 6.058011 4.837756 47 H 6.757770 7.899561 8.039803 7.069655 5.768733 48 H 7.786296 8.873258 8.855654 7.735907 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174630 5.174334 5.768840 6.330436 6.324712 33 H 3.350740 4.241761 4.665096 4.385975 3.517362 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936683 4.874415 4.944207 4.032102 36 H 7.235584 8.262398 9.532877 9.935548 9.105928 37 H 8.310953 9.147196 10.505888 11.120043 10.450263 38 H 10.030601 10.650347 12.032913 12.827360 12.325754 39 H 8.136465 8.216076 9.514973 10.625618 10.571175 40 H 5.880812 6.139315 7.486905 8.480696 8.301495 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433485 5.669943 6.125343 5.452814 46 H 3.359567 3.615942 4.721678 5.487563 5.324595 47 H 3.997809 4.616199 5.527933 5.915377 5.449039 48 H 2.664453 3.042315 3.799655 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771062 0.000000 33 H 2.903749 4.150578 0.000000 34 H 4.417716 5.335158 5.210192 0.000000 35 H 2.797454 7.017055 4.408723 3.506186 0.000000 36 H 7.756719 9.312486 8.044131 5.277443 5.197338 37 H 9.075199 9.309871 9.029068 5.700686 6.818913 38 H 10.973193 10.250851 10.820533 7.063430 8.932392 39 H 9.408810 8.362823 9.784324 4.992115 8.045131 40 H 7.096827 7.194191 7.758511 2.737920 5.590519 41 H 3.357738 5.078017 4.935914 3.150638 4.414765 42 H 3.376615 7.020094 5.159055 6.903256 5.942123 43 H 2.128750 7.008752 3.760239 6.533407 4.522531 44 H 2.962869 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666072 3.717800 2.380894 3.252345 46 H 4.351813 7.433067 6.367163 2.574656 3.053682 47 H 4.501207 8.585471 6.689742 3.864960 2.512795 48 H 3.200025 7.614898 5.754162 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843710 10.146971 7.394854 5.468597 42 H 10.990619 12.198426 13.898532 11.608677 9.502189 43 H 9.597988 11.071259 13.048330 11.517932 9.210480 44 H 5.527619 6.688058 8.668037 8.014667 5.811877 45 H 4.821179 5.458736 7.180136 6.351069 4.310290 46 H 5.805914 6.817159 8.371357 6.278940 3.955924 47 H 5.431185 6.953920 8.829537 7.477583 5.104206 48 H 6.719100 8.079156 9.864358 7.988283 5.618663 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380059 6.439959 6.187646 4.649094 4.322117 47 H 4.729273 6.819609 6.074924 4.773346 4.901181 48 H 3.322473 5.107257 4.707018 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673771305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275485094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000040 0.000003 0.000001 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3331 2864. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000303 0.000001460 -0.000000149 2 9 0.000001344 0.000001699 0.000000627 3 9 0.000000388 0.000000336 0.000000167 4 8 -0.000000143 -0.000000197 -0.000000046 5 7 0.000001627 -0.000000153 0.000000582 6 7 0.000001424 -0.000001114 0.000000618 7 7 0.000002154 -0.000000684 0.000001056 8 7 -0.000000669 0.000000181 -0.000000136 9 7 -0.000002364 -0.000003355 -0.000001087 10 6 0.000001951 -0.000001395 0.000001013 11 6 0.000002052 0.000000067 0.000001032 12 6 0.000000873 0.000000102 0.000000398 13 6 0.000000457 0.000000419 0.000000148 14 6 -0.000000168 0.000001119 -0.000000055 15 6 -0.000000727 0.000001340 -0.000000355 16 6 -0.000000258 0.000000753 -0.000000133 17 6 -0.000000557 0.000000640 -0.000000315 18 6 -0.000000700 0.000000045 -0.000000483 19 6 -0.000002225 -0.000002755 -0.000001076 20 6 -0.000001131 -0.000000662 -0.000000566 21 6 -0.000001186 -0.000000876 -0.000000618 22 6 -0.000001365 -0.000001598 -0.000000715 23 6 -0.000001808 -0.000002035 -0.000000868 24 6 -0.000001792 -0.000001891 -0.000000739 25 6 -0.000001454 -0.000001172 -0.000000625 26 6 0.000000557 0.000000759 0.000000309 27 6 0.000000404 0.000000398 0.000000111 28 6 0.000000592 0.000000636 0.000000391 29 6 0.000001094 0.000001313 0.000000461 30 6 0.000001341 0.000001652 0.000000548 31 6 0.000001003 0.000001329 0.000000585 32 1 0.000002020 -0.000001832 0.000000942 33 1 0.000002296 0.000000512 0.000001102 34 1 -0.000000346 -0.000000305 -0.000000157 35 1 0.000000216 0.000001643 0.000000089 36 1 -0.000000707 0.000000740 -0.000000298 37 1 -0.000000958 -0.000000470 -0.000000449 38 1 -0.000001534 -0.000001702 -0.000000730 39 1 -0.000002008 -0.000002254 -0.000000912 40 1 -0.000001413 -0.000001039 -0.000000634 41 1 -0.000000024 -0.000000069 -0.000000026 42 1 0.000001257 0.000001494 0.000000593 43 1 0.000001690 0.000002120 0.000000801 44 1 0.000001154 0.000000731 0.000000566 45 1 0.000000751 -0.000000095 0.000000363 46 1 -0.000001110 0.000000826 -0.000000526 47 1 -0.000001084 0.000001771 -0.000000511 48 1 -0.000000607 0.000001566 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003355 RMS 0.000001114 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 0.000000041 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.77D-11 DEPred=-1.24D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.77544911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.439919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092273 6.695084 2 9 0 -1.721939 11.017712 3.033584 3 9 0 2.311677 9.208289 -0.085591 4 8 0 1.182234 8.320701 4.471581 5 7 0 1.081384 11.279522 4.988728 6 7 0 2.355807 11.068374 5.374932 7 7 0 2.181678 13.006234 4.224092 8 7 0 -0.474763 7.323549 6.509806 9 7 0 3.565061 4.010569 12.040699 10 6 0 2.971521 12.130615 4.894039 11 6 0 0.999560 12.431912 4.301595 12 6 0 0.044976 10.310206 5.235657 13 6 0 0.064278 9.133263 4.230941 14 6 0 -1.252581 8.310134 4.388827 15 6 0 -1.247084 7.079948 3.480811 16 6 0 -1.420930 7.886508 5.817131 17 6 0 -2.169447 7.369951 8.065329 18 6 0 -0.874238 7.027259 7.792961 19 6 0 2.814063 4.523597 11.322381 20 6 0 0.071302 6.388393 8.713536 21 6 0 -0.192550 6.308629 10.084390 22 6 0 0.700498 5.696735 10.942114 23 6 0 1.887082 5.154661 10.438780 24 6 0 2.164372 5.234360 9.071835 25 6 0 1.261866 5.845928 8.221758 26 6 0 0.183832 9.635114 2.804465 27 6 0 1.217016 9.191707 1.985630 28 6 0 1.306609 9.651820 0.684946 29 6 0 0.400637 10.547871 0.149017 30 6 0 -0.631532 11.001419 0.958258 31 6 0 -0.717786 10.539235 2.255868 32 1 0 4.028146 12.282150 5.038518 33 1 0 0.071154 12.800436 3.897951 34 1 0 1.026357 7.880741 5.322883 35 1 0 -2.084113 8.960743 4.117923 36 1 0 -2.727440 7.222439 8.973512 37 1 0 -1.096393 6.741469 10.489467 38 1 0 0.491446 5.641197 12.000470 39 1 0 3.081885 4.815660 8.684654 40 1 0 1.469392 5.902950 7.163665 41 1 0 1.944188 8.496021 2.372364 42 1 0 0.507748 10.883025 -0.871656 43 1 0 -1.364377 11.708330 0.598546 44 1 0 -0.909872 10.827881 5.198384 45 1 0 0.190841 9.913816 6.237839 46 1 0 -0.389464 6.452566 3.715202 47 1 0 -2.156675 6.498620 3.621117 48 1 0 -1.184054 7.378482 2.435933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832631 0.000000 3 F 8.625094 5.410482 0.000000 4 O 4.654755 4.216150 4.778208 0.000000 5 N 5.378424 3.427791 5.617147 3.005368 0.000000 6 N 6.183136 4.702392 5.768811 3.121382 1.348293 7 N 7.488905 4.539797 5.745838 4.797328 2.185601 8 N 2.551585 5.223640 7.403767 2.809682 4.514975 9 N 9.329650 12.576984 13.252704 9.030317 10.427685 10 C 7.350872 5.169953 5.811376 4.230303 2.075077 11 C 6.306626 3.318791 5.600071 4.118777 1.344191 12 C 3.965645 2.910615 5.887940 2.415636 1.440378 13 C 3.993362 2.859262 4.867123 1.402851 2.493025 14 C 2.843006 3.063977 5.790598 2.436244 3.824204 15 C 3.753784 3.991426 5.469355 2.902186 5.033091 16 C 1.732903 4.200379 7.107854 2.962345 4.296553 17 C 1.712920 6.230962 9.481427 5.005269 5.942905 18 C 2.538949 6.268491 8.773741 4.115050 5.456182 19 C 8.173506 11.465296 12.342632 8.000895 9.421246 20 C 3.976222 7.543750 9.507667 4.791885 6.230378 21 C 4.690739 8.615588 10.867737 6.118994 7.231767 22 C 6.061742 9.834930 11.684913 6.998933 8.170397 23 C 6.750406 10.111247 11.286034 6.791765 8.238091 24 C 6.282665 9.220143 9.983600 5.626049 7.374863 25 C 4.970313 7.909968 9.023282 4.493848 6.325267 26 C 5.199211 2.365593 3.614185 2.346011 2.877617 27 C 6.351657 3.615239 2.342758 2.634353 3.660050 28 C 7.500377 4.068644 1.341868 4.015714 4.606809 29 C 7.731751 3.612035 2.345549 4.925012 4.941815 30 C 6.820818 2.344404 3.601030 4.776970 4.388179 31 C 5.519014 1.357241 4.053578 3.666246 3.354633 32 H 8.264903 6.219489 6.217023 4.910571 3.113061 33 H 6.230799 2.672156 5.813094 4.650976 2.126861 34 H 4.165297 4.757584 5.715419 0.970864 3.415611 35 H 2.839518 2.353312 6.087181 3.347200 4.019378 36 H 2.444970 7.120244 10.554793 6.062930 6.844382 37 H 4.413349 8.617874 11.381213 6.625788 7.456190 38 H 6.757348 10.686956 12.732252 8.021289 9.016832 39 H 7.105370 9.668339 9.838985 5.800342 7.709954 40 H 4.910262 7.307732 8.011642 3.629778 5.812781 41 H 6.505548 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901726 43 H 7.252863 2.556211 4.497958 5.741225 5.043741 44 H 3.699619 2.319881 6.397019 3.345311 2.052568 45 H 3.617307 3.891602 6.706823 2.576924 2.053898 46 H 4.227860 4.804232 5.416290 2.555831 5.204303 47 H 3.541556 4.577814 6.406883 3.897638 5.934004 48 H 4.647240 3.726996 4.682565 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829470 6.676383 0.000000 9 N 9.783013 11.997295 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833383 0.000000 11 C 2.202429 1.316532 5.757187 11.721541 2.080961 12 C 2.436013 3.585712 3.288420 9.918922 3.463417 13 C 3.210058 4.413993 2.959537 9.974457 4.227987 14 C 4.647661 5.820191 2.465138 10.012346 5.717897 15 C 5.698778 6.886926 3.135384 10.288318 6.730757 16 C 4.958181 6.459734 1.300751 8.866555 6.177230 17 C 6.433855 8.090432 2.300817 7.744262 7.690940 18 C 5.710575 7.604183 1.376174 6.844784 7.016969 19 C 8.855295 11.078843 6.466606 1.158954 9.960678 20 C 6.186070 8.270709 2.455429 5.378699 7.481507 21 C 7.164377 9.210753 3.726574 4.819529 8.417043 22 C 7.911262 10.037654 4.865503 3.500823 9.117652 23 C 7.799632 10.017801 5.071412 2.586639 8.976865 24 C 6.909374 9.159855 4.230098 3.503390 8.103320 25 C 6.047732 8.252113 2.851319 4.822609 7.313954 26 C 3.657733 4.167874 4.416632 11.330323 4.285447 27 C 4.038080 4.526797 5.178832 11.552571 4.491582 28 C 5.010331 4.954129 6.520976 12.879341 5.160700 29 C 5.603910 5.081524 7.184860 13.934202 5.624034 30 C 5.332513 4.753852 6.661156 13.758774 5.454122 31 C 4.410842 4.285660 5.338136 12.518354 4.806602 32 H 2.093596 2.144069 6.857741 10.847305 1.077169 33 H 3.225082 2.145468 6.092299 12.480925 3.138945 34 H 3.454150 5.367754 1.993141 8.157959 4.693506 35 H 5.072974 5.879986 3.315346 10.917315 6.017464 36 H 7.319863 8.950348 3.339854 7.701903 8.556311 37 H 7.536462 9.447114 4.069759 5.620790 8.769244 38 H 8.765149 10.843095 5.823337 3.479608 9.938042 39 H 7.111813 9.369765 4.865102 3.484919 8.239510 40 H 5.537770 7.720433 2.495069 5.635459 6.796426 41 H 3.975154 4.881324 4.934008 10.780686 4.541424 42 H 6.516866 5.768596 8.253556 14.943450 6.392957 43 H 6.087954 5.234849 7.413550 14.645058 6.117973 44 H 3.279279 3.905400 3.766895 10.645095 4.105479 45 H 2.600902 4.193049 2.688211 8.939064 3.801602 46 H 5.621113 7.058350 2.928430 9.534963 6.702695 47 H 6.657403 7.844356 3.442944 10.479409 7.722570 48 H 5.897765 6.796856 4.135524 11.231583 6.774500 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429407 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862135 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891592 2.505243 1.499285 2.477731 17 C 7.059161 4.642824 4.775074 3.904005 4.685366 18 C 6.701570 4.261748 4.243118 3.657464 4.328559 19 C 10.729646 8.843127 8.893754 8.885361 9.193371 20 C 7.539961 5.241846 5.256236 4.914150 5.440386 21 C 8.506259 6.291204 6.504413 6.129367 6.731585 22 C 9.463009 7.367325 7.566660 7.320516 7.834373 23 C 9.560916 7.552846 7.595338 7.511087 7.870391 24 C 8.713021 6.706139 6.560952 6.562509 6.804688 25 C 7.668877 5.507031 5.307298 5.204433 5.504018 26 C 3.275498 2.526999 1.516899 2.515761 3.005635 27 C 3.988723 3.631445 2.524608 3.556885 3.573078 28 C 4.572018 4.768035 3.792937 4.697691 4.577416 29 C 4.599155 5.104594 4.333169 5.071151 5.083535 30 C 3.985559 4.385383 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131200 3.707737 32 H 3.120548 4.448941 5.126394 6.639660 7.570827 33 H 1.077347 2.826905 3.682266 4.707020 5.885214 34 H 4.664430 2.621644 1.920090 2.500079 3.033650 35 H 4.646696 2.757426 2.158268 1.090012 2.154976 36 H 7.928175 5.584994 5.825540 4.937371 5.690477 37 H 8.663944 6.452994 6.799778 6.301026 7.018443 38 H 10.278359 8.231747 8.528925 8.252391 8.813459 39 H 9.030758 7.162991 6.898059 7.032289 7.137714 40 H 7.144195 5.016978 4.583681 4.572023 4.725249 41 H 4.483915 3.885449 2.719273 3.784178 3.663077 42 H 5.422496 6.151549 5.412470 6.114834 6.040431 43 H 4.452454 5.044187 4.676144 5.091803 5.453727 44 H 2.650109 1.086790 2.180973 2.666811 4.136517 45 H 3.277785 1.087552 2.157062 2.841497 4.207094 46 H 6.166509 4.169161 2.767311 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812575 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712549 3.018466 2.496353 3.709270 1.398292 22 C 5.963306 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195788 4.258154 1.427686 2.792063 24 C 5.520994 4.935159 3.752753 2.447905 2.416839 25 C 4.140482 3.757795 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276216 6.743218 27 C 4.831429 7.193724 6.540892 10.560148 7.378072 28 C 6.074135 8.471124 7.884687 11.904878 8.754096 29 C 6.521386 8.909124 8.511750 12.921322 9.526841 30 C 5.825330 8.127927 7.909869 12.698400 9.050874 31 C 4.495995 6.775066 6.558800 11.439560 7.717100 32 H 7.044170 8.467671 7.696376 10.057638 7.993669 33 H 5.482359 7.202604 7.028118 11.452152 8.018987 34 H 2.496703 4.242061 3.231405 7.103541 3.825672 35 H 2.116862 4.256749 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205936 6.596150 2.931925 37 H 4.821531 2.724497 2.720694 4.572130 2.154555 38 H 6.850713 5.055124 4.635665 2.665218 3.396874 39 H 6.158582 5.872347 4.619221 2.667327 3.396753 40 H 3.755211 4.025697 2.674451 4.583195 2.142991 41 H 4.854064 7.113359 6.283602 9.830546 6.939759 42 H 7.578838 9.968890 9.583966 13.944747 10.595665 43 H 6.468629 8.673092 8.597225 13.567623 9.808974 44 H 3.048886 4.665103 4.601938 9.545420 5.747004 45 H 2.623886 3.921980 3.447464 7.860555 4.309521 46 H 2.745582 4.788898 4.146492 8.476597 5.019938 47 H 2.700006 4.528841 4.396406 9.376483 5.559565 48 H 3.427346 5.714995 5.377462 10.154027 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012770 9.055336 9.014338 7.910063 6.698295 27 C 8.711425 9.628096 9.391617 8.171437 7.077114 28 C 10.088308 11.009976 10.756331 9.517858 8.443362 29 C 10.818257 11.836992 11.712192 10.533795 9.381851 30 C 10.271381 11.383820 11.419645 10.339544 9.106178 31 C 8.914015 10.045508 10.136027 9.105270 7.844616 32 H 8.885835 9.449518 9.195003 8.331425 7.694821 33 H 8.971351 10.023915 10.224378 9.401922 8.275160 34 H 5.160351 6.037535 5.860441 4.727901 3.549564 35 H 6.797827 8.060856 8.379134 7.515105 6.143216 36 H 2.914579 4.237208 5.264649 5.281283 4.286546 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296124 9.100735 8.731266 7.454517 6.457860 42 H 11.893295 12.903485 12.753144 11.555294 10.422630 43 H 10.977759 12.140527 12.261842 11.232141 9.968865 44 H 6.694121 7.868443 8.214021 7.466062 6.219091 45 H 5.285860 6.338275 6.570745 5.815811 4.650886 46 H 6.373857 7.347623 7.216213 6.058022 4.837763 47 H 6.757794 7.899586 8.039821 7.069663 5.768737 48 H 7.786306 8.873271 8.855666 7.735917 6.465835 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174605 5.174302 5.768794 6.330384 6.324666 33 H 3.350771 4.241802 4.665140 4.386013 3.517389 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235582 8.262400 9.532879 9.935546 9.105922 37 H 8.310921 9.147173 10.505865 11.120014 10.450226 38 H 10.030578 10.650332 12.032899 12.827339 12.325725 39 H 8.136491 8.216109 9.515009 10.625650 10.571201 40 H 5.880845 6.139353 7.486943 8.480731 8.301526 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185989 5.164013 5.224169 4.252794 45 H 3.444674 4.433481 5.669938 6.125340 5.452812 46 H 3.359572 3.615950 4.721688 5.487573 5.324603 47 H 3.997810 4.616203 5.527938 5.915382 5.449043 48 H 2.664454 3.042318 3.799661 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771028 0.000000 33 H 2.903772 4.150578 0.000000 34 H 4.417716 5.335166 5.210205 0.000000 35 H 2.797451 7.017047 4.408719 3.506188 0.000000 36 H 7.756713 9.312508 8.044098 5.277448 5.197338 37 H 9.075160 9.309828 9.028972 5.700667 6.818896 38 H 10.973162 10.250818 10.820451 7.063416 8.932381 39 H 9.408832 8.362906 9.784359 4.992137 8.045141 40 H 7.096856 7.194280 7.758560 2.737958 5.590531 41 H 3.357738 5.077995 4.935955 3.150641 4.414765 42 H 3.376615 7.020036 5.159091 6.903258 5.942121 43 H 2.128750 7.008704 3.760255 6.533407 4.522529 44 H 2.962873 5.150192 2.558224 3.528473 2.456102 45 H 4.131930 4.666078 3.717792 2.380887 3.252354 46 H 4.351818 7.433068 6.367183 2.574660 3.053682 47 H 4.501208 8.585467 6.689749 3.864965 2.512794 48 H 3.200030 7.614882 5.754183 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278106 0.000000 38 H 4.692976 2.452541 0.000000 39 H 6.294783 4.942074 4.287950 0.000000 40 H 4.757100 4.283378 4.941616 2.468956 0.000000 41 H 8.186652 8.843695 10.146964 7.394891 5.468638 42 H 10.990617 12.198396 13.898512 11.608711 9.502225 43 H 9.597980 11.071217 13.048297 11.517956 9.210508 44 H 5.527600 6.687983 8.667973 8.014675 5.811899 45 H 4.821181 5.458672 7.180080 6.351081 4.310323 46 H 5.805917 6.817176 8.371379 6.278948 3.955922 47 H 5.431190 6.953949 8.829568 7.477585 5.104197 48 H 6.719102 8.079164 9.864371 7.988292 5.618667 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233624 4.705345 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380066 6.439970 6.187654 4.649090 4.322118 47 H 4.729277 6.819616 6.074928 4.773342 4.901186 48 H 3.322473 5.107265 4.707026 4.427716 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678989543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280703261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000049 0.000000 -0.000005 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2772 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3055 761. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000258 0.000001380 -0.000000097 2 9 0.000001296 0.000001698 0.000000621 3 9 0.000000345 0.000000337 0.000000189 4 8 -0.000000071 -0.000000220 -0.000000048 5 7 0.000001269 -0.000000490 0.000000852 6 7 0.000001224 -0.000000953 0.000000613 7 7 0.000002630 -0.000000649 0.000001204 8 7 -0.000000666 0.000000155 -0.000000376 9 7 -0.000002420 -0.000003377 -0.000001145 10 6 0.000001911 -0.000001079 0.000000791 11 6 0.000002133 -0.000000227 0.000000905 12 6 0.000001015 0.000000347 0.000000494 13 6 0.000000201 0.000000484 0.000000183 14 6 -0.000000057 0.000001108 -0.000000071 15 6 -0.000000786 0.000001309 -0.000000395 16 6 -0.000000259 0.000000899 -0.000000097 17 6 -0.000000620 0.000000720 -0.000000213 18 6 -0.000000804 0.000000080 -0.000000438 19 6 -0.000002105 -0.000002738 -0.000000975 20 6 -0.000001148 -0.000000690 -0.000000547 21 6 -0.000001181 -0.000000869 -0.000000491 22 6 -0.000001619 -0.000001537 -0.000000701 23 6 -0.000001717 -0.000002136 -0.000000780 24 6 -0.000001738 -0.000001832 -0.000000876 25 6 -0.000001411 -0.000001178 -0.000000715 26 6 0.000000584 0.000000728 0.000000264 27 6 0.000000319 0.000000400 0.000000228 28 6 0.000000621 0.000000730 0.000000154 29 6 0.000001054 0.000001268 0.000000559 30 6 0.000001320 0.000001608 0.000000678 31 6 0.000001169 0.000001368 0.000000412 32 1 0.000001951 -0.000001871 0.000000946 33 1 0.000002219 0.000000555 0.000001024 34 1 -0.000000340 -0.000000353 -0.000000184 35 1 0.000000233 0.000001596 0.000000118 36 1 -0.000000705 0.000000741 -0.000000354 37 1 -0.000000949 -0.000000527 -0.000000446 38 1 -0.000001552 -0.000001728 -0.000000713 39 1 -0.000001937 -0.000002268 -0.000000940 40 1 -0.000001378 -0.000001021 -0.000000639 41 1 0.000000013 -0.000000100 0.000000025 42 1 0.000001263 0.000001483 0.000000595 43 1 0.000001696 0.000002112 0.000000785 44 1 0.000001289 0.000000733 0.000000592 45 1 0.000000711 -0.000000149 0.000000316 46 1 -0.000001087 0.000000819 -0.000000511 47 1 -0.000001059 0.000001786 -0.000000508 48 1 -0.000000598 0.000001547 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001114 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 0.000000043 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= -2.73D-12 DEPred=-1.44D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.38550024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.732307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092297 6.695100 2 9 0 -1.721946 11.017712 3.033567 3 9 0 2.311673 9.208262 -0.085587 4 8 0 1.182232 8.320721 4.471593 5 7 0 1.081383 11.279536 4.988726 6 7 0 2.355797 11.068393 5.374968 7 7 0 2.181704 13.006225 4.224073 8 7 0 -0.474763 7.323562 6.509814 9 7 0 3.565063 4.010536 12.040677 10 6 0 2.971526 12.130621 4.894063 11 6 0 0.999582 12.431908 4.301560 12 6 0 0.044967 10.310228 5.235651 13 6 0 0.064273 9.133278 4.230945 14 6 0 -1.252583 8.310146 4.388836 15 6 0 -1.247084 7.079954 3.480827 16 6 0 -1.420929 7.886526 5.817143 17 6 0 -2.169443 7.369970 8.065342 18 6 0 -0.874236 7.027271 7.792970 19 6 0 2.814066 4.523573 11.322365 20 6 0 0.071304 6.388395 8.713539 21 6 0 -0.192567 6.308581 10.084387 22 6 0 0.700482 5.696679 10.942105 23 6 0 1.887084 5.154646 10.438771 24 6 0 2.164393 5.234395 9.071833 25 6 0 1.261886 5.845970 8.221762 26 6 0 0.183827 9.635116 2.804464 27 6 0 1.217013 9.191702 1.985634 28 6 0 1.306604 9.651800 0.684945 29 6 0 0.400630 10.547843 0.149006 30 6 0 -0.631539 11.001398 0.958242 31 6 0 -0.717792 10.539229 2.255857 32 1 0 4.028148 12.282155 5.038566 33 1 0 0.071187 12.800424 3.897883 34 1 0 1.026352 7.880760 5.322894 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727435 7.222462 8.973526 37 1 0 -1.096426 6.741386 10.489466 38 1 0 0.491414 5.641102 12.000455 39 1 0 3.081920 4.815725 8.684652 40 1 0 1.469426 5.903029 7.163673 41 1 0 1.944185 8.496020 2.372376 42 1 0 0.507741 10.882986 -0.871671 43 1 0 -1.364385 11.708304 0.598522 44 1 0 -0.909878 10.827908 5.198365 45 1 0 0.190821 9.913845 6.237837 46 1 0 -0.389461 6.452577 3.715220 47 1 0 -2.156672 6.498624 3.621139 48 1 0 -1.184057 7.378482 2.435947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832639 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778207 0.000000 5 N 5.378420 3.427806 5.617156 3.005358 0.000000 6 N 6.183117 4.702416 5.768856 3.121385 1.348293 7 N 7.488909 4.539820 5.745833 4.797307 2.185601 8 N 2.551584 5.223649 7.403759 2.809681 4.514979 9 N 9.329652 12.577003 13.252684 9.030316 10.427705 10 C 7.350860 5.169980 5.811412 4.230294 2.075077 11 C 6.306637 3.318806 5.600049 4.118753 1.344191 12 C 3.965643 2.910617 5.887943 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790595 2.436244 3.824204 15 C 3.753787 3.991425 5.469347 2.902188 5.033091 16 C 1.732902 4.200385 7.107850 2.962343 4.296552 17 C 1.712920 6.230974 9.481422 5.005265 5.942907 18 C 2.538949 6.268504 8.773733 4.115047 5.456188 19 C 8.173508 11.465314 12.342613 8.000894 9.421264 20 C 3.976222 7.543766 9.507656 4.791884 6.230389 21 C 4.690740 8.615624 10.867738 6.119006 7.231812 22 C 6.061744 9.834964 11.684911 6.998943 8.170440 23 C 6.750408 10.111265 11.286018 6.791764 8.238108 24 C 6.282666 9.220143 9.983569 5.626033 7.374849 25 C 4.970314 7.909964 9.023254 4.493829 6.325246 26 C 5.199212 2.365593 3.614185 2.346010 2.877624 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500376 4.068644 1.341867 4.015713 4.606819 29 C 7.731753 3.612035 2.345548 4.925011 4.941830 30 C 6.820823 2.344404 3.601030 4.776969 4.388196 31 C 5.519018 1.357241 4.053578 3.666246 3.354648 32 H 8.264885 6.219519 6.217078 4.910566 3.113062 33 H 6.230823 2.672159 5.813041 4.650947 2.126861 34 H 4.165290 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444969 7.120256 10.554788 6.062926 6.844383 37 H 4.413352 8.617927 11.381228 6.625811 7.456259 38 H 6.757349 10.687000 12.732258 8.021306 9.016892 39 H 7.105371 9.668326 9.838940 5.800316 7.709920 40 H 4.910264 7.307709 8.011599 3.629740 5.812727 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901742 43 H 7.252869 2.556210 4.497958 5.741225 5.043760 44 H 3.699630 2.319878 6.397015 3.345311 2.052568 45 H 3.617291 3.891600 6.706829 2.576927 2.053897 46 H 4.227862 4.804230 5.416277 2.555833 5.204299 47 H 3.541560 4.577814 6.406876 3.897639 5.934005 48 H 4.647243 3.726991 4.682559 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676383 0.000000 9 N 9.783014 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833381 0.000000 11 C 2.202429 1.316532 5.757194 11.721567 2.080961 12 C 2.436012 3.585712 3.288432 9.918950 3.463417 13 C 3.210069 4.413987 2.959540 9.974464 4.227991 14 C 4.647665 5.820191 2.465138 10.012344 5.717900 15 C 5.698786 6.886921 3.135377 10.288300 6.730761 16 C 4.958171 6.459733 1.300751 8.866555 6.177223 17 C 6.433835 8.090438 2.300817 7.744265 7.690927 18 C 5.710562 7.604188 1.376174 6.844785 7.016960 19 C 8.855294 11.078855 6.466605 1.158954 9.960675 20 C 6.186061 8.270717 2.455428 5.378700 7.481500 21 C 7.164398 9.210801 3.726579 4.819529 8.417071 22 C 7.911283 10.037700 4.865505 3.500823 9.117678 23 C 7.799628 10.017812 5.071412 2.586639 8.976860 24 C 6.909341 9.159826 4.230094 3.503390 8.103281 25 C 6.047693 8.252080 2.851314 4.822609 7.313910 26 C 3.657762 4.167874 4.416633 11.330326 4.285468 27 C 4.038116 4.526790 5.178828 11.552563 4.491606 28 C 5.010375 4.954130 6.520972 12.879330 5.160736 29 C 5.603956 5.081538 7.184858 13.934197 5.624078 30 C 5.332554 4.753874 6.661158 13.758779 5.454165 31 C 4.410875 4.285676 5.338140 12.518362 4.806634 32 H 2.093596 2.144069 6.857728 10.847290 1.077169 33 H 3.225081 2.145468 6.092313 12.480961 3.138945 34 H 3.454148 5.367740 1.993138 8.157960 4.693497 35 H 5.072980 5.879995 3.315347 10.917316 6.017473 36 H 7.319840 8.950355 3.339854 7.701909 8.556295 37 H 7.536506 9.447194 4.069768 5.620790 8.769299 38 H 8.765187 10.843165 5.823341 3.479609 9.938089 39 H 7.111759 9.369708 4.865095 3.484919 8.239444 40 H 5.537699 7.720361 2.495059 5.635458 6.796347 41 H 3.975184 4.881306 4.934001 10.780670 4.541438 42 H 6.516915 5.768614 8.253553 14.943443 6.393005 43 H 6.087994 5.234880 7.413554 14.645068 6.118019 44 H 3.279276 3.905404 3.766918 10.645134 4.105479 45 H 2.600893 4.193051 2.688222 8.939100 3.801598 46 H 5.621118 7.058337 2.928421 9.534939 6.702692 47 H 6.657408 7.844354 3.442933 10.479383 7.722573 48 H 5.897783 6.796854 4.135518 11.231564 6.774513 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429395 1.547585 0.000000 14 C 4.697742 2.530032 1.560956 0.000000 15 C 5.862126 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505242 1.499285 2.477730 17 C 7.059177 4.642830 4.775075 3.904005 4.685363 18 C 6.701585 4.261762 4.243122 3.657464 4.328552 19 C 10.729671 8.843154 8.893761 8.885359 9.193354 20 C 7.539980 5.241867 5.256242 4.914149 5.440375 21 C 8.506317 6.291251 6.504434 6.129372 6.731569 22 C 9.463065 7.367370 7.566679 7.320519 7.834355 23 C 9.560939 7.552872 7.595344 7.511086 7.870375 24 C 8.713006 6.706142 6.560944 6.562502 6.804675 25 C 7.668857 5.507027 5.307286 5.204425 5.504008 26 C 3.275485 2.527000 1.516899 2.515761 3.005632 27 C 3.988700 3.631446 2.524607 3.556883 3.573073 28 C 4.571999 4.768038 3.792937 4.697689 4.577409 29 C 4.599146 5.104598 4.333169 5.071150 5.083527 30 C 3.985561 4.385386 3.832051 4.404260 4.703196 31 C 3.273608 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126401 6.639663 7.570834 33 H 1.077347 2.826905 3.682247 4.707016 5.885198 34 H 4.664417 2.621648 1.920090 2.500076 3.033646 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928193 5.584999 5.825541 4.937371 5.690474 37 H 8.664033 6.453059 6.799812 6.301038 7.018428 38 H 10.278437 8.231805 8.528952 8.252398 8.813440 39 H 9.030718 7.162977 6.898040 7.032277 7.137702 40 H 7.144138 5.016947 4.583651 4.572009 4.725245 41 H 4.483887 3.885450 2.719273 3.784175 3.663073 42 H 5.422489 6.151552 5.412470 6.114832 6.040422 43 H 4.452464 5.044191 4.676144 5.091803 5.453721 44 H 2.650115 1.086790 2.180973 2.666817 4.136521 45 H 3.277790 1.087552 2.157062 2.841491 4.207090 46 H 6.166493 4.169162 2.767310 2.156224 1.088145 47 H 6.754907 4.688517 3.499409 2.165259 1.088569 48 H 5.812564 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276219 6.743220 27 C 4.831426 7.193721 6.540889 10.560140 7.378068 28 C 6.074133 8.471122 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921318 9.526841 30 C 5.825332 8.127933 7.909873 12.698405 9.050880 31 C 4.495998 6.775073 6.558807 11.439569 7.717108 32 H 7.044160 8.467648 7.696358 10.057621 7.993651 33 H 5.482369 7.202636 7.028145 11.452188 8.019019 34 H 2.496697 4.242055 3.231401 7.103541 3.825669 35 H 2.116862 4.256751 4.325284 9.776740 5.690561 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968891 9.583965 13.944741 10.595663 43 H 6.468631 8.673100 8.597232 13.567632 9.808983 44 H 3.048900 4.665125 4.601966 9.545459 5.747038 45 H 2.623880 3.921979 3.447476 7.860590 4.309545 46 H 2.745581 4.788894 4.146483 8.476574 5.019922 47 H 2.700004 4.528835 4.396394 9.376458 5.559548 48 H 3.427346 5.714993 5.377456 10.154011 6.477991 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055352 9.014340 7.910050 6.698280 27 C 8.711435 9.628102 9.391610 8.171414 7.077091 28 C 10.088317 11.009982 10.756323 9.517834 8.443338 29 C 10.818272 11.837005 11.712189 10.533775 9.381831 30 C 10.271405 11.383841 11.419650 10.339532 9.106164 31 C 8.914041 10.045531 10.136035 9.105262 7.844605 32 H 8.885850 9.449531 9.194986 8.331372 7.694766 33 H 8.971423 10.023985 10.224413 9.401918 8.275151 34 H 5.160361 6.037544 5.860440 4.727889 3.549547 35 H 6.797837 8.060864 8.379136 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731252 7.454489 6.457833 42 H 11.893309 12.903496 12.753139 11.555273 10.422609 43 H 10.977787 12.140553 12.261851 11.232131 9.968854 44 H 6.694181 7.868501 8.214058 7.466075 6.219099 45 H 5.285911 6.338326 6.570778 5.815820 4.650886 46 H 6.373836 7.347600 7.216192 6.058006 4.837751 47 H 6.757766 7.899556 8.039798 7.069649 5.768728 48 H 7.786294 8.873256 8.855651 7.735903 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174633 5.174338 5.768846 6.330443 6.324719 33 H 3.350736 4.241755 4.665090 4.385970 3.517358 34 H 3.182781 3.590574 4.972494 5.854397 5.615796 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235584 8.262397 9.532877 9.935548 9.105928 37 H 8.310954 9.147196 10.505889 11.120045 10.450266 38 H 10.030603 10.650347 12.032913 12.827361 12.325757 39 H 8.136465 8.216075 9.514971 10.625617 10.571175 40 H 5.880811 6.139313 7.486903 8.480694 8.301494 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164009 5.224165 4.252790 45 H 3.444675 4.433485 5.669943 6.125344 5.452814 46 H 3.359567 3.615941 4.721677 5.487561 5.324594 47 H 3.997808 4.616198 5.527932 5.915376 5.449039 48 H 2.664452 3.042315 3.799655 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771067 0.000000 33 H 2.903746 4.150578 0.000000 34 H 4.417716 5.335157 5.210191 0.000000 35 H 2.797454 7.017056 4.408723 3.506185 0.000000 36 H 7.756719 9.312481 8.044135 5.277441 5.197338 37 H 9.075202 9.309871 9.029077 5.700686 6.818914 38 H 10.973196 10.250853 10.820544 7.063431 8.932393 39 H 9.408811 8.362827 9.784328 4.992116 8.045131 40 H 7.096826 7.194192 7.758513 2.737920 5.590518 41 H 3.357738 5.078020 4.935908 3.150637 4.414765 42 H 3.376615 7.020102 5.159049 6.903256 5.942123 43 H 2.128750 7.008759 3.760236 6.533407 4.522531 44 H 2.962869 5.150191 2.558234 3.528480 2.456105 45 H 4.131931 4.666072 3.717801 2.380896 3.252343 46 H 4.351812 7.433068 6.367160 2.574655 3.053682 47 H 4.501206 8.585472 6.689740 3.864959 2.512795 48 H 3.200024 7.614901 5.754159 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186645 8.843709 10.146970 7.394852 5.468594 42 H 10.990619 12.198427 13.898533 11.608675 9.502187 43 H 9.597989 11.071262 13.048334 11.517932 9.210479 44 H 5.527621 6.688064 8.668045 8.014673 5.811881 45 H 4.821177 5.458740 7.180143 6.351076 4.310295 46 H 5.805913 6.817156 8.371353 6.278935 3.955919 47 H 5.431185 6.953918 8.829533 7.477577 5.104202 48 H 6.719100 8.079154 9.864355 7.988278 5.618659 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233620 4.705341 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380058 6.439958 6.187645 4.649094 4.322117 47 H 4.729273 6.819608 6.074924 4.773347 4.901180 48 H 3.322473 5.107256 4.707017 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673019551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8274733347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000056 0.000001 0.000004 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3011 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2190 1114. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000220 0.000001450 -0.000000150 2 9 0.000001360 0.000001695 0.000000609 3 9 0.000000404 0.000000336 0.000000151 4 8 -0.000000144 -0.000000174 -0.000000033 5 7 0.000001716 -0.000000064 0.000000493 6 7 0.000001483 -0.000001139 0.000000695 7 7 0.000002092 -0.000000704 0.000001012 8 7 -0.000000683 0.000000162 -0.000000178 9 7 -0.000002360 -0.000003344 -0.000001077 10 6 0.000001907 -0.000001464 0.000001038 11 6 0.000001990 0.000000151 0.000001070 12 6 0.000000867 0.000000046 0.000000386 13 6 0.000000457 0.000000424 0.000000102 14 6 -0.000000183 0.000001121 -0.000000037 15 6 -0.000000737 0.000001353 -0.000000323 16 6 -0.000000386 0.000000756 -0.000000266 17 6 -0.000000582 0.000000604 -0.000000347 18 6 -0.000000743 0.000000042 -0.000000326 19 6 -0.000002206 -0.000002783 -0.000001068 20 6 -0.000001140 -0.000000644 -0.000000518 21 6 -0.000001172 -0.000000882 -0.000000627 22 6 -0.000001368 -0.000001594 -0.000000721 23 6 -0.000001844 -0.000002009 -0.000000900 24 6 -0.000001773 -0.000001920 -0.000000733 25 6 -0.000001439 -0.000001190 -0.000000593 26 6 0.000000605 0.000000769 0.000000282 27 6 0.000000413 0.000000397 0.000000092 28 6 0.000000585 0.000000608 0.000000451 29 6 0.000001106 0.000001323 0.000000442 30 6 0.000001318 0.000001666 0.000000549 31 6 0.000000960 0.000001352 0.000000607 32 1 0.000002038 -0.000001831 0.000000939 33 1 0.000002326 0.000000499 0.000001113 34 1 -0.000000331 -0.000000318 -0.000000129 35 1 0.000000233 0.000001639 0.000000094 36 1 -0.000000685 0.000000756 -0.000000306 37 1 -0.000000948 -0.000000462 -0.000000444 38 1 -0.000001522 -0.000001695 -0.000000728 39 1 -0.000002015 -0.000002252 -0.000000904 40 1 -0.000001404 -0.000001037 -0.000000671 41 1 -0.000000041 -0.000000057 -0.000000041 42 1 0.000001256 0.000001498 0.000000579 43 1 0.000001692 0.000002116 0.000000801 44 1 0.000001151 0.000000711 0.000000553 45 1 0.000000766 -0.000000080 0.000000380 46 1 -0.000001104 0.000000821 -0.000000526 47 1 -0.000001086 0.000001771 -0.000000509 48 1 -0.000000610 0.000001578 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000053 Search for a local minimum. Step number 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= 4.27D-11 DEPred=-1.73D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.25112035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 0.00000 0.00000 -0.00001 -0.00001 -0.89369 D7 -2.97416 -0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37708 0.00000 0.00000 0.00002 0.00002 -1.37705 D15 2.76819 0.00000 0.00000 0.00002 0.00002 2.76821 D16 0.71941 0.00000 0.00000 0.00002 0.00002 0.71943 D17 1.67887 0.00000 0.00000 0.00003 0.00003 1.67890 D18 -0.45905 0.00000 0.00000 0.00003 0.00003 -0.45902 D19 -2.50783 0.00000 0.00000 0.00003 0.00003 -2.50780 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 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0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.557941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092274 6.695083 2 9 0 -1.721940 11.017709 3.033583 3 9 0 2.311682 9.208296 -0.085589 4 8 0 1.182235 8.320701 4.471581 5 7 0 1.081380 11.279522 4.988730 6 7 0 2.355804 11.068376 5.374935 7 7 0 2.181671 13.006237 4.224096 8 7 0 -0.474763 7.323545 6.509804 9 7 0 3.565059 4.010568 12.040699 10 6 0 2.971516 12.130619 4.894042 11 6 0 0.999554 12.431913 4.301599 12 6 0 0.044974 10.310204 5.235657 13 6 0 0.064278 9.133262 4.230941 14 6 0 -1.252580 8.310131 4.388824 15 6 0 -1.247081 7.079945 3.480809 16 6 0 -1.420929 7.886504 5.817129 17 6 0 -2.169446 7.369953 8.065328 18 6 0 -0.874237 7.027258 7.792960 19 6 0 2.814062 4.523595 11.322381 20 6 0 0.071303 6.388392 8.713535 21 6 0 -0.192541 6.308646 10.084392 22 6 0 0.700507 5.696752 10.942116 23 6 0 1.887081 5.154660 10.438780 24 6 0 2.164363 5.234341 9.071832 25 6 0 1.261857 5.845910 8.221755 26 6 0 0.183832 9.635115 2.804465 27 6 0 1.217019 9.191710 1.985631 28 6 0 1.306612 9.651824 0.684947 29 6 0 0.400639 10.547875 0.149019 30 6 0 -0.631532 11.001419 0.958258 31 6 0 -0.717786 10.539235 2.255868 32 1 0 4.028141 12.282155 5.038521 33 1 0 0.071148 12.800435 3.897954 34 1 0 1.026358 7.880740 5.322882 35 1 0 -2.084112 8.960739 4.117920 36 1 0 -2.727438 7.222443 8.973513 37 1 0 -1.096376 6.741502 10.489470 38 1 0 0.491462 5.641229 12.000474 39 1 0 3.081868 4.815626 8.684649 40 1 0 1.469376 5.902919 7.163659 41 1 0 1.944191 8.496024 2.372365 42 1 0 0.507751 10.883030 -0.871654 43 1 0 -1.364377 11.708330 0.598547 44 1 0 -0.909875 10.827877 5.198384 45 1 0 0.190839 9.913813 6.237839 46 1 0 -0.389460 6.452564 3.715200 47 1 0 -2.156671 6.498616 3.621113 48 1 0 -1.184048 7.378479 2.435931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832628 0.000000 3 F 8.625094 5.410482 0.000000 4 O 4.654754 4.216150 4.778209 0.000000 5 N 5.378418 3.427791 5.617147 3.005368 0.000000 6 N 6.183131 4.702392 5.768809 3.121382 1.348293 7 N 7.488899 4.539796 5.745837 4.797329 2.185601 8 N 2.551585 5.223640 7.403767 2.809682 4.514976 9 N 9.329649 12.576984 13.252705 9.030318 10.427685 10 C 7.350866 5.169952 5.811375 4.230304 2.075077 11 C 6.306619 3.318791 5.600072 4.118778 1.344191 12 C 3.965640 2.910615 5.887939 2.415636 1.440378 13 C 3.993360 2.859262 4.867123 1.402851 2.493025 14 C 2.843006 3.063977 5.790599 2.436244 3.824204 15 C 3.753787 3.991427 5.469357 2.902186 5.033091 16 C 1.732903 4.200378 7.107855 2.962345 4.296553 17 C 1.712920 6.230958 9.481427 5.005267 5.942899 18 C 2.538949 6.268489 8.773741 4.115049 5.456179 19 C 8.173506 11.465295 12.342633 8.000895 9.421246 20 C 3.976221 7.543749 9.507668 4.791885 6.230376 21 C 4.690739 8.615581 10.867732 6.118988 7.231753 22 C 6.061742 9.834924 11.684909 6.998928 8.170385 23 C 6.750405 10.111247 11.286035 6.791765 8.238090 24 C 6.282664 9.220148 9.983605 5.626055 7.374875 25 C 4.970312 7.909973 9.023288 4.493855 6.325280 26 C 5.199210 2.365593 3.614185 2.346011 2.877617 27 C 6.351657 3.615239 2.342758 2.634353 3.660049 28 C 7.500376 4.068644 1.341868 4.015714 4.606808 29 C 7.731750 3.612035 2.345549 4.925012 4.941814 30 C 6.820817 2.344404 3.601030 4.776970 4.388178 31 C 5.519011 1.357241 4.053578 3.666246 3.354633 32 H 8.264898 6.219488 6.217020 4.910572 3.113061 33 H 6.230792 2.672156 5.813095 4.650977 2.126861 34 H 4.165296 4.757584 5.715420 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019378 36 H 2.444970 7.120241 10.554793 6.062928 6.844375 37 H 4.413349 8.617861 11.381204 6.625777 7.456164 38 H 6.757348 10.686946 12.732246 8.021282 9.016812 39 H 7.105369 9.668348 9.838995 5.800353 7.709976 40 H 4.910261 7.307743 8.011654 3.629794 5.812807 41 H 6.505548 4.498513 2.585328 2.240095 3.916334 42 H 8.755659 4.498949 2.583950 5.964111 5.901725 43 H 7.252861 2.556211 4.497958 5.741225 5.043740 44 H 3.699612 2.319881 6.397019 3.345311 2.052568 45 H 3.617302 3.891602 6.706823 2.576924 2.053898 46 H 4.227862 4.804233 5.416293 2.555832 5.204304 47 H 3.541562 4.577813 6.406885 3.897638 5.934004 48 H 4.647243 3.726997 4.682566 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676384 0.000000 9 N 9.783014 11.997296 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833384 0.000000 11 C 2.202430 1.316532 5.757188 11.721542 2.080961 12 C 2.436013 3.585712 3.288420 9.918921 3.463417 13 C 3.210058 4.413993 2.959537 9.974457 4.227987 14 C 4.647662 5.820191 2.465138 10.012346 5.717897 15 C 5.698778 6.886926 3.135383 10.288318 6.730757 16 C 4.958181 6.459733 1.300751 8.866554 6.177230 17 C 6.433850 8.090425 2.300817 7.744261 7.690935 18 C 5.710573 7.604180 1.376174 6.844784 7.016967 19 C 8.855296 11.078844 6.466605 1.158954 9.960679 20 C 6.186069 8.270707 2.455429 5.378699 7.481505 21 C 7.164361 9.210737 3.726573 4.819529 8.417027 22 C 7.911249 10.037640 4.865502 3.500823 9.117638 23 C 7.799632 10.017801 5.071412 2.586639 8.976865 24 C 6.909389 9.159869 4.230099 3.503390 8.103337 25 C 6.047748 8.252128 2.851321 4.822609 7.313971 26 C 3.657733 4.167874 4.416632 11.330324 4.285446 27 C 4.038079 4.526797 5.178833 11.552572 4.491581 28 C 5.010330 4.954128 6.520977 12.879342 5.160698 29 C 5.603908 5.081523 7.184861 13.934202 5.624032 30 C 5.332512 4.753851 6.661156 13.758774 5.454121 31 C 4.410842 4.285659 5.338136 12.518354 4.806601 32 H 2.093596 2.144069 6.857742 10.847308 1.077169 33 H 3.225082 2.145468 6.092299 12.480924 3.138945 34 H 3.454151 5.367755 1.993142 8.157959 4.693507 35 H 5.072974 5.879986 3.315346 10.917315 6.017464 36 H 7.319857 8.950340 3.339854 7.701902 8.556304 37 H 7.536435 9.447085 4.069757 5.620791 8.769215 38 H 8.765128 10.843072 5.823335 3.479608 9.938019 39 H 7.111839 9.369791 4.865104 3.484919 8.239538 40 H 5.537801 7.720462 2.495072 5.635459 6.796457 41 H 3.975153 4.881324 4.934009 10.780687 4.541424 42 H 6.516865 5.768595 8.253556 14.943451 6.392955 43 H 6.087953 5.234848 7.413550 14.645059 6.117972 44 H 3.279279 3.905400 3.766894 10.645094 4.105479 45 H 2.600902 4.193049 2.688212 8.939063 3.801602 46 H 5.621113 7.058351 2.928428 9.534962 6.702696 47 H 6.657403 7.844356 3.442943 10.479409 7.722570 48 H 5.897765 6.796856 4.135523 11.231582 6.774500 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429407 1.547585 0.000000 14 C 4.697745 2.530032 1.560957 0.000000 15 C 5.862135 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642819 4.775072 3.904006 4.685369 18 C 6.701566 4.261745 4.243117 3.657464 4.328560 19 C 10.729647 8.843127 8.893754 8.885361 9.193370 20 C 7.539959 5.241844 5.256236 4.914150 5.440387 21 C 8.506244 6.291192 6.504406 6.129365 6.731587 22 C 9.462996 7.367315 7.566655 7.320515 7.834375 23 C 9.560916 7.552845 7.595337 7.511087 7.870391 24 C 8.713033 6.706148 6.560958 6.562510 6.804685 25 C 7.668890 5.507041 5.307304 5.204434 5.504015 26 C 3.275499 2.526999 1.516899 2.515761 3.005636 27 C 3.988723 3.631445 2.524608 3.556886 3.573080 28 C 4.572018 4.768035 3.792937 4.697692 4.577418 29 C 4.599155 5.104594 4.333169 5.071152 5.083537 30 C 3.985559 4.385383 3.832051 4.404261 4.703204 31 C 3.273607 3.084381 2.547410 3.131200 3.707738 32 H 3.120548 4.448941 5.126394 6.639660 7.570827 33 H 1.077347 2.826905 3.682266 4.707020 5.885215 34 H 4.664431 2.621644 1.920090 2.500080 3.033650 35 H 4.646696 2.757426 2.158268 1.090012 2.154976 36 H 7.928167 5.584988 5.825538 4.937372 5.690480 37 H 8.663917 6.452973 6.799767 6.301022 7.018447 38 H 10.278338 8.231732 8.528917 8.252389 8.813463 39 H 9.030780 7.163006 6.898068 7.032291 7.137709 40 H 7.144221 5.016998 4.583695 4.572026 4.725242 41 H 4.483916 3.885449 2.719273 3.784178 3.663078 42 H 5.422495 6.151548 5.412470 6.114835 6.040432 43 H 4.452453 5.044187 4.676144 5.091803 5.453728 44 H 2.650109 1.086790 2.180973 2.666811 4.136517 45 H 3.277785 1.087552 2.157062 2.841498 4.207094 46 H 6.166510 4.169162 2.767311 2.156224 1.088145 47 H 6.754911 4.688517 3.499409 2.165259 1.088569 48 H 5.812575 4.236033 2.803506 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835237 6.192379 5.727609 10.276217 6.743217 27 C 4.831429 7.193724 6.540892 10.560149 7.378073 28 C 6.074136 8.471124 7.884687 11.904879 8.754096 29 C 6.521386 8.909123 8.511750 12.921323 9.526841 30 C 5.825330 8.127926 7.909868 12.698400 9.050874 31 C 4.495995 6.775064 6.558799 11.439560 7.717100 32 H 7.044170 8.467666 7.696374 10.057640 7.993668 33 H 5.482357 7.202597 7.028114 11.452151 8.018985 34 H 2.496704 4.242060 3.231405 7.103541 3.825671 35 H 2.116861 4.256749 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158584 5.872345 4.619221 2.667326 3.396753 40 H 3.755213 4.025695 2.674450 4.583196 2.142991 41 H 4.854065 7.113359 6.283602 9.830547 6.939759 42 H 7.578838 9.968889 9.583966 13.944747 10.595665 43 H 6.468628 8.673090 8.597223 13.567623 9.808973 44 H 3.048885 4.665097 4.601934 9.545419 5.747001 45 H 2.623886 3.921975 3.447461 7.860554 4.309519 46 H 2.745581 4.788900 4.146493 8.476596 5.019937 47 H 2.700007 4.528846 4.396408 9.376483 5.559567 48 H 3.427346 5.714998 5.377462 10.154026 6.478001 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055331 9.014338 7.910069 6.698301 27 C 8.711420 9.628092 9.391618 8.171443 7.077120 28 C 10.088303 11.009972 10.756332 9.517864 8.443368 29 C 10.818251 11.836987 11.712193 10.533801 9.381857 30 C 10.271375 11.383815 11.419645 10.339550 9.106184 31 C 8.914009 10.045502 10.136026 9.105276 7.844622 32 H 8.885818 9.449503 9.195005 8.331443 7.694839 33 H 8.971336 10.023903 10.224377 9.401933 8.275171 34 H 5.160346 6.037530 5.860441 4.727907 3.549571 35 H 6.797825 8.060854 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149286 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296120 9.100731 8.731267 7.454523 6.457867 42 H 11.893289 12.903480 12.753144 11.555300 10.422636 43 H 10.977752 12.140521 12.261842 11.232146 9.968871 44 H 6.694109 7.868433 8.214019 7.466069 6.219099 45 H 5.285847 6.338264 6.570744 5.815820 4.650896 46 H 6.373860 7.347625 7.216212 6.058018 4.837759 47 H 6.757801 7.899592 8.039822 7.069658 5.768732 48 H 7.786308 8.873272 8.855665 7.735914 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174605 5.174301 5.768792 6.330382 6.324664 33 H 3.350772 4.241804 4.665141 4.386013 3.517390 34 H 3.182782 3.590577 4.972497 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235581 8.262399 9.532878 9.935545 9.105921 37 H 8.310910 9.147164 10.505856 11.120003 10.450214 38 H 10.030570 10.650325 12.032892 12.827331 12.325716 39 H 8.136501 8.216120 9.515019 10.625660 10.571211 40 H 5.880857 6.139366 7.486955 8.480743 8.301538 41 H 2.140818 1.078110 2.142372 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185989 5.164013 5.224169 4.252794 45 H 3.444674 4.433481 5.669938 6.125339 5.452811 46 H 3.359574 3.615952 4.721691 5.487575 5.324605 47 H 3.997811 4.616204 5.527939 5.915383 5.449044 48 H 2.664455 3.042318 3.799662 4.217377 3.951517 31 32 33 34 35 31 C 0.000000 32 H 5.771027 0.000000 33 H 2.903772 4.150578 0.000000 34 H 4.417716 5.335167 5.210206 0.000000 35 H 2.797451 7.017046 4.408718 3.506188 0.000000 36 H 7.756711 9.312501 8.044089 5.277447 5.197338 37 H 9.075148 9.309798 9.028946 5.700657 6.818892 38 H 10.973153 10.250794 10.820431 7.063410 8.932378 39 H 9.408842 8.362938 9.784378 4.992146 8.045143 40 H 7.096867 7.194313 7.758583 2.737974 5.590534 41 H 3.357738 5.077994 4.935957 3.150642 4.414765 42 H 3.376615 7.020033 5.159092 6.903258 5.942121 43 H 2.128750 7.008702 3.760255 6.533407 4.522528 44 H 2.962873 5.150192 2.558224 3.528473 2.456102 45 H 4.131930 4.666078 3.717792 2.380887 3.252354 46 H 4.351819 7.433069 6.367184 2.574659 3.053682 47 H 4.501209 8.585468 6.689749 3.864965 2.512794 48 H 3.200031 7.614882 5.754184 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278112 0.000000 38 H 4.692978 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186652 8.843687 10.146958 7.394902 5.468651 42 H 10.990616 12.198386 13.898504 11.608721 9.502236 43 H 9.597978 11.071205 13.048287 11.517965 9.210519 44 H 5.527593 6.687962 8.667958 8.014688 5.811916 45 H 4.821175 5.458649 7.180064 6.351097 4.310345 46 H 5.805919 6.817180 8.371382 6.278942 3.955913 47 H 5.431196 6.953960 8.829576 7.477577 5.104185 48 H 6.719105 8.079166 9.864373 7.988288 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233624 4.705345 0.000000 45 H 4.475070 7.182249 6.118873 1.768489 0.000000 46 H 3.380069 6.439973 6.187655 4.649090 4.322117 47 H 4.729278 6.819617 6.074928 4.773341 4.901186 48 H 3.322473 5.107267 4.707027 4.427716 4.772079 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8679800739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8281514450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000067 0.000002 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2030 1001. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000274 0.000001362 -0.000000065 2 9 0.000001284 0.000001701 0.000000634 3 9 0.000000333 0.000000337 0.000000199 4 8 -0.000000067 -0.000000227 -0.000000077 5 7 0.000001176 -0.000000527 0.000000930 6 7 0.000001169 -0.000000951 0.000000544 7 7 0.000002697 -0.000000614 0.000001267 8 7 -0.000000600 0.000000183 -0.000000443 9 7 -0.000002454 -0.000003369 -0.000001177 10 6 0.000001930 -0.000001009 0.000000751 11 6 0.000002184 -0.000000331 0.000000856 12 6 0.000001027 0.000000401 0.000000518 13 6 0.000000182 0.000000466 0.000000212 14 6 -0.000000037 0.000001089 -0.000000078 15 6 -0.000000789 0.000001314 -0.000000411 16 6 -0.000000225 0.000000928 -0.000000016 17 6 -0.000000668 0.000000766 -0.000000221 18 6 -0.000000842 0.000000084 -0.000000483 19 6 -0.000002077 -0.000002739 -0.000000948 20 6 -0.000001126 -0.000000710 -0.000000558 21 6 -0.000001183 -0.000000875 -0.000000442 22 6 -0.000001624 -0.000001543 -0.000000703 23 6 -0.000001717 -0.000002144 -0.000000754 24 6 -0.000001728 -0.000001818 -0.000000867 25 6 -0.000001391 -0.000001177 -0.000000756 26 6 0.000000562 0.000000717 0.000000285 27 6 0.000000299 0.000000404 0.000000255 28 6 0.000000623 0.000000760 0.000000094 29 6 0.000001053 0.000001255 0.000000575 30 6 0.000001330 0.000001600 0.000000686 31 6 0.000001206 0.000001352 0.000000389 32 1 0.000001943 -0.000001872 0.000000948 33 1 0.000002208 0.000000559 0.000001015 34 1 -0.000000351 -0.000000350 -0.000000195 35 1 0.000000232 0.000001594 0.000000120 36 1 -0.000000715 0.000000736 -0.000000355 37 1 -0.000000963 -0.000000537 -0.000000448 38 1 -0.000001558 -0.000001736 -0.000000722 39 1 -0.000001927 -0.000002267 -0.000000948 40 1 -0.000001379 -0.000001015 -0.000000634 41 1 0.000000027 -0.000000114 0.000000038 42 1 0.000001263 0.000001478 0.000000606 43 1 0.000001696 0.000002112 0.000000784 44 1 0.000001297 0.000000744 0.000000598 45 1 0.000000702 -0.000000163 0.000000311 46 1 -0.000001083 0.000000821 -0.000000509 47 1 -0.000001051 0.000001787 -0.000000509 48 1 -0.000000598 0.000001539 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001115 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 0.000000061 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= -4.46D-11 DEPred=-2.56D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.94789665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46861 0.53139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 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2.60813 -0.00000 -0.00000 0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.376878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092286 6.695092 2 9 0 -1.721943 11.017710 3.033575 3 9 0 2.311677 9.208277 -0.085588 4 8 0 1.182233 8.320712 4.471588 5 7 0 1.081382 11.279529 4.988728 6 7 0 2.355800 11.068385 5.374952 7 7 0 2.181688 13.006231 4.224084 8 7 0 -0.474763 7.323554 6.509810 9 7 0 3.565061 4.010551 12.040687 10 6 0 2.971521 12.130620 4.894053 11 6 0 0.999569 12.431911 4.301578 12 6 0 0.044970 10.310217 5.235654 13 6 0 0.064276 9.133270 4.230943 14 6 0 -1.252581 8.310139 4.388831 15 6 0 -1.247083 7.079950 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169444 7.369962 8.065335 18 6 0 -0.874237 7.027265 7.792965 19 6 0 2.814064 4.523583 11.322373 20 6 0 0.071303 6.388394 8.713537 21 6 0 -0.192555 6.308611 10.084389 22 6 0 0.700493 5.696713 10.942110 23 6 0 1.887083 5.154652 10.438775 24 6 0 2.164379 5.234370 9.071832 25 6 0 1.261872 5.845942 8.221759 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306608 9.651811 0.684946 29 6 0 0.400634 10.547858 0.149012 30 6 0 -0.631536 11.001408 0.958249 31 6 0 -0.717790 10.539232 2.255862 32 1 0 4.028145 12.282155 5.038544 33 1 0 0.071169 12.800430 3.897917 34 1 0 1.026355 7.880751 5.322888 35 1 0 -2.084115 8.960746 4.117925 36 1 0 -2.727436 7.222453 8.973520 37 1 0 -1.096403 6.741440 10.489468 38 1 0 0.491436 5.641161 12.000464 39 1 0 3.081896 4.815679 8.684651 40 1 0 1.469403 5.902978 7.163667 41 1 0 1.944188 8.496022 2.372371 42 1 0 0.507746 10.883006 -0.871663 43 1 0 -1.364381 11.708317 0.598534 44 1 0 -0.909877 10.827894 5.198374 45 1 0 0.190830 9.913830 6.237838 46 1 0 -0.389461 6.452571 3.715211 47 1 0 -2.156671 6.498621 3.621127 48 1 0 -1.184053 7.378481 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832634 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378419 3.427799 5.617152 3.005363 0.000000 6 N 6.183124 4.702404 5.768834 3.121384 1.348293 7 N 7.488904 4.539809 5.745835 4.797318 2.185601 8 N 2.551584 5.223645 7.403763 2.809681 4.514977 9 N 9.329650 12.576994 13.252694 9.030317 10.427696 10 C 7.350863 5.169967 5.811394 4.230299 2.075077 11 C 6.306628 3.318799 5.600060 4.118765 1.344191 12 C 3.965641 2.910616 5.887941 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753787 3.991426 5.469352 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005266 5.942903 18 C 2.538949 6.268497 8.773737 4.115048 5.456184 19 C 8.173507 11.465305 12.342622 8.000894 9.421256 20 C 3.976222 7.543758 9.507662 4.791884 6.230383 21 C 4.690739 8.615604 10.867736 6.118997 7.231784 22 C 6.061743 9.834945 11.684910 6.998936 8.170415 23 C 6.750406 10.111257 11.286026 6.791765 8.238100 24 C 6.282665 9.220146 9.983586 5.626044 7.374861 25 C 4.970313 7.909968 9.023270 4.493841 6.325262 26 C 5.199211 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925012 4.941822 30 C 6.820820 2.344404 3.601030 4.776969 4.388188 31 C 5.519015 1.357241 4.053578 3.666246 3.354640 32 H 8.264891 6.219504 6.217051 4.910569 3.113062 33 H 6.230808 2.672157 5.813067 4.650961 2.126861 34 H 4.165293 4.757585 5.715418 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019380 36 H 2.444969 7.120249 10.554790 6.062927 6.844379 37 H 4.413351 8.617896 11.381217 6.625795 7.456215 38 H 6.757349 10.686975 12.732252 8.021295 9.016855 39 H 7.105370 9.668336 9.838966 5.800334 7.709946 40 H 4.910263 7.307725 8.011625 3.629765 5.812764 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901734 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699622 2.319879 6.397017 3.345311 2.052568 45 H 3.617296 3.891601 6.706826 2.576926 2.053897 46 H 4.227862 4.804231 5.416284 2.555832 5.204301 47 H 3.541560 4.577814 6.406880 3.897638 5.934004 48 H 4.647243 3.726994 4.682562 3.260518 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676383 0.000000 9 N 9.783014 11.997302 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833383 0.000000 11 C 2.202429 1.316532 5.757191 11.721555 2.080961 12 C 2.436013 3.585712 3.288427 9.918936 3.463417 13 C 3.210064 4.413990 2.959539 9.974460 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717899 15 C 5.698782 6.886924 3.135380 10.288308 6.730759 16 C 4.958176 6.459733 1.300751 8.866554 6.177226 17 C 6.433843 8.090432 2.300817 7.744263 7.690931 18 C 5.710567 7.604185 1.376174 6.844784 7.016963 19 C 8.855296 11.078850 6.466605 1.158954 9.960678 20 C 6.186065 8.270712 2.455428 5.378699 7.481503 21 C 7.164381 9.210772 3.726576 4.819529 8.417051 22 C 7.911268 10.037672 4.865504 3.500823 9.117660 23 C 7.799631 10.017807 5.071412 2.586639 8.976863 24 C 6.909364 9.159847 4.230097 3.503390 8.103307 25 C 6.047719 8.252103 2.851317 4.822609 7.313939 26 C 3.657748 4.167875 4.416632 11.330325 4.285458 27 C 4.038099 4.526794 5.178830 11.552567 4.491594 28 C 5.010354 4.954129 6.520974 12.879336 5.160718 29 C 5.603933 5.081531 7.184859 13.934200 5.624056 30 C 5.332534 4.753863 6.661157 13.758777 5.454144 31 C 4.410859 4.285668 5.338138 12.518358 4.806618 32 H 2.093596 2.144069 6.857735 10.847299 1.077169 33 H 3.225082 2.145468 6.092306 12.480944 3.138945 34 H 3.454150 5.367747 1.993140 8.157959 4.693502 35 H 5.072977 5.879991 3.315346 10.917315 6.017468 36 H 7.319848 8.950348 3.339854 7.701906 8.556300 37 H 7.536474 9.447143 4.069763 5.620790 8.769261 38 H 8.765160 10.843122 5.823338 3.479608 9.938057 39 H 7.111797 9.369747 4.865099 3.484919 8.239489 40 H 5.537747 7.720408 2.495065 5.635458 6.796399 41 H 3.975169 4.881315 4.934005 10.780678 4.541431 42 H 6.516891 5.768605 8.253555 14.943447 6.392981 43 H 6.087974 5.234865 7.413552 14.645063 6.117996 44 H 3.279277 3.905402 3.766907 10.645115 4.105479 45 H 2.600897 4.193050 2.688217 8.939083 3.801600 46 H 5.621115 7.058344 2.928425 9.534950 6.702694 47 H 6.657406 7.844355 3.442938 10.479395 7.722572 48 H 5.897775 6.796855 4.135520 11.231572 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505242 1.499285 2.477731 17 C 7.059167 4.642825 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328556 19 C 10.729660 8.843141 8.893758 8.885360 9.193361 20 C 7.539970 5.241856 5.256239 4.914150 5.440380 21 C 8.506283 6.291223 6.504421 6.129369 6.731577 22 C 9.463033 7.367345 7.566668 7.320517 7.834364 23 C 9.560928 7.552859 7.595341 7.511086 7.870382 24 C 8.713019 6.706145 6.560950 6.562506 6.804680 25 C 7.668872 5.507033 5.307294 5.204429 5.504011 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988711 3.631446 2.524607 3.556885 3.573076 28 C 4.572008 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570830 33 H 1.077347 2.826905 3.682256 4.707018 5.885206 34 H 4.664424 2.621646 1.920090 2.500078 3.033648 35 H 4.646699 2.757425 2.158267 1.090012 2.154976 36 H 7.928181 5.584994 5.825540 4.937371 5.690476 37 H 8.663979 6.453019 6.799791 6.301030 7.018437 38 H 10.278391 8.231771 8.528936 8.252394 8.813451 39 H 9.030747 7.162991 6.898053 7.032284 7.137706 40 H 7.144177 5.016971 4.583671 4.572017 4.725244 41 H 4.483901 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151550 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166501 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831428 7.193723 6.540890 10.560144 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775069 6.558803 11.439565 7.717104 32 H 7.044165 8.467657 7.696366 10.057631 7.993659 33 H 5.482364 7.202618 7.028131 11.452171 8.019003 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724495 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854062 7.113355 6.283598 9.830538 6.939754 42 H 7.578837 9.968890 9.583965 13.944744 10.595664 43 H 6.468630 8.673095 8.597228 13.567628 9.808978 44 H 3.048893 4.665112 4.601951 9.545440 5.747021 45 H 2.623883 3.921977 3.447469 7.860573 4.309533 46 H 2.745581 4.788897 4.146488 8.476584 5.019929 47 H 2.700005 4.528840 4.396401 9.376469 5.559557 48 H 3.427346 5.714995 5.377459 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012777 9.055342 9.014339 7.910059 6.698289 27 C 8.711428 9.628097 9.391613 8.171428 7.077105 28 C 10.088311 11.009977 10.756327 9.517848 8.443352 29 C 10.818263 11.836997 11.712191 10.533787 9.381843 30 C 10.271391 11.383829 11.419648 10.339540 9.106173 31 C 8.914026 10.045518 10.136031 9.105268 7.844613 32 H 8.885836 9.449519 9.194995 8.331406 7.694801 33 H 8.971382 10.023946 10.224396 9.401925 8.275161 34 H 5.160354 6.037538 5.860440 4.727897 3.549558 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914577 4.237208 5.264652 5.281287 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296123 9.100733 8.731259 7.454505 6.457849 42 H 11.893300 12.903489 12.753141 11.555286 10.422621 43 H 10.977771 12.140538 12.261847 11.232138 9.968862 44 H 6.694147 7.868469 8.214040 7.466072 6.219099 45 H 5.285881 6.338297 6.570762 5.815820 4.650891 46 H 6.373847 7.347612 7.216201 6.058012 4.837755 47 H 6.757782 7.899572 8.039809 7.069653 5.768730 48 H 7.786300 8.873263 8.855657 7.735909 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174321 5.768821 6.330414 6.324693 33 H 3.350753 4.241778 4.665114 4.385990 3.517373 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532878 9.935546 9.105925 37 H 8.310934 9.147181 10.505873 11.120025 10.450242 38 H 10.030588 10.650337 12.032903 12.827347 12.325738 39 H 8.136482 8.216096 9.514993 10.625637 10.571192 40 H 5.880833 6.139338 7.486927 8.480717 8.301514 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224167 4.252792 45 H 3.444674 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771048 0.000000 33 H 2.903759 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017051 4.408721 3.506187 0.000000 36 H 7.756715 9.312491 8.044113 5.277444 5.197338 37 H 9.075177 9.309838 9.029016 5.700673 6.818904 38 H 10.973176 10.250826 10.820491 7.063421 8.932386 39 H 9.408825 8.362879 9.784352 4.992130 8.045137 40 H 7.096845 7.194249 7.758545 2.737945 5.590526 41 H 3.357738 5.078008 4.935931 3.150639 4.414765 42 H 3.376615 7.020070 5.159070 6.903257 5.942122 43 H 2.128750 7.008732 3.760245 6.533407 4.522530 44 H 2.962871 5.150192 2.558229 3.528477 2.456104 45 H 4.131931 4.666075 3.717796 2.380892 3.252348 46 H 4.351815 7.433068 6.367171 2.574657 3.053682 47 H 4.501207 8.585470 6.689744 3.864962 2.512794 48 H 3.200027 7.614892 5.754171 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278100 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294787 4.942074 4.287950 0.000000 40 H 4.757105 4.283379 4.941616 2.468956 0.000000 41 H 8.186649 8.843699 10.146964 7.394875 5.468621 42 H 10.990618 12.198408 13.898520 11.608697 9.502210 43 H 9.597983 11.071235 13.048312 11.517948 9.210498 44 H 5.527608 6.688017 8.668004 8.014680 5.811897 45 H 4.821176 5.458698 7.180106 6.351086 4.310318 46 H 5.805916 6.817167 8.371367 6.278938 3.955917 47 H 5.431190 6.953937 8.829553 7.477577 5.104194 48 H 6.719102 8.079160 9.864364 7.988283 5.618660 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819612 6.074926 4.773344 4.901183 48 H 3.322473 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676220885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277934641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000036 -0.000001 0.000004 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000229 0.000001412 -0.000000135 2 9 0.000001333 0.000001694 0.000000613 3 9 0.000000360 0.000000344 0.000000178 4 8 -0.000000101 -0.000000196 -0.000000060 5 7 0.000001485 -0.000000191 0.000000629 6 7 0.000001436 -0.000001090 0.000000665 7 7 0.000002239 -0.000000673 0.000001096 8 7 -0.000000623 0.000000131 -0.000000221 9 7 -0.000002380 -0.000003366 -0.000001101 10 6 0.000001911 -0.000001325 0.000000946 11 6 0.000002084 0.000000017 0.000000963 12 6 0.000000905 0.000000168 0.000000446 13 6 0.000000337 0.000000430 0.000000154 14 6 -0.000000111 0.000001106 -0.000000049 15 6 -0.000000765 0.000001329 -0.000000369 16 6 -0.000000402 0.000000878 -0.000000206 17 6 -0.000000544 0.000000658 -0.000000312 18 6 -0.000000782 0.000000037 -0.000000314 19 6 -0.000002113 -0.000002791 -0.000000976 20 6 -0.000001161 -0.000000653 -0.000000565 21 6 -0.000001176 -0.000000859 -0.000000607 22 6 -0.000001529 -0.000001539 -0.000000692 23 6 -0.000001798 -0.000002055 -0.000000886 24 6 -0.000001760 -0.000001872 -0.000000856 25 6 -0.000001445 -0.000001188 -0.000000625 26 6 0.000000637 0.000000720 0.000000258 27 6 0.000000369 0.000000398 0.000000152 28 6 0.000000625 0.000000646 0.000000322 29 6 0.000001091 0.000001291 0.000000490 30 6 0.000001309 0.000001653 0.000000598 31 6 0.000001021 0.000001384 0.000000537 32 1 0.000002010 -0.000001849 0.000000942 33 1 0.000002302 0.000000513 0.000001090 34 1 -0.000000346 -0.000000333 -0.000000153 35 1 0.000000232 0.000001623 0.000000104 36 1 -0.000000698 0.000000748 -0.000000329 37 1 -0.000000944 -0.000000489 -0.000000439 38 1 -0.000001531 -0.000001707 -0.000000703 39 1 -0.000001977 -0.000002271 -0.000000918 40 1 -0.000001392 -0.000001040 -0.000000656 41 1 -0.000000025 -0.000000070 -0.000000011 42 1 0.000001260 0.000001494 0.000000582 43 1 0.000001693 0.000002116 0.000000794 44 1 0.000001215 0.000000730 0.000000571 45 1 0.000000742 -0.000000122 0.000000364 46 1 -0.000001089 0.000000818 -0.000000516 47 1 -0.000001071 0.000001780 -0.000000507 48 1 -0.000000603 0.000001562 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003366 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000024 Search for a local minimum. Step number 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= -7.73D-12 DEPred=-2.38D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.06179560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 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-0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.939290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092285 6.695088 2 9 0 -1.721944 11.017705 3.033577 3 9 0 2.311685 9.208293 -0.085586 4 8 0 1.182237 8.320709 4.471586 5 7 0 1.081375 11.279529 4.988729 6 7 0 2.355797 11.068387 5.374943 7 7 0 2.181669 13.006241 4.224091 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565055 4.010549 12.040692 10 6 0 2.971510 12.130628 4.894048 11 6 0 0.999552 12.431915 4.301590 12 6 0 0.044969 10.310210 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252578 8.310132 4.388826 15 6 0 -1.247075 7.079944 3.480814 16 6 0 -1.420927 7.886509 5.817132 17 6 0 -2.169441 7.369963 8.065333 18 6 0 -0.874235 7.027263 7.792962 19 6 0 2.814059 4.523581 11.322376 20 6 0 0.071304 6.388392 8.713536 21 6 0 -0.192537 6.308647 10.084393 22 6 0 0.700509 5.696748 10.942115 23 6 0 1.887080 5.154650 10.438776 24 6 0 2.164359 5.234332 9.071828 25 6 0 1.261855 5.845905 8.221753 26 6 0 0.183833 9.635115 2.804465 27 6 0 1.217021 9.191711 1.985633 28 6 0 1.306614 9.651821 0.684948 29 6 0 0.400639 10.547868 0.149016 30 6 0 -0.631533 11.001413 0.958254 31 6 0 -0.717788 10.539232 2.255864 32 1 0 4.028134 12.282167 5.038533 33 1 0 0.071148 12.800433 3.897937 34 1 0 1.026358 7.880746 5.322886 35 1 0 -2.084112 8.960738 4.117919 36 1 0 -2.727432 7.222456 8.973519 37 1 0 -1.096370 6.741506 10.489473 38 1 0 0.491465 5.641224 12.000473 39 1 0 3.081862 4.815613 8.684644 40 1 0 1.469372 5.902913 7.163657 41 1 0 1.944194 8.496027 2.372370 42 1 0 0.507751 10.883020 -0.871658 43 1 0 -1.364380 11.708321 0.598539 44 1 0 -0.909880 10.827883 5.198379 45 1 0 0.190833 9.913822 6.237839 46 1 0 -0.389453 6.452565 3.715208 47 1 0 -2.156663 6.498614 3.621118 48 1 0 -1.184041 7.378476 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778208 0.000000 5 N 5.378410 3.427793 5.617149 3.005367 0.000000 6 N 6.183121 4.702396 5.768819 3.121384 1.348293 7 N 7.488892 4.539800 5.745836 4.797325 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329649 12.576991 13.252701 9.030319 10.427699 10 C 7.350857 5.169957 5.811382 4.230303 2.075077 11 C 6.306614 3.318793 5.600066 4.118773 1.344191 12 C 3.965633 2.910616 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753792 3.991427 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230958 9.481426 5.005265 5.942895 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465302 12.342629 8.000897 9.421258 20 C 3.976221 7.543753 9.507665 4.791885 6.230381 21 C 4.690739 8.615586 10.867730 6.118987 7.231757 22 C 6.061743 9.834930 11.684906 6.998927 8.170392 23 C 6.750405 10.111253 11.286031 6.791766 8.238101 24 C 6.282664 9.220154 9.983602 5.626057 7.374887 25 C 4.970312 7.909977 9.023285 4.493857 6.325290 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941817 30 C 6.820815 2.344404 3.601030 4.776970 4.388182 31 C 5.519009 1.357241 4.053578 3.666246 3.354635 32 H 8.264887 6.219494 6.217032 4.910572 3.113061 33 H 6.230789 2.672155 5.813083 4.650970 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415613 35 H 2.839518 2.353312 6.087181 3.347200 4.019379 36 H 2.444970 7.120241 10.554792 6.062926 6.844370 37 H 4.413350 8.617866 11.381202 6.625775 7.456166 38 H 6.757349 10.686952 12.732243 8.021281 9.016819 39 H 7.105368 9.668353 9.838991 5.800356 7.709990 40 H 4.910260 7.307746 8.011651 3.629797 5.812818 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901728 43 H 7.252860 2.556211 4.497958 5.741225 5.043744 44 H 3.699607 2.319881 6.397018 3.345311 2.052568 45 H 3.617291 3.891602 6.706824 2.576924 2.053898 46 H 4.227866 4.804233 5.416292 2.555832 5.204303 47 H 3.541569 4.577813 6.406883 3.897638 5.934004 48 H 4.647248 3.726997 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829474 6.676386 0.000000 9 N 9.783026 11.997311 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833398 0.000000 11 C 2.202429 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210061 4.413992 2.959539 9.974460 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886926 3.135379 10.288308 6.730758 16 C 4.958178 6.459732 1.300751 8.866554 6.177228 17 C 6.433842 8.090422 2.300817 7.744262 7.690927 18 C 5.710570 7.604181 1.376174 6.844784 7.016965 19 C 8.855307 11.078858 6.466605 1.158954 9.960691 20 C 6.186070 8.270712 2.455428 5.378699 7.481508 21 C 7.164360 9.210742 3.726573 4.819529 8.417027 22 C 7.911252 10.037648 4.865502 3.500823 9.117641 23 C 7.799640 10.017813 5.071412 2.586639 8.976874 24 C 6.909400 9.159881 4.230099 3.503390 8.103348 25 C 6.047757 8.252137 2.851320 4.822609 7.313979 26 C 3.657739 4.167874 4.416633 11.330326 4.285450 27 C 4.038087 4.526796 5.178832 11.552571 4.491586 28 C 5.010339 4.954128 6.520976 12.879341 5.160706 29 C 5.603918 5.081525 7.184860 13.934203 5.624041 30 C 5.332520 4.753855 6.661157 13.758778 5.454129 31 C 4.410848 4.285662 5.338138 12.518358 4.806607 32 H 2.093596 2.144069 6.857743 10.847320 1.077169 33 H 3.225082 2.145468 6.092304 12.480942 3.138945 34 H 3.454153 5.367754 1.993142 8.157961 4.693508 35 H 5.072976 5.879987 3.315346 10.917315 6.017466 36 H 7.319847 8.950335 3.339854 7.701902 8.556295 37 H 7.536430 9.447087 4.069757 5.620791 8.769212 38 H 8.765129 10.843080 5.823335 3.479608 9.938021 39 H 7.111855 9.369806 4.865103 3.484919 8.239554 40 H 5.537813 7.720472 2.495071 5.635459 6.796468 41 H 3.975160 4.881320 4.934008 10.780684 4.541427 42 H 6.516874 5.768598 8.253556 14.943451 6.392964 43 H 6.087961 5.234853 7.413551 14.645063 6.117980 44 H 3.279278 3.905401 3.766901 10.645108 4.105478 45 H 2.600900 4.193049 2.688217 8.939078 3.801601 46 H 5.621115 7.058349 2.928422 9.534949 6.702696 47 H 6.657405 7.844356 3.442938 10.479397 7.722571 48 H 5.897769 6.796856 4.135519 11.231572 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642816 4.775070 3.904006 4.685370 18 C 6.701569 4.261748 4.243117 3.657464 4.328557 19 C 10.729661 8.843138 8.893758 8.885360 9.193361 20 C 7.539966 5.241850 5.256237 4.914149 5.440381 21 C 8.506251 6.291198 6.504408 6.129365 6.731583 22 C 9.463006 7.367323 7.566657 7.320514 7.834369 23 C 9.560928 7.552855 7.595340 7.511086 7.870382 24 C 8.713045 6.706159 6.560961 6.562508 6.804675 25 C 7.668899 5.507051 5.307307 5.204432 5.504006 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988718 3.631445 2.524608 3.556886 3.573079 28 C 4.572013 4.768036 3.792937 4.697691 4.577417 29 C 4.599152 5.104595 4.333169 5.071151 5.083536 30 C 3.985558 4.385383 3.832051 4.404261 4.703203 31 C 3.273606 3.084381 2.547410 3.131200 3.707738 32 H 3.120547 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682262 4.707019 5.885211 34 H 4.664430 2.621646 1.920090 2.500078 3.033647 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928165 5.584984 5.825536 4.937372 5.690481 37 H 8.663922 6.452976 6.799767 6.301023 7.018444 38 H 10.278348 8.231740 8.528919 8.252389 8.813457 39 H 9.030794 7.163018 6.898073 7.032289 7.137698 40 H 7.144231 5.017009 4.583698 4.572024 4.725232 41 H 4.483910 3.885450 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452454 5.044188 4.676144 5.091803 5.453728 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166507 4.169161 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812573 4.236033 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935158 3.752753 2.447906 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276219 6.743218 27 C 4.831429 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904877 8.754095 29 C 6.521386 8.909123 8.511749 12.921323 9.526841 30 C 5.825330 8.127925 7.909868 12.698403 9.050875 31 C 4.495995 6.775064 6.558800 11.439564 7.717102 32 H 7.044168 8.467656 7.696371 10.057650 7.993668 33 H 5.482358 7.202599 7.028120 11.452167 8.018994 34 H 2.496702 4.242058 3.231403 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596150 2.931924 37 H 4.821530 2.724499 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830544 6.939757 42 H 7.578838 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673090 8.597225 13.567627 9.808976 44 H 3.048886 4.665097 4.601939 9.545433 5.747010 45 H 2.623883 3.921969 3.447463 7.860568 4.309526 46 H 2.745581 4.788900 4.146488 8.476583 5.019930 47 H 2.700007 4.528848 4.396405 9.376471 5.559560 48 H 3.427346 5.714999 5.377460 10.154017 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910071 6.698302 27 C 8.711419 9.628090 9.391617 8.171442 7.077119 28 C 10.088302 11.009970 10.756331 9.517862 8.443366 29 C 10.818252 11.836988 11.712193 10.533800 9.381856 30 C 10.271377 11.383818 11.419648 10.339552 9.106185 31 C 8.914011 10.045505 10.136030 9.105279 7.844624 32 H 8.885816 9.449504 9.195012 8.331453 7.694847 33 H 8.971346 10.023916 10.224391 9.401945 8.275182 34 H 5.160344 6.037530 5.860442 4.727909 3.549573 35 H 6.797827 8.060856 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296117 9.100728 8.731264 7.454520 6.457865 42 H 11.893290 12.903480 12.753144 11.555299 10.422635 43 H 10.977756 12.140525 12.261845 11.232149 9.968873 44 H 6.694117 7.868444 8.214031 7.466081 6.219110 45 H 5.285853 6.338273 6.570757 5.815834 4.650909 46 H 6.373853 7.347616 7.216200 6.058005 4.837747 47 H 6.757796 7.899584 8.039811 7.069645 5.768721 48 H 7.786304 8.873266 8.855657 7.735904 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174611 5.174309 5.768803 6.330394 6.324674 33 H 3.350764 4.241793 4.665130 4.386003 3.517382 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936682 4.874414 4.944205 4.032100 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310911 9.147162 10.505855 11.120004 10.450217 38 H 10.030571 10.650324 12.032891 12.827332 12.325719 39 H 8.136503 8.216119 9.515017 10.625660 10.571212 40 H 5.880859 6.139365 7.486953 8.480742 8.301538 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185989 5.164013 5.224168 4.252794 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359574 3.615952 4.721690 5.487575 5.324605 47 H 3.997810 4.616203 5.527938 5.915382 5.449043 48 H 2.664454 3.042317 3.799660 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771035 0.000000 33 H 2.903766 4.150578 0.000000 34 H 4.417716 5.335168 5.210204 0.000000 35 H 2.797451 7.017048 4.408718 3.506187 0.000000 36 H 7.756710 9.312490 8.044091 5.277444 5.197338 37 H 9.075151 9.309792 9.028956 5.700655 6.818894 38 H 10.973157 10.250793 10.820445 7.063409 8.932380 39 H 9.408845 8.362954 9.784392 4.992149 8.045143 40 H 7.096869 7.194324 7.758592 2.737978 5.590533 41 H 3.357738 5.078000 4.935946 3.150640 4.414764 42 H 3.376615 7.020047 5.159082 6.903258 5.942121 43 H 2.128750 7.008712 3.760250 6.533407 4.522529 44 H 2.962872 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252353 46 H 4.351820 7.433069 6.367179 2.574655 3.053682 47 H 4.501208 8.585469 6.689746 3.864962 2.512794 48 H 3.200031 7.614885 5.754179 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843684 10.146955 7.394900 5.468650 42 H 10.990616 12.198387 13.898505 11.608720 9.502234 43 H 9.597978 11.071209 13.048292 11.517968 9.210520 44 H 5.527592 6.687969 8.667969 8.014702 5.811926 45 H 4.821168 5.458651 7.180071 6.351113 4.310359 46 H 5.805920 6.817176 8.371374 6.278927 3.955900 47 H 5.431199 6.953958 8.829569 7.477562 5.104173 48 H 6.719107 8.079164 9.864368 7.988277 5.618651 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233624 4.705345 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380068 6.439972 6.187655 4.649091 4.322116 47 H 4.729277 6.819616 6.074928 4.773342 4.901185 48 H 3.322472 5.107266 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678496095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280209809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000024 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2827 1456. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000263 0.000001382 -0.000000082 2 9 0.000001305 0.000001707 0.000000626 3 9 0.000000363 0.000000332 0.000000179 4 8 -0.000000087 -0.000000205 -0.000000049 5 7 0.000001350 -0.000000454 0.000000794 6 7 0.000001217 -0.000000971 0.000000601 7 7 0.000002593 -0.000000660 0.000001170 8 7 -0.000000651 0.000000193 -0.000000413 9 7 -0.000002447 -0.000003345 -0.000001166 10 6 0.000001915 -0.000001120 0.000000821 11 6 0.000002118 -0.000000190 0.000000985 12 6 0.000001016 0.000000307 0.000000467 13 6 0.000000246 0.000000465 0.000000156 14 6 -0.000000083 0.000001114 -0.000000067 15 6 -0.000000779 0.000001326 -0.000000374 16 6 -0.000000241 0.000000827 -0.000000065 17 6 -0.000000680 0.000000717 -0.000000254 18 6 -0.000000817 0.000000094 -0.000000470 19 6 -0.000002096 -0.000002764 -0.000000969 20 6 -0.000001112 -0.000000698 -0.000000521 21 6 -0.000001175 -0.000000892 -0.000000472 22 6 -0.000001542 -0.000001568 -0.000000716 23 6 -0.000001772 -0.000002097 -0.000000791 24 6 -0.000001734 -0.000001853 -0.000000809 25 6 -0.000001399 -0.000001173 -0.000000728 26 6 0.000000557 0.000000750 0.000000299 27 6 0.000000332 0.000000399 0.000000214 28 6 0.000000598 0.000000729 0.000000183 29 6 0.000001062 0.000001280 0.000000543 30 6 0.000001332 0.000001611 0.000000655 31 6 0.000001154 0.000001338 0.000000426 32 1 0.000001962 -0.000001861 0.000000944 33 1 0.000002217 0.000000555 0.000001032 34 1 -0.000000333 -0.000000348 -0.000000169 35 1 0.000000231 0.000001602 0.000000114 36 1 -0.000000704 0.000000748 -0.000000338 37 1 -0.000000962 -0.000000521 -0.000000449 38 1 -0.000001546 -0.000001730 -0.000000730 39 1 -0.000001946 -0.000002256 -0.000000934 40 1 -0.000001383 -0.000001013 -0.000000642 41 1 0.000000014 -0.000000103 0.000000016 42 1 0.000001260 0.000001481 0.000000602 43 1 0.000001698 0.000002111 0.000000789 44 1 0.000001249 0.000000726 0.000000585 45 1 0.000000725 -0.000000129 0.000000319 46 1 -0.000001093 0.000000823 -0.000000515 47 1 -0.000001062 0.000001779 -0.000000510 48 1 -0.000000604 0.000001554 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-5.94D-12 R=-9.95D-01 Trust test=-9.95D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.52960478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 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-0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76821 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71941 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.397162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092291 6.695096 2 9 0 -1.721944 11.017712 3.033571 3 9 0 2.311674 9.208267 -0.085588 4 8 0 1.182232 8.320716 4.471591 5 7 0 1.081383 11.279532 4.988727 6 7 0 2.355799 11.068389 5.374960 7 7 0 2.181697 13.006227 4.224078 8 7 0 -0.474763 7.323558 6.509812 9 7 0 3.565063 4.010545 12.040682 10 6 0 2.971524 12.130620 4.894058 11 6 0 0.999576 12.431909 4.301569 12 6 0 0.044969 10.310223 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252583 8.310143 4.388834 15 6 0 -1.247084 7.079953 3.480823 16 6 0 -1.420930 7.886521 5.817140 17 6 0 -2.169444 7.369966 8.065339 18 6 0 -0.874237 7.027268 7.792967 19 6 0 2.814066 4.523579 11.322369 20 6 0 0.071304 6.388395 8.713538 21 6 0 -0.192562 6.308593 10.084388 22 6 0 0.700486 5.696693 10.942107 23 6 0 1.887084 5.154650 10.438773 24 6 0 2.164387 5.234385 9.071833 25 6 0 1.261880 5.845959 8.221760 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217014 9.191703 1.985633 28 6 0 1.306606 9.651804 0.684945 29 6 0 0.400632 10.547850 0.149009 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028147 12.282155 5.038555 33 1 0 0.071179 12.800427 3.897899 34 1 0 1.026353 7.880755 5.322891 35 1 0 -2.084116 8.960750 4.117928 36 1 0 -2.727436 7.222457 8.973523 37 1 0 -1.096417 6.741408 10.489466 38 1 0 0.491423 5.641126 12.000458 39 1 0 3.081911 4.815708 8.684651 40 1 0 1.469417 5.903008 7.163671 41 1 0 1.944185 8.496019 2.372374 42 1 0 0.507744 10.882995 -0.871667 43 1 0 -1.364382 11.708311 0.598527 44 1 0 -0.909877 10.827902 5.198370 45 1 0 0.190826 9.913837 6.237838 46 1 0 -0.389461 6.452575 3.715215 47 1 0 -2.156672 6.498623 3.621134 48 1 0 -1.184057 7.378482 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832638 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378421 3.427802 5.617154 3.005361 0.000000 6 N 6.183121 4.702410 5.768846 3.121384 1.348293 7 N 7.488908 4.539814 5.745835 4.797312 2.185601 8 N 2.551584 5.223647 7.403760 2.809681 4.514978 9 N 9.329651 12.576999 13.252687 9.030316 10.427700 10 C 7.350863 5.169973 5.811404 4.230296 2.075077 11 C 6.306634 3.318802 5.600055 4.118759 1.344191 12 C 3.965643 2.910617 5.887942 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753786 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107850 2.962344 4.296552 17 C 1.712920 6.230971 9.481423 5.005266 5.942906 18 C 2.538949 6.268501 8.773735 4.115048 5.456186 19 C 8.173508 11.465310 12.342616 8.000893 9.421259 20 C 3.976222 7.543762 9.507658 4.791884 6.230386 21 C 4.690740 8.615615 10.867737 6.119002 7.231800 22 C 6.061744 9.834956 11.684910 6.998940 8.170429 23 C 6.750407 10.111261 11.286021 6.791764 8.238103 24 C 6.282666 9.220144 9.983576 5.626037 7.374853 25 C 4.970314 7.909965 9.023260 4.493834 6.325252 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606817 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388192 31 C 5.519017 1.357241 4.053578 3.666246 3.354644 32 H 8.264889 6.219512 6.217066 4.910567 3.113062 33 H 6.230817 2.672158 5.813054 4.650953 2.126861 34 H 4.165292 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120253 10.554789 6.062926 6.844382 37 H 4.413351 8.617914 11.381224 6.625804 7.456241 38 H 6.757349 10.686989 12.732255 8.021301 9.016876 39 H 7.105371 9.668329 9.838950 5.800323 7.709929 40 H 4.910263 7.307716 8.011609 3.629750 5.812742 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964110 5.901739 43 H 7.252868 2.556210 4.497958 5.741225 5.043755 44 H 3.699627 2.319879 6.397016 3.345311 2.052568 45 H 3.617294 3.891601 6.706828 2.576926 2.053897 46 H 4.227862 4.804230 5.416279 2.555832 5.204300 47 H 3.541559 4.577815 6.406878 3.897639 5.934005 48 H 4.647242 3.726993 4.682560 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676383 0.000000 9 N 9.783013 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833381 0.000000 11 C 2.202429 1.316532 5.757193 11.721560 2.080961 12 C 2.436013 3.585712 3.288430 9.918943 3.463417 13 C 3.210066 4.413988 2.959539 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886923 3.135378 10.288304 6.730760 16 C 4.958173 6.459733 1.300751 8.866554 6.177225 17 C 6.433840 8.090436 2.300817 7.744264 7.690930 18 C 5.710565 7.604187 1.376174 6.844785 7.016962 19 C 8.855294 11.078851 6.466605 1.158954 9.960675 20 C 6.186063 8.270715 2.455428 5.378700 7.481501 21 C 7.164392 9.210789 3.726578 4.819529 8.417063 22 C 7.911277 10.037688 4.865505 3.500823 9.117670 23 C 7.799629 10.017809 5.071412 2.586639 8.976861 24 C 6.909349 9.159833 4.230095 3.503390 8.103291 25 C 6.047703 8.252089 2.851315 4.822609 7.313921 26 C 3.657756 4.167875 4.416632 11.330325 4.285463 27 C 4.038108 4.526792 5.178829 11.552564 4.491601 28 C 5.010365 4.954130 6.520973 12.879332 5.160728 29 C 5.603945 5.081535 7.184859 13.934198 5.624068 30 C 5.332544 4.753869 6.661157 13.758777 5.454155 31 C 4.410867 4.285672 5.338139 12.518360 4.806626 32 H 2.093596 2.144069 6.857731 10.847293 1.077169 33 H 3.225081 2.145468 6.092310 12.480952 3.138945 34 H 3.454149 5.367744 1.993138 8.157959 4.693500 35 H 5.072979 5.879993 3.315346 10.917316 6.017471 36 H 7.319844 8.950352 3.339854 7.701908 8.556298 37 H 7.536494 9.447173 4.069766 5.620790 8.769284 38 H 8.765176 10.843146 5.823340 3.479609 9.938076 39 H 7.111773 9.369723 4.865097 3.484919 8.239461 40 H 5.537718 7.720380 2.495061 5.635458 6.796368 41 H 3.975177 4.881311 4.934002 10.780673 4.541436 42 H 6.516903 5.768610 8.253554 14.943444 6.392994 43 H 6.087985 5.234872 7.413553 14.645065 6.118008 44 H 3.279277 3.905403 3.766912 10.645124 4.105479 45 H 2.600895 4.193050 2.688220 8.939091 3.801599 46 H 5.621116 7.058340 2.928423 9.534945 6.702693 47 H 6.657407 7.844355 3.442935 10.479388 7.722573 48 H 5.897780 6.796855 4.135519 11.231569 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059173 4.642828 4.775074 3.904005 4.685364 18 C 6.701581 4.261759 4.243121 3.657464 4.328554 19 C 10.729664 8.843147 8.893759 8.885359 9.193358 20 C 7.539976 5.241862 5.256240 4.914149 5.440377 21 C 8.506302 6.291239 6.504428 6.129370 6.731573 22 C 9.463051 7.367359 7.566674 7.320518 7.834360 23 C 9.560933 7.552865 7.595342 7.511086 7.870379 24 C 8.713010 6.706141 6.560946 6.562503 6.804678 25 C 7.668862 5.507028 5.307289 5.204427 5.504010 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985560 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547410 3.131200 3.707734 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826905 3.682251 4.707017 5.885202 34 H 4.664420 2.621647 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928188 5.584997 5.825540 4.937371 5.690475 37 H 8.664010 6.453042 6.799803 6.301035 7.018432 38 H 10.278417 8.231790 8.528945 8.252396 8.813445 39 H 9.030728 7.162981 6.898045 7.032280 7.137705 40 H 7.144153 5.016956 4.583659 4.572013 4.725245 41 H 4.483894 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151552 5.412470 6.114833 6.040424 43 H 4.452461 5.044190 4.676144 5.091803 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169161 2.767310 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276218 6.743220 27 C 4.831427 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904869 8.754092 29 C 6.521385 8.909125 8.511750 12.921319 9.526840 30 C 5.825331 8.127932 7.909872 12.698403 9.050878 31 C 4.495997 6.775071 6.558805 11.439566 7.717106 32 H 7.044162 8.467653 7.696362 10.057624 7.993655 33 H 5.482367 7.202628 7.028139 11.452179 8.019011 34 H 2.496699 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724494 2.720696 4.572130 2.154555 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830534 6.939750 42 H 7.578837 9.968891 9.583965 13.944741 10.595663 43 H 6.468631 8.673098 8.597230 13.567630 9.808981 44 H 3.048897 4.665119 4.601959 9.545449 5.747029 45 H 2.623881 3.921978 3.447473 7.860581 4.309539 46 H 2.745581 4.788895 4.146486 8.476580 5.019926 47 H 2.700004 4.528837 4.396397 9.376463 5.559551 48 H 3.427346 5.714993 5.377457 10.154015 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012783 9.055348 9.014339 7.910053 6.698283 27 C 8.711432 9.628100 9.391611 8.171419 7.077096 28 C 10.088314 11.009979 10.756324 9.517839 8.443343 29 C 10.818268 11.837001 11.712190 10.533780 9.381836 30 C 10.271399 11.383836 11.419649 10.339535 9.106167 31 C 8.914035 10.045525 10.136033 9.105264 7.844608 32 H 8.885845 9.449526 9.194989 8.331385 7.694780 33 H 8.971405 10.023967 10.224405 9.401920 8.275154 34 H 5.160358 6.037541 5.860440 4.727892 3.549551 35 H 6.797834 8.060862 8.379135 7.515101 6.143212 36 H 2.914576 4.237208 5.264654 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296124 9.100733 8.731254 7.454495 6.457839 42 H 11.893305 12.903493 12.753139 11.555278 10.422614 43 H 10.977780 12.140546 12.261849 11.232134 9.968857 44 H 6.694166 7.868487 8.214049 7.466072 6.219098 45 H 5.285898 6.338313 6.570770 5.815818 4.650886 46 H 6.373842 7.347606 7.216197 6.058010 4.837754 47 H 6.757773 7.899563 8.039803 7.069651 5.768729 48 H 7.786297 8.873259 8.855654 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174331 5.768835 6.330430 6.324706 33 H 3.350744 4.241767 4.665102 4.385980 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105927 37 H 8.310946 9.147190 10.505882 11.120037 10.450256 38 H 10.030596 10.650342 12.032909 12.827355 12.325748 39 H 8.136472 8.216083 9.514980 10.625625 10.571181 40 H 5.880820 6.139323 7.486913 8.480703 8.301502 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615942 4.721678 5.487563 5.324596 47 H 3.997809 4.616199 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771058 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335160 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756718 9.312487 8.044125 5.277443 5.197338 37 H 9.075192 9.309858 9.029050 5.700681 6.818909 38 H 10.973187 10.250842 10.820520 7.063426 8.932390 39 H 9.408816 8.362847 9.784337 4.992121 8.045133 40 H 7.096834 7.194215 7.758525 2.737930 5.590521 41 H 3.357738 5.078015 4.935920 3.150638 4.414765 42 H 3.376615 7.020087 5.159060 6.903256 5.942123 43 H 2.128750 7.008746 3.760241 6.533407 4.522531 44 H 2.962870 5.150191 2.558232 3.528479 2.456105 45 H 4.131931 4.666073 3.717799 2.380894 3.252346 46 H 4.351813 7.433068 6.367165 2.574656 3.053682 47 H 4.501207 8.585471 6.689743 3.864960 2.512795 48 H 3.200026 7.614897 5.754165 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278094 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843705 10.146967 7.394861 5.468605 42 H 10.990618 12.198419 13.898527 11.608683 9.502196 43 H 9.597987 11.071251 13.048324 11.517938 9.210486 44 H 5.527615 6.688044 8.668027 8.014674 5.811886 45 H 4.821177 5.458722 7.180126 6.351078 4.310303 46 H 5.805915 6.817161 8.371360 6.278938 3.955919 47 H 5.431186 6.953925 8.829541 7.477578 5.104199 48 H 6.719101 8.079157 9.864359 7.988282 5.618661 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439960 6.187647 4.649093 4.322117 47 H 4.729274 6.819611 6.074926 4.773346 4.901181 48 H 3.322473 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674444421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276158205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000041 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3331 2864. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000192 0.000001446 -0.000000148 2 9 0.000001353 0.000001681 0.000000613 3 9 0.000000400 0.000000334 0.000000155 4 8 -0.000000135 -0.000000201 -0.000000032 5 7 0.000001613 -0.000000081 0.000000549 6 7 0.000001483 -0.000001126 0.000000693 7 7 0.000002155 -0.000000692 0.000001053 8 7 -0.000000665 0.000000160 -0.000000192 9 7 -0.000002349 -0.000003363 -0.000001072 10 6 0.000001914 -0.000001419 0.000001007 11 6 0.000001996 0.000000077 0.000000996 12 6 0.000000877 0.000000082 0.000000415 13 6 0.000000428 0.000000462 0.000000130 14 6 -0.000000166 0.000001101 -0.000000039 15 6 -0.000000734 0.000001345 -0.000000341 16 6 -0.000000409 0.000000817 -0.000000282 17 6 -0.000000551 0.000000617 -0.000000330 18 6 -0.000000774 0.000000023 -0.000000275 19 6 -0.000002192 -0.000002784 -0.000001050 20 6 -0.000001150 -0.000000645 -0.000000531 21 6 -0.000001182 -0.000000867 -0.000000638 22 6 -0.000001429 -0.000001573 -0.000000699 23 6 -0.000001824 -0.000002024 -0.000000886 24 6 -0.000001763 -0.000001903 -0.000000797 25 6 -0.000001448 -0.000001186 -0.000000598 26 6 0.000000605 0.000000759 0.000000262 27 6 0.000000393 0.000000403 0.000000112 28 6 0.000000588 0.000000628 0.000000411 29 6 0.000001097 0.000001310 0.000000459 30 6 0.000001310 0.000001656 0.000000580 31 6 0.000001000 0.000001357 0.000000583 32 1 0.000002025 -0.000001839 0.000000944 33 1 0.000002322 0.000000502 0.000001101 34 1 -0.000000343 -0.000000311 -0.000000147 35 1 0.000000238 0.000001636 0.000000096 36 1 -0.000000681 0.000000746 -0.000000315 37 1 -0.000000944 -0.000000469 -0.000000447 38 1 -0.000001526 -0.000001701 -0.000000720 39 1 -0.000002002 -0.000002259 -0.000000906 40 1 -0.000001401 -0.000001038 -0.000000665 41 1 -0.000000033 -0.000000059 -0.000000033 42 1 0.000001257 0.000001496 0.000000577 43 1 0.000001692 0.000002115 0.000000797 44 1 0.000001188 0.000000715 0.000000558 45 1 0.000000751 -0.000000091 0.000000369 46 1 -0.000001106 0.000000818 -0.000000526 47 1 -0.000001084 0.000001776 -0.000000509 48 1 -0.000000605 0.000001569 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001114 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 0.000000041 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 2.14D-11 DEPred=-1.40D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.81667524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.429711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092285 6.695088 2 9 0 -1.721945 11.017705 3.033577 3 9 0 2.311686 9.208294 -0.085586 4 8 0 1.182237 8.320709 4.471586 5 7 0 1.081375 11.279529 4.988730 6 7 0 2.355796 11.068387 5.374945 7 7 0 2.181670 13.006240 4.224092 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565055 4.010549 12.040692 10 6 0 2.971510 12.130628 4.894050 11 6 0 0.999553 12.431915 4.301589 12 6 0 0.044969 10.310210 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252578 8.310132 4.388826 15 6 0 -1.247075 7.079944 3.480813 16 6 0 -1.420927 7.886508 5.817131 17 6 0 -2.169441 7.369963 8.065333 18 6 0 -0.874235 7.027263 7.792962 19 6 0 2.814060 4.523581 11.322376 20 6 0 0.071304 6.388393 8.713536 21 6 0 -0.192537 6.308648 10.084393 22 6 0 0.700510 5.696749 10.942115 23 6 0 1.887080 5.154651 10.438776 24 6 0 2.164359 5.234331 9.071828 25 6 0 1.261855 5.845904 8.221753 26 6 0 0.183832 9.635115 2.804465 27 6 0 1.217021 9.191711 1.985633 28 6 0 1.306614 9.651821 0.684948 29 6 0 0.400639 10.547868 0.149016 30 6 0 -0.631534 11.001412 0.958253 31 6 0 -0.717788 10.539231 2.255864 32 1 0 4.028134 12.282167 5.038537 33 1 0 0.071149 12.800433 3.897935 34 1 0 1.026359 7.880747 5.322886 35 1 0 -2.084112 8.960738 4.117919 36 1 0 -2.727432 7.222456 8.973519 37 1 0 -1.096369 6.741508 10.489474 38 1 0 0.491467 5.641226 12.000473 39 1 0 3.081862 4.815611 8.684643 40 1 0 1.469372 5.902911 7.163657 41 1 0 1.944194 8.496028 2.372370 42 1 0 0.507751 10.883020 -0.871658 43 1 0 -1.364381 11.708320 0.598538 44 1 0 -0.909881 10.827883 5.198378 45 1 0 0.190831 9.913822 6.237838 46 1 0 -0.389453 6.452565 3.715208 47 1 0 -2.156664 6.498614 3.621117 48 1 0 -1.184042 7.378476 2.435935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778208 0.000000 5 N 5.378410 3.427795 5.617149 3.005366 0.000000 6 N 6.183120 4.702398 5.768821 3.121384 1.348293 7 N 7.488892 4.539802 5.745835 4.797324 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329649 12.576991 13.252701 9.030319 10.427699 10 C 7.350856 5.169959 5.811384 4.230302 2.075077 11 C 6.306614 3.318794 5.600065 4.118772 1.344191 12 C 3.965632 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753792 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230958 9.481426 5.005265 5.942894 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465303 12.342629 8.000897 9.421258 20 C 3.976221 7.543753 9.507665 4.791884 6.230380 21 C 4.690739 8.615586 10.867729 6.118986 7.231756 22 C 6.061743 9.834930 11.684906 6.998927 8.170391 23 C 6.750405 10.111253 11.286031 6.791766 8.238100 24 C 6.282664 9.220154 9.983602 5.626057 7.374887 25 C 4.970312 7.909978 9.023286 4.493857 6.325290 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820815 2.344404 3.601030 4.776970 4.388183 31 C 5.519009 1.357241 4.053578 3.666246 3.354636 32 H 8.264886 6.219496 6.217035 4.910571 3.113061 33 H 6.230790 2.672156 5.813081 4.650969 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087181 3.347200 4.019379 36 H 2.444970 7.120240 10.554792 6.062926 6.844369 37 H 4.413350 8.617865 11.381201 6.625775 7.456164 38 H 6.757349 10.686952 12.732242 8.021280 9.016817 39 H 7.105368 9.668354 9.838991 5.800357 7.709991 40 H 4.910260 7.307747 8.011651 3.629798 5.812819 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901729 43 H 7.252860 2.556211 4.497958 5.741225 5.043745 44 H 3.699607 2.319880 6.397018 3.345311 2.052568 45 H 3.617290 3.891602 6.706824 2.576925 2.053898 46 H 4.227866 4.804233 5.416292 2.555832 5.204303 47 H 3.541569 4.577813 6.406884 3.897638 5.934004 48 H 4.647248 3.726996 4.682564 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676386 0.000000 9 N 9.783024 11.997310 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833395 0.000000 11 C 2.202430 1.316532 5.757192 11.721557 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210061 4.413991 2.959539 9.974461 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288309 6.730758 16 C 4.958178 6.459732 1.300751 8.866554 6.177227 17 C 6.433840 8.090421 2.300817 7.744261 7.690926 18 C 5.710569 7.604180 1.376174 6.844784 7.016964 19 C 8.855305 11.078856 6.466605 1.158954 9.960688 20 C 6.186068 8.270711 2.455428 5.378699 7.481506 21 C 7.164357 9.210740 3.726573 4.819529 8.417024 22 C 7.911249 10.037646 4.865502 3.500823 9.117638 23 C 7.799638 10.017811 5.071412 2.586639 8.976872 24 C 6.909400 9.159881 4.230099 3.503390 8.103347 25 C 6.047756 8.252137 2.851320 4.822609 7.313978 26 C 3.657740 4.167874 4.416633 11.330326 4.285452 27 C 4.038089 4.526795 5.178832 11.552571 4.491587 28 C 5.010341 4.954128 6.520976 12.879341 5.160708 29 C 5.603920 5.081526 7.184861 13.934203 5.624043 30 C 5.332523 4.753857 6.661157 13.758778 5.454132 31 C 4.410850 4.285663 5.338138 12.518358 4.806609 32 H 2.093596 2.144069 6.857742 10.847316 1.077169 33 H 3.225082 2.145468 6.092304 12.480942 3.138945 34 H 3.454152 5.367753 1.993142 8.157961 4.693506 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319845 8.950334 3.339854 7.701902 8.556293 37 H 7.536426 9.447085 4.069757 5.620791 8.769208 38 H 8.765125 10.843077 5.823335 3.479608 9.938017 39 H 7.111855 9.369806 4.865103 3.484919 8.239553 40 H 5.537813 7.720472 2.495071 5.635459 6.796468 41 H 3.975161 4.881319 4.934008 10.780684 4.541427 42 H 6.516877 5.768599 8.253556 14.943451 6.392967 43 H 6.087963 5.234855 7.413551 14.645063 6.117983 44 H 3.279278 3.905401 3.766902 10.645109 4.105479 45 H 2.600900 4.193049 2.688217 8.939078 3.801601 46 H 5.621115 7.058349 2.928423 9.534949 6.702696 47 H 6.657405 7.844356 3.442938 10.479397 7.722571 48 H 5.897769 6.796856 4.135519 11.231572 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059153 4.642815 4.775070 3.904006 4.685370 18 C 6.701569 4.261748 4.243117 3.657464 4.328558 19 C 10.729661 8.843138 8.893758 8.885360 9.193362 20 C 7.539965 5.241850 5.256237 4.914149 5.440382 21 C 8.506250 6.291197 6.504407 6.129365 6.731583 22 C 9.463005 7.367322 7.566657 7.320514 7.834369 23 C 9.560928 7.552856 7.595341 7.511086 7.870383 24 C 8.713045 6.706160 6.560962 6.562509 6.804676 25 C 7.668900 5.507051 5.307308 5.204433 5.504006 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988717 3.631445 2.524608 3.556886 3.573079 28 C 4.572013 4.768036 3.792937 4.697691 4.577417 29 C 4.599152 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131200 3.707738 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707019 5.885210 34 H 4.664429 2.621646 1.920090 2.500078 3.033647 35 H 4.646697 2.757425 2.158268 1.090012 2.154976 36 H 7.928165 5.584984 5.825536 4.937372 5.690481 37 H 8.663921 6.452975 6.799767 6.301022 7.018445 38 H 10.278347 8.231739 8.528919 8.252389 8.813458 39 H 9.030795 7.163020 6.898073 7.032289 7.137699 40 H 7.144231 5.017010 4.583699 4.572024 4.725232 41 H 4.483908 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166506 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276219 6.743218 27 C 4.831429 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521386 8.909123 8.511749 12.921323 9.526841 30 C 5.825330 8.127925 7.909868 12.698403 9.050875 31 C 4.495995 6.775064 6.558800 11.439564 7.717102 32 H 7.044167 8.467654 7.696369 10.057647 7.993666 33 H 5.482359 7.202600 7.028120 11.452167 8.018994 34 H 2.496702 4.242057 3.231403 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830544 6.939757 42 H 7.578838 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673089 8.597225 13.567628 9.808976 44 H 3.048887 4.665097 4.601940 9.545433 5.747011 45 H 2.623883 3.921969 3.447463 7.860569 4.309526 46 H 2.745581 4.788900 4.146489 8.476584 5.019930 47 H 2.700007 4.528848 4.396405 9.376472 5.559561 48 H 3.427346 5.714999 5.377460 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910071 6.698303 27 C 8.711419 9.628090 9.391617 8.171442 7.077120 28 C 10.088302 11.009970 10.756331 9.517862 8.443366 29 C 10.818251 11.836988 11.712193 10.533801 9.381857 30 C 10.271377 11.383817 11.419648 10.339552 9.106185 31 C 8.914011 10.045505 10.136030 9.105279 7.844625 32 H 8.885812 9.449500 9.195009 8.331452 7.694845 33 H 8.971346 10.023916 10.224392 9.401946 8.275182 34 H 5.160344 6.037530 5.860442 4.727910 3.549574 35 H 6.797826 8.060855 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100728 8.731264 7.454521 6.457865 42 H 11.893289 12.903480 12.753144 11.555300 10.422635 43 H 10.977755 12.140525 12.261846 11.232149 9.968873 44 H 6.694118 7.868444 8.214032 7.466082 6.219111 45 H 5.285852 6.338272 6.570757 5.815836 4.650910 46 H 6.373854 7.347617 7.216201 6.058006 4.837748 47 H 6.757796 7.899585 8.039812 7.069646 5.768721 48 H 7.786304 8.873266 8.855657 7.735905 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174612 5.174311 5.768806 6.330397 6.324678 33 H 3.350762 4.241791 4.665127 4.386002 3.517381 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310910 9.147162 10.505854 11.120003 10.450216 38 H 10.030571 10.650324 12.032890 12.827331 12.325719 39 H 8.136504 8.216120 9.515018 10.625661 10.571213 40 H 5.880859 6.139366 7.486954 8.480743 8.301539 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042318 3.799660 4.217375 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771037 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335167 5.210203 0.000000 35 H 2.797451 7.017049 4.408719 3.506188 0.000000 36 H 7.756710 9.312487 8.044092 5.277443 5.197338 37 H 9.075150 9.309787 9.028955 5.700655 6.818894 38 H 10.973157 10.250788 10.820444 7.063408 8.932380 39 H 9.408846 8.362953 9.784392 4.992150 8.045143 40 H 7.096870 7.194324 7.758593 2.737979 5.590533 41 H 3.357738 5.078001 4.935944 3.150641 4.414765 42 H 3.376615 7.020050 5.159081 6.903258 5.942121 43 H 2.128750 7.008716 3.760250 6.533407 4.522528 44 H 2.962872 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351819 7.433070 6.367179 2.574656 3.053682 47 H 4.501208 8.585469 6.689746 3.864963 2.512794 48 H 3.200030 7.614886 5.754178 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843683 10.146954 7.394900 5.468650 42 H 10.990616 12.198386 13.898504 11.608720 9.502235 43 H 9.597977 11.071208 13.048292 11.517969 9.210521 44 H 5.527592 6.687969 8.667969 8.014703 5.811928 45 H 4.821167 5.458650 7.180071 6.351115 4.310360 46 H 5.805920 6.817177 8.371375 6.278928 3.955900 47 H 5.431199 6.953959 8.829570 7.477562 5.104172 48 H 6.719107 8.079165 9.864369 7.988277 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182250 6.118874 1.768489 0.000000 46 H 3.380069 6.439972 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074927 4.773342 4.901185 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678276072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279989795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000042 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 1385. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000279 0.000001368 -0.000000065 2 9 0.000001292 0.000001712 0.000000630 3 9 0.000000346 0.000000337 0.000000191 4 8 -0.000000082 -0.000000205 -0.000000070 5 7 0.000001311 -0.000000511 0.000000856 6 7 0.000001171 -0.000000957 0.000000560 7 7 0.000002657 -0.000000633 0.000001210 8 7 -0.000000618 0.000000186 -0.000000440 9 7 -0.000002465 -0.000003340 -0.000001184 10 6 0.000001912 -0.000001071 0.000000789 11 6 0.000002147 -0.000000247 0.000000957 12 6 0.000001023 0.000000351 0.000000480 13 6 0.000000229 0.000000440 0.000000181 14 6 -0.000000064 0.000001109 -0.000000074 15 6 -0.000000785 0.000001328 -0.000000382 16 6 -0.000000218 0.000000852 -0.000000016 17 6 -0.000000714 0.000000744 -0.000000245 18 6 -0.000000815 0.000000106 -0.000000511 19 6 -0.000002066 -0.000002769 -0.000000942 20 6 -0.000001113 -0.000000711 -0.000000524 21 6 -0.000001187 -0.000000887 -0.000000449 22 6 -0.000001571 -0.000001562 -0.000000718 23 6 -0.000001755 -0.000002114 -0.000000774 24 6 -0.000001729 -0.000001840 -0.000000821 25 6 -0.000001391 -0.000001171 -0.000000757 26 6 0.000000563 0.000000730 0.000000305 27 6 0.000000326 0.000000395 0.000000225 28 6 0.000000613 0.000000735 0.000000153 29 6 0.000001064 0.000001272 0.000000550 30 6 0.000001335 0.000001612 0.000000652 31 6 0.000001159 0.000001352 0.000000419 32 1 0.000001954 -0.000001864 0.000000941 33 1 0.000002203 0.000000561 0.000001022 34 1 -0.000000340 -0.000000352 -0.000000177 35 1 0.000000229 0.000001600 0.000000113 36 1 -0.000000709 0.000000745 -0.000000342 37 1 -0.000000962 -0.000000527 -0.000000450 38 1 -0.000001552 -0.000001732 -0.000000723 39 1 -0.000001936 -0.000002259 -0.000000941 40 1 -0.000001383 -0.000001011 -0.000000640 41 1 0.000000016 -0.000000108 0.000000024 42 1 0.000001261 0.000001480 0.000000604 43 1 0.000001697 0.000002113 0.000000789 44 1 0.000001253 0.000000736 0.000000589 45 1 0.000000718 -0.000000144 0.000000322 46 1 -0.000001085 0.000000822 -0.000000511 47 1 -0.000001057 0.000001781 -0.000000509 48 1 -0.000000602 0.000001549 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001114 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 0.000000049 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= -5.00D-11 DEPred=-1.43D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.05398306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-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 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 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-0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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 0.000039 0.000004 NO Predicted change in Energy=-2.085623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092292 6.695097 2 9 0 -1.721944 11.017713 3.033569 3 9 0 2.311672 9.208262 -0.085588 4 8 0 1.182231 8.320718 4.471592 5 7 0 1.081385 11.279533 4.988726 6 7 0 2.355799 11.068389 5.374963 7 7 0 2.181703 13.006225 4.224076 8 7 0 -0.474764 7.323561 6.509814 9 7 0 3.565064 4.010544 12.040680 10 6 0 2.971527 12.130618 4.894060 11 6 0 0.999582 12.431908 4.301565 12 6 0 0.044969 10.310225 5.235652 13 6 0 0.064273 9.133276 4.230945 14 6 0 -1.252584 8.310146 4.388835 15 6 0 -1.247087 7.079955 3.480825 16 6 0 -1.420930 7.886524 5.817141 17 6 0 -2.169444 7.369966 8.065340 18 6 0 -0.874237 7.027269 7.792968 19 6 0 2.814067 4.523578 11.322367 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192567 6.308582 10.084387 22 6 0 0.700482 5.696682 10.942105 23 6 0 1.887085 5.154649 10.438772 24 6 0 2.164393 5.234397 9.071834 25 6 0 1.261886 5.845970 8.221762 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217012 9.191701 1.985634 28 6 0 1.306604 9.651801 0.684944 29 6 0 0.400631 10.547846 0.149008 30 6 0 -0.631538 11.001401 0.958244 31 6 0 -0.717791 10.539231 2.255858 32 1 0 4.028150 12.282152 5.038560 33 1 0 0.071186 12.800426 3.897891 34 1 0 1.026351 7.880757 5.322892 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727437 7.222458 8.973524 37 1 0 -1.096427 6.741387 10.489465 38 1 0 0.491414 5.641106 12.000455 39 1 0 3.081921 4.815728 8.684653 40 1 0 1.469427 5.903029 7.163674 41 1 0 1.944183 8.496018 2.372374 42 1 0 0.507742 10.882990 -0.871669 43 1 0 -1.364383 11.708309 0.598525 44 1 0 -0.909876 10.827906 5.198368 45 1 0 0.190824 9.913841 6.237837 46 1 0 -0.389463 6.452577 3.715216 47 1 0 -2.156674 6.498625 3.621137 48 1 0 -1.184060 7.378484 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378423 3.427804 5.617155 3.005359 0.000000 6 N 6.183121 4.702413 5.768851 3.121384 1.348293 7 N 7.488911 4.539818 5.745835 4.797310 2.185601 8 N 2.551584 5.223648 7.403759 2.809681 4.514978 9 N 9.329652 12.577000 13.252685 9.030315 10.427700 10 C 7.350864 5.169977 5.811409 4.230295 2.075077 11 C 6.306638 3.318804 5.600052 4.118756 1.344191 12 C 3.965645 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790595 2.436244 3.824204 15 C 3.753785 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230974 9.481422 5.005266 5.942908 18 C 2.538949 6.268503 8.773734 4.115048 5.456188 19 C 8.173508 11.465311 12.342614 8.000893 9.421259 20 C 3.976222 7.543764 9.507657 4.791884 6.230387 21 C 4.690740 8.615622 10.867739 6.119006 7.231809 22 C 6.061744 9.834961 11.684911 6.998942 8.170437 23 C 6.750408 10.111263 11.286018 6.791763 8.238104 24 C 6.282666 9.220141 9.983570 5.626033 7.374846 25 C 4.970314 7.909963 9.023255 4.493829 6.325244 26 C 5.199213 2.365593 3.614185 2.346010 2.877624 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820823 2.344404 3.601030 4.776969 4.388194 31 C 5.519019 1.357241 4.053578 3.666246 3.354646 32 H 8.264889 6.219516 6.217072 4.910567 3.113062 33 H 6.230823 2.672158 5.813048 4.650950 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444969 7.120256 10.554788 6.062926 6.844384 37 H 4.413352 8.617924 11.381228 6.625811 7.456257 38 H 6.757349 10.686997 12.732258 8.021305 9.016888 39 H 7.105371 9.668324 9.838942 5.800316 7.709916 40 H 4.910264 7.307709 8.011601 3.629739 5.812725 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901741 43 H 7.252870 2.556210 4.497958 5.741225 5.043758 44 H 3.699632 2.319878 6.397016 3.345311 2.052568 45 H 3.617295 3.891600 6.706828 2.576927 2.053897 46 H 4.227861 4.804229 5.416276 2.555832 5.204299 47 H 3.541557 4.577815 6.406877 3.897639 5.934004 48 H 4.647241 3.726991 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783010 11.997302 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833377 0.000000 11 C 2.202429 1.316532 5.757193 11.721560 2.080961 12 C 2.436013 3.585712 3.288430 9.918944 3.463417 13 C 3.210067 4.413988 2.959540 9.974462 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135378 10.288304 6.730760 16 C 4.958172 6.459734 1.300751 8.866554 6.177224 17 C 6.433839 8.090439 2.300817 7.744265 7.690930 18 C 5.710564 7.604188 1.376174 6.844785 7.016961 19 C 8.855291 11.078850 6.466605 1.158954 9.960671 20 C 6.186061 8.270715 2.455428 5.378700 7.481500 21 C 7.164398 9.210799 3.726578 4.819529 8.417071 22 C 7.911282 10.037696 4.865505 3.500823 9.117677 23 C 7.799626 10.017808 5.071412 2.586639 8.976858 24 C 6.909338 9.159823 4.230095 3.503390 8.103278 25 C 6.047691 8.252078 2.851314 4.822609 7.313909 26 C 3.657759 4.167875 4.416632 11.330324 4.285466 27 C 4.038112 4.526792 5.178828 11.552562 4.491604 28 C 5.010370 4.954131 6.520972 12.879330 5.160733 29 C 5.603950 5.081538 7.184858 13.934196 5.624073 30 C 5.332549 4.753872 6.661157 13.758777 5.454160 31 C 4.410871 4.285675 5.338140 12.518360 4.806631 32 H 2.093596 2.144069 6.857729 10.847287 1.077169 33 H 3.225081 2.145468 6.092311 12.480954 3.138945 34 H 3.454148 5.367742 1.993138 8.157959 4.693498 35 H 5.072980 5.879994 3.315346 10.917316 6.017472 36 H 7.319844 8.950356 3.339854 7.701909 8.556299 37 H 7.536507 9.447191 4.069768 5.620790 8.769300 38 H 8.765186 10.843160 5.823341 3.479609 9.938087 39 H 7.111756 9.369705 4.865096 3.484920 8.239441 40 H 5.537697 7.720360 2.495059 5.635458 6.796346 41 H 3.975181 4.881309 4.934001 10.780671 4.541437 42 H 6.516909 5.768612 8.253553 14.943443 6.393000 43 H 6.087989 5.234877 7.413553 14.645065 6.118013 44 H 3.279276 3.905404 3.766915 10.645128 4.105479 45 H 2.600894 4.193050 2.688220 8.939093 3.801598 46 H 5.621116 7.058338 2.928424 9.534944 6.702692 47 H 6.657407 7.844355 3.442934 10.479387 7.722573 48 H 5.897782 6.796855 4.135520 11.231569 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059177 4.642831 4.775075 3.904005 4.685363 18 C 6.701583 4.261761 4.243122 3.657464 4.328553 19 C 10.729665 8.843149 8.893759 8.885359 9.193357 20 C 7.539978 5.241864 5.256241 4.914149 5.440377 21 C 8.506313 6.291247 6.504433 6.129372 6.731571 22 C 9.463060 7.367366 7.566678 7.320519 7.834358 23 C 9.560934 7.552868 7.595343 7.511086 7.870378 24 C 8.713003 6.706137 6.560943 6.562502 6.804679 25 C 7.668854 5.507024 5.307285 5.204425 5.504011 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988703 3.631446 2.524607 3.556883 3.573073 28 C 4.572002 4.768038 3.792937 4.697689 4.577409 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682249 4.707017 5.885200 34 H 4.664418 2.621648 1.920090 2.500076 3.033647 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928193 5.585000 5.825541 4.937371 5.690473 37 H 8.664028 6.453056 6.799811 6.301037 7.018429 38 H 10.278431 8.231801 8.528950 8.252397 8.813442 39 H 9.030714 7.162973 6.898039 7.032278 7.137706 40 H 7.144136 5.016944 4.583650 4.572010 4.725248 41 H 4.483891 3.885450 2.719273 3.784175 3.663073 42 H 5.422490 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044191 4.676144 5.091803 5.453721 44 H 2.650115 1.086790 2.180973 2.666816 4.136521 45 H 3.277789 1.087552 2.157062 2.841491 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471122 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921318 9.526840 30 C 5.825332 8.127933 7.909873 12.698403 9.050879 31 C 4.495998 6.775073 6.558806 11.439567 7.717107 32 H 7.044161 8.467652 7.696360 10.057619 7.993652 33 H 5.482368 7.202634 7.028143 11.452181 8.019015 34 H 2.496698 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821540 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939749 42 H 7.578837 9.968891 9.583965 13.944740 10.595663 43 H 6.468632 8.673100 8.597232 13.567630 9.808982 44 H 3.048899 4.665124 4.601963 9.545453 5.747034 45 H 2.623881 3.921980 3.447475 7.860584 4.309542 46 H 2.745581 4.788895 4.146485 8.476579 5.019926 47 H 2.700004 4.528834 4.396395 9.376461 5.559550 48 H 3.427346 5.714992 5.377457 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055351 9.014339 7.910049 6.698279 27 C 8.711434 9.628102 9.391610 8.171415 7.077092 28 C 10.088317 11.009981 10.756323 9.517834 8.443338 29 C 10.818272 11.837004 11.712189 10.533776 9.381831 30 C 10.271403 11.383840 11.419649 10.339531 9.106164 31 C 8.914040 10.045529 10.136033 9.105261 7.844605 32 H 8.885851 9.449531 9.194984 8.331371 7.694766 33 H 8.971417 10.023978 10.224407 9.401914 8.275148 34 H 5.160361 6.037543 5.860440 4.727888 3.549547 35 H 6.797836 8.060863 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731253 7.454490 6.457834 42 H 11.893309 12.903495 12.753139 11.555273 10.422609 43 H 10.977785 12.140551 12.261849 11.232130 9.968853 44 H 6.694176 7.868496 8.214053 7.466071 6.219095 45 H 5.285908 6.338321 6.570773 5.815815 4.650881 46 H 6.373840 7.347604 7.216196 6.058011 4.837756 47 H 6.757768 7.899559 8.039801 7.069653 5.768731 48 H 7.786296 8.873258 8.855654 7.735907 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174631 5.174335 5.768841 6.330437 6.324713 33 H 3.350740 4.241761 4.665096 4.385975 3.517362 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874415 4.944207 4.032103 36 H 7.235584 8.262397 9.532877 9.935548 9.105928 37 H 8.310953 9.147195 10.505888 11.120044 10.450264 38 H 10.030602 10.650346 12.032913 12.827360 12.325754 39 H 8.136465 8.216075 9.514972 10.625617 10.571174 40 H 5.880811 6.139314 7.486904 8.480695 8.301495 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252790 45 H 3.444675 4.433485 5.669943 6.125343 5.452814 46 H 3.359566 3.615940 4.721676 5.487561 5.324594 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799655 4.217367 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771063 0.000000 33 H 2.903749 4.150578 0.000000 34 H 4.417716 5.335158 5.210192 0.000000 35 H 2.797454 7.017055 4.408723 3.506185 0.000000 36 H 7.756719 9.312486 8.044132 5.277442 5.197338 37 H 9.075200 9.309873 9.029070 5.700686 6.818913 38 H 10.973194 10.250853 10.820536 7.063430 8.932391 39 H 9.408810 8.362824 9.784325 4.992115 8.045131 40 H 7.096826 7.194191 7.758511 2.737919 5.590519 41 H 3.357738 5.078018 4.935914 3.150637 4.414765 42 H 3.376615 7.020095 5.159055 6.903256 5.942123 43 H 2.128750 7.008753 3.760239 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528480 2.456105 45 H 4.131931 4.666072 3.717800 2.380895 3.252344 46 H 4.351811 7.433067 6.367162 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200025 7.614900 5.754162 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843709 10.146970 7.394852 5.468595 42 H 10.990619 12.198426 13.898532 11.608676 9.502188 43 H 9.597989 11.071260 13.048331 11.517932 9.210479 44 H 5.527620 6.688060 8.668039 8.014668 5.811878 45 H 4.821179 5.458737 7.180138 6.351071 4.310291 46 H 5.805914 6.817159 8.371357 6.278940 3.955924 47 H 5.431183 6.953918 8.829535 7.477581 5.104205 48 H 6.719099 8.079155 9.864357 7.988283 5.618663 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187645 4.649094 4.322117 47 H 4.729273 6.819610 6.074925 4.773347 4.901181 48 H 3.322474 5.107257 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673729673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275443468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000051 -0.000006 0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1358 825. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2685 2546. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000176 0.000001452 -0.000000167 2 9 0.000001364 0.000001679 0.000000606 3 9 0.000000409 0.000000333 0.000000148 4 8 -0.000000139 -0.000000198 -0.000000022 5 7 0.000001659 -0.000000026 0.000000484 6 7 0.000001530 -0.000001145 0.000000736 7 7 0.000002083 -0.000000718 0.000001010 8 7 -0.000000675 0.000000155 -0.000000147 9 7 -0.000002324 -0.000003373 -0.000001048 10 6 0.000001913 -0.000001464 0.000001035 11 6 0.000001965 0.000000144 0.000001029 12 6 0.000000861 0.000000043 0.000000402 13 6 0.000000445 0.000000473 0.000000115 14 6 -0.000000175 0.000001104 -0.000000032 15 6 -0.000000735 0.000001340 -0.000000337 16 6 -0.000000458 0.000000816 -0.000000329 17 6 -0.000000509 0.000000598 -0.000000344 18 6 -0.000000772 0.000000004 -0.000000227 19 6 -0.000002227 -0.000002771 -0.000001083 20 6 -0.000001159 -0.000000630 -0.000000537 21 6 -0.000001174 -0.000000867 -0.000000662 22 6 -0.000001404 -0.000001576 -0.000000702 23 6 -0.000001833 -0.000002012 -0.000000902 24 6 -0.000001774 -0.000001910 -0.000000788 25 6 -0.000001450 -0.000001194 -0.000000567 26 6 0.000000614 0.000000767 0.000000247 27 6 0.000000398 0.000000406 0.000000101 28 6 0.000000581 0.000000617 0.000000443 29 6 0.000001098 0.000001315 0.000000452 30 6 0.000001307 0.000001660 0.000000578 31 6 0.000000982 0.000001357 0.000000595 32 1 0.000002035 -0.000001837 0.000000946 33 1 0.000002341 0.000000496 0.000001115 34 1 -0.000000339 -0.000000310 -0.000000139 35 1 0.000000241 0.000001636 0.000000097 36 1 -0.000000675 0.000000746 -0.000000312 37 1 -0.000000943 -0.000000462 -0.000000446 38 1 -0.000001523 -0.000001696 -0.000000721 39 1 -0.000002013 -0.000002259 -0.000000901 40 1 -0.000001403 -0.000001043 -0.000000668 41 1 -0.000000039 -0.000000053 -0.000000040 42 1 0.000001257 0.000001499 0.000000573 43 1 0.000001692 0.000002115 0.000000797 44 1 0.000001187 0.000000710 0.000000555 45 1 0.000000757 -0.000000083 0.000000373 46 1 -0.000001108 0.000000816 -0.000000527 47 1 -0.000001087 0.000001775 -0.000000510 48 1 -0.000000604 0.000001572 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001115 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 0.000000055 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.86D-11 DEPred=-2.09D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.08366426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-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 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 0.00000 0.00000 -0.00001 -0.00001 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00002 0.00002 -1.37706 D15 2.76819 0.00000 0.00000 0.00002 0.00002 2.76821 D16 0.71941 0.00000 0.00000 0.00002 0.00002 0.71943 D17 1.67888 0.00000 0.00000 0.00002 0.00002 1.67889 D18 -0.45904 0.00000 0.00000 0.00002 0.00002 -0.45903 D19 -2.50782 0.00000 0.00000 0.00002 0.00002 -2.50780 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 0.00000 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0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.550628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092284 6.695087 2 9 0 -1.721945 11.017704 3.033578 3 9 0 2.311687 9.208297 -0.085586 4 8 0 1.182237 8.320708 4.471585 5 7 0 1.081374 11.279528 4.988730 6 7 0 2.355796 11.068386 5.374944 7 7 0 2.181667 13.006241 4.224094 8 7 0 -0.474762 7.323544 6.509804 9 7 0 3.565055 4.010551 12.040693 10 6 0 2.971509 12.130628 4.894050 11 6 0 0.999551 12.431915 4.301592 12 6 0 0.044969 10.310208 5.235656 13 6 0 0.064278 9.133265 4.230941 14 6 0 -1.252578 8.310131 4.388825 15 6 0 -1.247074 7.079943 3.480812 16 6 0 -1.420927 7.886506 5.817130 17 6 0 -2.169441 7.369962 8.065332 18 6 0 -0.874235 7.027262 7.792961 19 6 0 2.814059 4.523582 11.322377 20 6 0 0.071304 6.388392 8.713535 21 6 0 -0.192533 6.308655 10.084394 22 6 0 0.700513 5.696756 10.942117 23 6 0 1.887080 5.154651 10.438777 24 6 0 2.164356 5.234325 9.071827 25 6 0 1.261852 5.845897 8.221752 26 6 0 0.183833 9.635115 2.804465 27 6 0 1.217022 9.191712 1.985633 28 6 0 1.306615 9.651824 0.684948 29 6 0 0.400639 10.547870 0.149017 30 6 0 -0.631533 11.001414 0.958254 31 6 0 -0.717788 10.539232 2.255865 32 1 0 4.028133 12.282167 5.038535 33 1 0 0.071146 12.800433 3.897940 34 1 0 1.026359 7.880746 5.322885 35 1 0 -2.084112 8.960736 4.117918 36 1 0 -2.727432 7.222455 8.973518 37 1 0 -1.096363 6.741521 10.489474 38 1 0 0.491472 5.641239 12.000475 39 1 0 3.081856 4.815600 8.684643 40 1 0 1.469366 5.902900 7.163655 41 1 0 1.944195 8.496029 2.372369 42 1 0 0.507752 10.883023 -0.871657 43 1 0 -1.364381 11.708321 0.598540 44 1 0 -0.909881 10.827881 5.198379 45 1 0 0.190832 9.913820 6.237839 46 1 0 -0.389453 6.452564 3.715206 47 1 0 -2.156663 6.498612 3.621115 48 1 0 -1.184041 7.378476 2.435933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378409 3.427794 5.617148 3.005367 0.000000 6 N 6.183120 4.702397 5.768818 3.121384 1.348293 7 N 7.488891 4.539801 5.745835 4.797326 2.185601 8 N 2.551585 5.223642 7.403767 2.809683 4.514979 9 N 9.329649 12.576990 13.252703 9.030319 10.427698 10 C 7.350856 5.169958 5.811381 4.230303 2.075077 11 C 6.306612 3.318794 5.600067 4.118774 1.344191 12 C 3.965632 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753792 3.991426 5.469357 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230957 9.481426 5.005265 5.942893 18 C 2.538949 6.268490 8.773740 4.115048 5.456179 19 C 8.173506 11.465301 12.342631 8.000897 9.421257 20 C 3.976221 7.543752 9.507666 4.791885 6.230379 21 C 4.690739 8.615582 10.867729 6.118984 7.231750 22 C 6.061743 9.834926 11.684906 6.998925 8.170386 23 C 6.750405 10.111252 11.286033 6.791767 8.238099 24 C 6.282664 9.220156 9.983606 5.626060 7.374891 25 C 4.970312 7.909979 9.023289 4.493860 6.325294 26 C 5.199207 2.365593 3.614185 2.346011 2.877618 27 C 6.351656 3.615239 2.342758 2.634353 3.660050 28 C 7.500375 4.068644 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941817 30 C 6.820814 2.344404 3.601030 4.776970 4.388182 31 C 5.519009 1.357241 4.053578 3.666246 3.354636 32 H 8.264886 6.219494 6.217031 4.910572 3.113061 33 H 6.230787 2.672156 5.813084 4.650971 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019379 36 H 2.444970 7.120239 10.554792 6.062926 6.844368 37 H 4.413350 8.617859 11.381199 6.625771 7.456154 38 H 6.757349 10.686947 12.732241 8.021278 9.016809 39 H 7.105368 9.668357 9.838997 5.800361 7.709998 40 H 4.910260 7.307751 8.011657 3.629804 5.812828 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901728 43 H 7.252859 2.556210 4.497958 5.741225 5.043744 44 H 3.699605 2.319881 6.397018 3.345311 2.052568 45 H 3.617290 3.891602 6.706824 2.576924 2.053898 46 H 4.227866 4.804233 5.416294 2.555832 5.204304 47 H 3.541570 4.577813 6.406885 3.897638 5.934004 48 H 4.647248 3.726997 4.682565 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676386 0.000000 9 N 9.783024 11.997309 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833396 0.000000 11 C 2.202430 1.316532 5.757191 11.721556 2.080961 12 C 2.436013 3.585712 3.288425 9.918932 3.463417 13 C 3.210061 4.413992 2.959539 9.974460 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886926 3.135379 10.288310 6.730758 16 C 4.958178 6.459732 1.300751 8.866554 6.177227 17 C 6.433840 8.090419 2.300817 7.744261 7.690925 18 C 5.710569 7.604179 1.376174 6.844784 7.016964 19 C 8.855305 11.078856 6.466605 1.158954 9.960689 20 C 6.186068 8.270710 2.455428 5.378699 7.481506 21 C 7.164352 9.210733 3.726572 4.819529 8.417019 22 C 7.911244 10.037640 4.865501 3.500823 9.117633 23 C 7.799639 10.017810 5.071412 2.586639 8.976872 24 C 6.909405 9.159886 4.230100 3.503390 8.103353 25 C 6.047762 8.252142 2.851321 4.822609 7.313984 26 C 3.657739 4.167874 4.416633 11.330326 4.285450 27 C 4.038086 4.526795 5.178833 11.552572 4.491585 28 C 5.010338 4.954128 6.520977 12.879342 5.160705 29 C 5.603917 5.081525 7.184861 13.934204 5.624040 30 C 5.332520 4.753855 6.661157 13.758778 5.454129 31 C 4.410848 4.285662 5.338137 12.518358 4.806607 32 H 2.093596 2.144069 6.857743 10.847318 1.077169 33 H 3.225082 2.145468 6.092303 12.480940 3.138945 34 H 3.454152 5.367754 1.993142 8.157961 4.693507 35 H 5.072976 5.879987 3.315346 10.917315 6.017465 36 H 7.319845 8.950333 3.339854 7.701901 8.556292 37 H 7.536417 9.447073 4.069756 5.620791 8.769198 38 H 8.765118 10.843068 5.823335 3.479608 9.938009 39 H 7.111864 9.369815 4.865104 3.484919 8.239564 40 H 5.537825 7.720483 2.495072 5.635459 6.796480 41 H 3.975159 4.881320 4.934009 10.780686 4.541426 42 H 6.516874 5.768598 8.253556 14.943452 6.392964 43 H 6.087961 5.234853 7.413551 14.645063 6.117980 44 H 3.279278 3.905401 3.766900 10.645107 4.105479 45 H 2.600900 4.193049 2.688216 8.939076 3.801601 46 H 5.621115 7.058350 2.928423 9.534951 6.702697 47 H 6.657405 7.844356 3.442939 10.479399 7.722571 48 H 5.897768 6.796856 4.135519 11.231573 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429405 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862134 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642814 4.775070 3.904006 4.685371 18 C 6.701567 4.261746 4.243117 3.657464 4.328558 19 C 10.729659 8.843137 8.893758 8.885360 9.193363 20 C 7.539964 5.241849 5.256237 4.914149 5.440383 21 C 8.506243 6.291192 6.504405 6.129364 6.731585 22 C 9.462999 7.367318 7.566654 7.320514 7.834371 23 C 9.560926 7.552854 7.595340 7.511086 7.870384 24 C 8.713049 6.706162 6.560963 6.562509 6.804676 25 C 7.668904 5.507054 5.307310 5.204434 5.504007 26 C 3.275496 2.526999 1.516899 2.515761 3.005636 27 C 3.988718 3.631445 2.524608 3.556886 3.573080 28 C 4.572014 4.768036 3.792937 4.697692 4.577418 29 C 4.599153 5.104595 4.333169 5.071152 5.083536 30 C 3.985559 4.385383 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682262 4.707019 5.885211 34 H 4.664429 2.621645 1.920090 2.500079 3.033648 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928162 5.584983 5.825536 4.937372 5.690482 37 H 8.663909 6.452966 6.799762 6.301021 7.018447 38 H 10.278337 8.231732 8.528915 8.252388 8.813460 39 H 9.030802 7.163024 6.898077 7.032291 7.137698 40 H 7.144241 5.017017 4.583704 4.572026 4.725231 41 H 4.483910 3.885449 2.719273 3.784179 3.663079 42 H 5.422494 6.151549 5.412470 6.114835 6.040432 43 H 4.452455 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136517 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166508 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192377 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904879 8.754096 29 C 6.521386 8.909122 8.511749 12.921324 9.526841 30 C 5.825330 8.127924 7.909868 12.698403 9.050875 31 C 4.495995 6.775063 6.558799 11.439564 7.717101 32 H 7.044168 8.467655 7.696369 10.057648 7.993666 33 H 5.482358 7.202596 7.028118 11.452165 8.018991 34 H 2.496702 4.242058 3.231403 7.103542 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690559 36 H 3.480043 1.076064 2.205936 6.596148 2.931924 37 H 4.821528 2.724500 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158584 5.872345 4.619220 2.667326 3.396753 40 H 3.755213 4.025694 2.674450 4.583196 2.142991 41 H 4.854065 7.113357 6.283601 9.830546 6.939758 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567627 9.808975 44 H 3.048885 4.665095 4.601938 9.545431 5.747008 45 H 2.623883 3.921968 3.447461 7.860567 4.309524 46 H 2.745581 4.788901 4.146490 8.476585 5.019931 47 H 2.700007 4.528850 4.396407 9.376473 5.559562 48 H 3.427346 5.715000 5.377460 10.154019 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012762 9.055330 9.014340 7.910073 6.698305 27 C 8.711417 9.628089 9.391618 8.171445 7.077123 28 C 10.088300 11.009969 10.756332 9.517865 8.443369 29 C 10.818249 11.836986 11.712194 10.533804 9.381860 30 C 10.271374 11.383815 11.419648 10.339554 9.106188 31 C 8.914008 10.045502 10.136029 9.105281 7.844627 32 H 8.885807 9.449496 9.195010 8.331459 7.694852 33 H 8.971339 10.023909 10.224389 9.401948 8.275185 34 H 5.160342 6.037528 5.860442 4.727912 3.549576 35 H 6.797825 8.060855 8.379134 7.515107 6.143219 36 H 2.914582 4.237209 5.264647 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100728 8.731265 7.454524 6.457869 42 H 11.893287 12.903479 12.753145 11.555302 10.422638 43 H 10.977752 12.140522 12.261845 11.232151 9.968875 44 H 6.694111 7.868438 8.214030 7.466083 6.219113 45 H 5.285846 6.338267 6.570755 5.815837 4.650912 46 H 6.373856 7.347619 7.216202 6.058006 4.837748 47 H 6.757800 7.899588 8.039813 7.069646 5.768721 48 H 7.786305 8.873268 8.855658 7.735906 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174610 5.174308 5.768802 6.330393 6.324674 33 H 3.350764 4.241794 4.665130 4.386004 3.517383 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262398 9.532877 9.935544 9.105919 37 H 8.310906 9.147158 10.505851 11.119999 10.450211 38 H 10.030568 10.650321 12.032888 12.827328 12.325715 39 H 8.136508 8.216124 9.515023 10.625665 10.571217 40 H 5.880864 6.139371 7.486959 8.480748 8.301543 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185989 5.164012 5.224168 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359574 3.615953 4.721691 5.487576 5.324605 47 H 3.997810 4.616204 5.527939 5.915383 5.449043 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771035 0.000000 33 H 2.903767 4.150578 0.000000 34 H 4.417716 5.335167 5.210204 0.000000 35 H 2.797451 7.017048 4.408718 3.506188 0.000000 36 H 7.756709 9.312488 8.044088 5.277444 5.197338 37 H 9.075145 9.309778 9.028943 5.700651 6.818892 38 H 10.973153 10.250781 10.820434 7.063406 8.932379 39 H 9.408849 8.362964 9.784399 4.992154 8.045144 40 H 7.096874 7.194337 7.758600 2.737985 5.590535 41 H 3.357738 5.077999 4.935947 3.150641 4.414765 42 H 3.376615 7.020046 5.159083 6.903258 5.942121 43 H 2.128750 7.008713 3.760251 6.533407 4.522528 44 H 2.962872 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717793 2.380890 3.252353 46 H 4.351820 7.433070 6.367180 2.574657 3.053682 47 H 4.501208 8.585469 6.689746 3.864964 2.512793 48 H 3.200031 7.614885 5.754180 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942074 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843681 10.146953 7.394905 5.468656 42 H 10.990615 12.198382 13.898502 11.608725 9.502240 43 H 9.597976 11.071202 13.048287 11.517972 9.210525 44 H 5.527590 6.687959 8.667961 8.014706 5.811933 45 H 4.821166 5.458641 7.180063 6.351119 4.310367 46 H 5.805921 6.817179 8.371377 6.278928 3.955899 47 H 5.431201 6.953963 8.829574 7.477561 5.104170 48 H 6.719108 8.079166 9.864370 7.988277 5.618652 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705345 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380070 6.439973 6.187655 4.649091 4.322117 47 H 4.729279 6.819616 6.074927 4.773342 4.901185 48 H 3.322473 5.107266 4.707027 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678708076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280421795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000057 0.000007 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1102 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 0.000001356 -0.000000047 2 9 0.000001282 0.000001713 0.000000637 3 9 0.000000330 0.000000341 0.000000202 4 8 -0.000000072 -0.000000207 -0.000000080 5 7 0.000001247 -0.000000559 0.000000936 6 7 0.000001131 -0.000000947 0.000000511 7 7 0.000002720 -0.000000606 0.000001265 8 7 -0.000000598 0.000000186 -0.000000485 9 7 -0.000002487 -0.000003335 -0.000001205 10 6 0.000001914 -0.000001016 0.000000754 11 6 0.000002190 -0.000000319 0.000000902 12 6 0.000001041 0.000000400 0.000000497 13 6 0.000000198 0.000000424 0.000000196 14 6 -0.000000045 0.000001111 -0.000000082 15 6 -0.000000790 0.000001327 -0.000000390 16 6 -0.000000188 0.000000865 0.000000033 17 6 -0.000000750 0.000000767 -0.000000232 18 6 -0.000000822 0.000000125 -0.000000552 19 6 -0.000002043 -0.000002767 -0.000000922 20 6 -0.000001107 -0.000000724 -0.000000524 21 6 -0.000001190 -0.000000887 -0.000000417 22 6 -0.000001598 -0.000001558 -0.000000718 23 6 -0.000001737 -0.000002133 -0.000000752 24 6 -0.000001721 -0.000001830 -0.000000828 25 6 -0.000001382 -0.000001169 -0.000000787 26 6 0.000000563 0.000000719 0.000000315 27 6 0.000000316 0.000000392 0.000000242 28 6 0.000000630 0.000000745 0.000000106 29 6 0.000001061 0.000001265 0.000000562 30 6 0.000001336 0.000001609 0.000000659 31 6 0.000001176 0.000001356 0.000000402 32 1 0.000001943 -0.000001868 0.000000942 33 1 0.000002187 0.000000568 0.000001011 34 1 -0.000000342 -0.000000356 -0.000000186 35 1 0.000000226 0.000001597 0.000000114 36 1 -0.000000715 0.000000743 -0.000000348 37 1 -0.000000964 -0.000000536 -0.000000451 38 1 -0.000001556 -0.000001737 -0.000000723 39 1 -0.000001925 -0.000002260 -0.000000947 40 1 -0.000001380 -0.000001006 -0.000000637 41 1 0.000000023 -0.000000115 0.000000034 42 1 0.000001262 0.000001478 0.000000607 43 1 0.000001697 0.000002113 0.000000788 44 1 0.000001259 0.000000742 0.000000594 45 1 0.000000710 -0.000000158 0.000000317 46 1 -0.000001082 0.000000824 -0.000000508 47 1 -0.000001052 0.000001783 -0.000000509 48 1 -0.000000601 0.000001546 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000063 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= 7.73D-12 DEPred=-2.55D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.81420275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Quartic linear search produced a step of -0.58391. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 -0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 0.00000 2.64235 R38 2.04134 0.00000 0.00000 -0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 -0.00000 0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.567217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900726 8.092291 6.695094 2 9 0 -1.721945 11.017709 3.033573 3 9 0 2.311679 9.208277 -0.085587 4 8 0 1.182234 8.320714 4.471589 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355798 11.068388 5.374955 7 7 0 2.181687 13.006232 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565060 4.010546 12.040685 10 6 0 2.971519 12.130622 4.894056 11 6 0 0.999568 12.431911 4.301576 12 6 0 0.044969 10.310218 5.235654 13 6 0 0.064275 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388831 15 6 0 -1.247081 7.079949 3.480820 16 6 0 -1.420929 7.886516 5.817137 17 6 0 -2.169442 7.369967 8.065337 18 6 0 -0.874236 7.027267 7.792966 19 6 0 2.814064 4.523579 11.322371 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192553 6.308612 10.084389 22 6 0 0.700494 5.696712 10.942110 23 6 0 1.887083 5.154650 10.438774 24 6 0 2.164377 5.234367 9.071831 25 6 0 1.261872 5.845940 8.221758 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306609 9.651810 0.684946 29 6 0 0.400635 10.547856 0.149011 30 6 0 -0.631536 11.001406 0.958248 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028142 12.282159 5.038550 33 1 0 0.071169 12.800428 3.897912 34 1 0 1.026355 7.880752 5.322889 35 1 0 -2.084115 8.960745 4.117925 36 1 0 -2.727433 7.222461 8.973523 37 1 0 -1.096400 6.741442 10.489469 38 1 0 0.491438 5.641160 12.000463 39 1 0 3.081894 4.815674 8.684649 40 1 0 1.469402 5.902975 7.163666 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507746 10.883004 -0.871664 43 1 0 -1.364382 11.708314 0.598531 44 1 0 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6.230965 9.481424 5.005265 5.942900 18 C 2.538949 6.268498 8.773737 4.115048 5.456183 19 C 8.173507 11.465307 12.342621 8.000895 9.421258 20 C 3.976222 7.543759 9.507661 4.791884 6.230384 21 C 4.690739 8.615605 10.867735 6.118997 7.231785 22 C 6.061743 9.834947 11.684909 6.998935 8.170416 23 C 6.750407 10.111258 11.286025 6.791765 8.238102 24 C 6.282665 9.220147 9.983585 5.626044 7.374864 25 C 4.970313 7.909969 9.023269 4.493842 6.325264 26 C 5.199210 2.365593 3.614185 2.346011 2.877622 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776970 4.388189 31 C 5.519013 1.357241 4.053578 3.666246 3.354642 32 H 8.264886 6.219507 6.217055 4.910569 3.113062 33 H 6.230805 2.672158 5.813063 4.650959 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839518 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120247 10.554790 6.062925 6.844375 37 H 4.413351 8.617897 11.381216 6.625794 7.456214 38 H 6.757349 10.686977 12.732251 8.021294 9.016856 39 H 7.105370 9.668338 9.838965 5.800334 7.709950 40 H 4.910262 7.307726 8.011624 3.629766 5.812767 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252864 2.556210 4.497958 5.741225 5.043752 44 H 3.699618 2.319879 6.397017 3.345311 2.052568 45 H 3.617291 3.891601 6.706826 2.576926 2.053897 46 H 4.227865 4.804231 5.416284 2.555832 5.204301 47 H 3.541564 4.577814 6.406880 3.897639 5.934005 48 H 4.647245 3.726994 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783016 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833385 0.000000 11 C 2.202429 1.316532 5.757193 11.721559 2.080961 12 C 2.436013 3.585712 3.288428 9.918940 3.463417 13 C 3.210065 4.413989 2.959540 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698783 6.886924 3.135378 10.288306 6.730760 16 C 4.958174 6.459732 1.300751 8.866554 6.177225 17 C 6.433838 8.090428 2.300817 7.744263 7.690926 18 C 5.710565 7.604184 1.376174 6.844784 7.016961 19 C 8.855297 11.078853 6.466605 1.158954 9.960679 20 C 6.186064 8.270713 2.455428 5.378699 7.481502 21 C 7.164379 9.210771 3.726576 4.819529 8.417049 22 C 7.911267 10.037673 4.865504 3.500823 9.117659 23 C 7.799632 10.017809 5.071412 2.586639 8.976864 24 C 6.909366 9.159849 4.230097 3.503390 8.103309 25 C 6.047720 8.252105 2.851317 4.822609 7.313940 26 C 3.657751 4.167875 4.416633 11.330325 4.285459 27 C 4.038102 4.526793 5.178830 11.552567 4.491596 28 C 5.010357 4.954130 6.520974 12.879335 5.160721 29 C 5.603937 5.081533 7.184860 13.934200 5.624060 30 C 5.332537 4.753865 6.661157 13.758777 5.454147 31 C 4.410862 4.285670 5.338139 12.518359 4.806621 32 H 2.093596 2.144069 6.857735 10.847300 1.077169 33 H 3.225082 2.145468 6.092308 12.480948 3.138945 34 H 3.454150 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917315 6.017469 36 H 7.319841 8.950343 3.339854 7.701906 8.556293 37 H 7.536470 9.447142 4.069763 5.620790 8.769257 38 H 8.765158 10.843122 5.823338 3.479608 9.938055 39 H 7.111801 9.369751 4.865099 3.484919 8.239492 40 H 5.537750 7.720411 2.495064 5.635458 6.796401 41 H 3.975172 4.881314 4.934005 10.780677 4.541433 42 H 6.516894 5.768606 8.253555 14.943447 6.392985 43 H 6.087978 5.234867 7.413552 14.645065 6.118000 44 H 3.279277 3.905403 3.766909 10.645119 4.105479 45 H 2.600897 4.193050 2.688219 8.939086 3.801599 46 H 5.621116 7.058343 2.928423 9.534946 6.702694 47 H 6.657406 7.844356 3.442936 10.479391 7.722572 48 H 5.897777 6.796856 4.135519 11.231570 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891592 2.505242 1.499285 2.477731 17 C 7.059164 4.642822 4.775072 3.904006 4.685367 18 C 6.701576 4.261754 4.243120 3.657464 4.328555 19 C 10.729663 8.843144 8.893759 8.885360 9.193359 20 C 7.539972 5.241858 5.256239 4.914149 5.440379 21 C 8.506284 6.291224 6.504421 6.129369 6.731577 22 C 9.463035 7.367346 7.566668 7.320517 7.834363 23 C 9.560931 7.552862 7.595342 7.511086 7.870380 24 C 8.713022 6.706148 6.560951 6.562505 6.804677 25 C 7.668874 5.507036 5.307295 5.204429 5.504009 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697691 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707736 32 H 3.120547 4.448940 5.126398 6.639662 7.570832 33 H 1.077347 2.826904 3.682255 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033647 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928177 5.584991 5.825538 4.937371 5.690478 37 H 8.663979 6.453019 6.799791 6.301031 7.018437 38 H 10.278392 8.231773 8.528936 8.252394 8.813449 39 H 9.030751 7.162994 6.898054 7.032283 7.137702 40 H 7.144179 5.016974 4.583672 4.572017 4.725241 41 H 4.483899 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114834 6.040427 43 H 4.452460 5.044189 4.676144 5.091803 5.453724 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712551 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478377 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276218 6.743219 27 C 4.831427 7.193722 6.540890 10.560144 7.378070 28 C 6.074134 8.471122 7.884685 11.904872 8.754093 29 C 6.521385 8.909124 8.511750 12.921320 9.526841 30 C 5.825331 8.127929 7.909871 12.698403 9.050877 31 C 4.495996 6.775068 6.558803 11.439566 7.717105 32 H 7.044164 8.467651 7.696363 10.057632 7.993658 33 H 5.482364 7.202616 7.028131 11.452175 8.019005 34 H 2.496700 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724495 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025700 2.674451 4.583195 2.142991 41 H 4.854062 7.113354 6.283597 9.830538 6.939753 42 H 7.578837 9.968889 9.583965 13.944743 10.595664 43 H 6.468630 8.673094 8.597228 13.567629 9.808979 44 H 3.048893 4.665110 4.601952 9.545444 5.747023 45 H 2.623881 3.921973 3.447469 7.860577 4.309534 46 H 2.745581 4.788898 4.146487 8.476581 5.019928 47 H 2.700005 4.528842 4.396400 9.376466 5.559555 48 H 3.427346 5.714996 5.377458 10.154016 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012777 9.055343 9.014340 7.910059 6.698290 27 C 8.711428 9.628097 9.391613 8.171427 7.077105 28 C 10.088310 11.009977 10.756327 9.517847 8.443351 29 C 10.818263 11.836997 11.712191 10.533787 9.381843 30 C 10.271391 11.383830 11.419648 10.339541 9.106174 31 C 8.914027 10.045518 10.136032 9.105269 7.844614 32 H 8.885833 9.449517 9.194995 8.331407 7.694802 33 H 8.971384 10.023949 10.224400 9.401928 8.275163 34 H 5.160353 6.037537 5.860441 4.727898 3.549559 35 H 6.797832 8.060860 8.379135 7.515103 6.143214 36 H 2.914577 4.237208 5.264652 5.281287 4.286550 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100732 8.731258 7.454504 6.457848 42 H 11.893300 12.903489 12.753141 11.555285 10.422621 43 H 10.977772 12.140539 12.261848 11.232139 9.968862 44 H 6.694149 7.868472 8.214043 7.466076 6.219102 45 H 5.285882 6.338299 6.570765 5.815824 4.650894 46 H 6.373846 7.347610 7.216198 6.058008 4.837752 47 H 6.757781 7.899571 8.039806 7.069649 5.768727 48 H 7.786300 8.873262 8.855655 7.735906 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174622 5.174324 5.768825 6.330419 6.324697 33 H 3.350750 4.241775 4.665111 4.385987 3.517371 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262397 9.532877 9.935546 9.105924 37 H 8.310934 9.147180 10.505873 11.120025 10.450242 38 H 10.030588 10.650336 12.032903 12.827347 12.325738 39 H 8.136483 8.216095 9.514993 10.625637 10.571192 40 H 5.880833 6.139338 7.486927 8.480717 8.301515 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359570 3.615946 4.721683 5.487568 5.324599 47 H 3.997810 4.616201 5.527936 5.915380 5.449041 48 H 2.664454 3.042317 3.799658 4.217372 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771051 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335163 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756714 9.312484 8.044111 5.277442 5.197338 37 H 9.075178 9.309833 9.029018 5.700672 6.818904 38 H 10.973177 10.250823 10.820494 7.063420 8.932386 39 H 9.408826 8.362883 9.784355 4.992131 8.045136 40 H 7.096846 7.194251 7.758548 2.737946 5.590525 41 H 3.357738 5.078011 4.935928 3.150639 4.414765 42 H 3.376615 7.020075 5.159067 6.903257 5.942122 43 H 2.128750 7.008736 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666074 3.717797 2.380893 3.252348 46 H 4.351815 7.433069 6.367170 2.574656 3.053682 47 H 4.501208 8.585471 6.689744 3.864961 2.512794 48 H 3.200027 7.614894 5.754170 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278100 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294787 4.942074 4.287950 0.000000 40 H 4.757105 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843698 10.146963 7.394875 5.468621 42 H 10.990617 12.198408 13.898520 11.608696 9.502210 43 H 9.597982 11.071236 13.048313 11.517949 9.210498 44 H 5.527605 6.688018 8.668007 8.014684 5.811900 45 H 4.821171 5.458697 7.180107 6.351091 4.310322 46 H 5.805918 6.817167 8.371365 6.278934 3.955913 47 H 5.431192 6.953937 8.829551 7.477572 5.104190 48 H 6.719104 8.079160 9.864362 7.988280 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439965 6.187650 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901182 48 H 3.322474 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676169241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277882995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= -0.000029 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000035 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3124 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000221 0.000001415 -0.000000130 2 9 0.000001334 0.000001691 0.000000614 3 9 0.000000369 0.000000339 0.000000172 4 8 -0.000000107 -0.000000205 -0.000000064 5 7 0.000001457 -0.000000202 0.000000639 6 7 0.000001424 -0.000001087 0.000000652 7 7 0.000002263 -0.000000665 0.000001107 8 7 -0.000000611 0.000000150 -0.000000227 9 7 -0.000002381 -0.000003368 -0.000001102 10 6 0.000001920 -0.000001309 0.000000935 11 6 0.000002091 -0.000000008 0.000000963 12 6 0.000000902 0.000000168 0.000000450 13 6 0.000000342 0.000000446 0.000000155 14 6 -0.000000114 0.000001098 -0.000000050 15 6 -0.000000760 0.000001335 -0.000000368 16 6 -0.000000398 0.000000877 -0.000000206 17 6 -0.000000555 0.000000651 -0.000000314 18 6 -0.000000789 0.000000039 -0.000000308 19 6 -0.000002104 -0.000002797 -0.000000968 20 6 -0.000001157 -0.000000658 -0.000000570 21 6 -0.000001172 -0.000000847 -0.000000610 22 6 -0.000001536 -0.000001541 -0.000000687 23 6 -0.000001806 -0.000002052 -0.000000881 24 6 -0.000001755 -0.000001869 -0.000000867 25 6 -0.000001461 -0.000001192 -0.000000628 26 6 0.000000618 0.000000730 0.000000260 27 6 0.000000363 0.000000402 0.000000158 28 6 0.000000609 0.000000659 0.000000321 29 6 0.000001090 0.000001290 0.000000492 30 6 0.000001315 0.000001644 0.000000607 31 6 0.000001039 0.000001371 0.000000533 32 1 0.000002006 -0.000001848 0.000000942 33 1 0.000002301 0.000000513 0.000001086 34 1 -0.000000344 -0.000000332 -0.000000151 35 1 0.000000232 0.000001621 0.000000103 36 1 -0.000000698 0.000000743 -0.000000332 37 1 -0.000000943 -0.000000487 -0.000000439 38 1 -0.000001529 -0.000001709 -0.000000704 39 1 -0.000001974 -0.000002273 -0.000000917 40 1 -0.000001391 -0.000001038 -0.000000656 41 1 -0.000000019 -0.000000074 -0.000000010 42 1 0.000001259 0.000001492 0.000000585 43 1 0.000001693 0.000002116 0.000000793 44 1 0.000001217 0.000000729 0.000000570 45 1 0.000000743 -0.000000117 0.000000361 46 1 -0.000001091 0.000000818 -0.000000515 47 1 -0.000001071 0.000001781 -0.000000508 48 1 -0.000000602 0.000001562 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003368 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 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= 3.23D-11 DEPred=-2.57D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.57958640D-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= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 -0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 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-0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.522884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092289 6.695089 2 9 0 -1.721946 11.017703 3.033575 3 9 0 2.311687 9.208293 -0.085585 4 8 0 1.182237 8.320712 4.471588 5 7 0 1.081373 11.279531 4.988730 6 7 0 2.355794 11.068392 5.374948 7 7 0 2.181668 13.006242 4.224091 8 7 0 -0.474761 7.323546 6.509806 9 7 0 3.565053 4.010542 12.040689 10 6 0 2.971508 12.130632 4.894052 11 6 0 0.999552 12.431916 4.301586 12 6 0 0.044967 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252577 8.310132 4.388826 15 6 0 -1.247072 7.079943 3.480815 16 6 0 -1.420927 7.886510 5.817132 17 6 0 -2.169439 7.369967 8.065335 18 6 0 -0.874234 7.027264 7.792963 19 6 0 2.814058 4.523576 11.322374 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192535 6.308650 10.084393 22 6 0 0.700511 5.696749 10.942115 23 6 0 1.887079 5.154647 10.438775 24 6 0 2.164357 5.234326 9.071826 25 6 0 1.261853 5.845900 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217022 9.191712 1.985634 28 6 0 1.306615 9.651821 0.684948 29 6 0 0.400639 10.547866 0.149015 30 6 0 -0.631534 11.001410 0.958252 31 6 0 -0.717789 10.539230 2.255863 32 1 0 4.028131 12.282172 5.038541 33 1 0 0.071148 12.800432 3.897930 34 1 0 1.026359 7.880749 5.322887 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727430 7.222461 8.973520 37 1 0 -1.096365 6.741513 10.489475 38 1 0 0.491469 5.641228 12.000474 39 1 0 3.081858 4.815603 8.684641 40 1 0 1.469369 5.902906 7.163655 41 1 0 1.944196 8.496030 2.372372 42 1 0 0.507751 10.883017 -0.871659 43 1 0 -1.364382 11.708317 0.598536 44 1 0 -0.909883 10.827885 5.198377 45 1 0 0.190829 9.913825 6.237838 46 1 0 -0.389450 6.452566 3.715210 47 1 0 -2.156660 6.498612 3.621119 48 1 0 -1.184039 7.378475 2.435936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654750 4.216150 4.778208 0.000000 5 N 5.378407 3.427795 5.617149 3.005366 0.000000 6 N 6.183116 4.702399 5.768824 3.121384 1.348293 7 N 7.488890 4.539804 5.745835 4.797323 2.185601 8 N 2.551585 5.223643 7.403765 2.809683 4.514980 9 N 9.329649 12.576994 13.252700 9.030320 10.427704 10 C 7.350853 5.169961 5.811386 4.230302 2.075077 11 C 6.306612 3.318795 5.600064 4.118771 1.344191 12 C 3.965630 2.910616 5.887940 2.415636 1.440378 13 C 3.993355 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753793 3.991426 5.469355 2.902186 5.033091 16 C 1.732902 4.200378 7.107853 2.962344 4.296551 17 C 1.712920 6.230958 9.481425 5.005264 5.942893 18 C 2.538949 6.268492 8.773739 4.115047 5.456180 19 C 8.173506 11.465305 12.342628 8.000897 9.421262 20 C 3.976221 7.543754 9.507664 4.791884 6.230382 21 C 4.690739 8.615587 10.867728 6.118985 7.231756 22 C 6.061743 9.834931 11.684905 6.998926 8.170393 23 C 6.750405 10.111255 11.286030 6.791767 8.238104 24 C 6.282664 9.220157 9.983601 5.626059 7.374893 25 C 4.970311 7.909980 9.023285 4.493858 6.325295 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820815 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264883 6.219498 6.217039 4.910571 3.113062 33 H 6.230789 2.672156 5.813077 4.650967 2.126861 34 H 4.165292 4.757585 5.715418 0.970864 3.415613 35 H 2.839518 2.353312 6.087181 3.347200 4.019380 36 H 2.444970 7.120240 10.554791 6.062925 6.844367 37 H 4.413351 8.617865 11.381200 6.625773 7.456162 38 H 6.757349 10.686953 12.732240 8.021279 9.016818 39 H 7.105368 9.668357 9.838991 5.800359 7.709998 40 H 4.910260 7.307749 8.011651 3.629801 5.812825 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556211 4.497958 5.741225 5.043746 44 H 3.699605 2.319880 6.397018 3.345311 2.052568 45 H 3.617287 3.891601 6.706824 2.576925 2.053898 46 H 4.227867 4.804233 5.416291 2.555832 5.204303 47 H 3.541571 4.577813 6.406883 3.897638 5.934004 48 H 4.647249 3.726996 4.682564 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676387 0.000000 9 N 9.783029 11.997316 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833401 0.000000 11 C 2.202429 1.316532 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288427 9.918938 3.463417 13 C 3.210062 4.413991 2.959540 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135377 10.288305 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177226 17 C 6.433837 8.090420 2.300817 7.744261 7.690923 18 C 5.710568 7.604181 1.376174 6.844784 7.016963 19 C 8.855309 11.078861 6.466605 1.158954 9.960693 20 C 6.186069 8.270713 2.455428 5.378699 7.481507 21 C 7.164356 9.210740 3.726573 4.819529 8.417023 22 C 7.911249 10.037648 4.865501 3.500823 9.117639 23 C 7.799642 10.017815 5.071411 2.586639 8.976875 24 C 6.909405 9.159887 4.230099 3.503390 8.103353 25 C 6.047761 8.252142 2.851320 4.822609 7.313983 26 C 3.657742 4.167874 4.416633 11.330327 4.285453 27 C 4.038091 4.526795 5.178832 11.552571 4.491589 28 C 5.010344 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081527 7.184860 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758779 5.454134 31 C 4.410852 4.285664 5.338138 12.518360 4.806611 32 H 2.093596 2.144069 6.857742 10.847321 1.077169 33 H 3.225082 2.145468 6.092306 12.480948 3.138945 34 H 3.454153 5.367753 1.993141 8.157961 4.693507 35 H 5.072977 5.879988 3.315347 10.917316 6.017467 36 H 7.319841 8.950333 3.339854 7.701902 8.556290 37 H 7.536423 9.447083 4.069757 5.620791 8.769204 38 H 8.765124 10.843078 5.823335 3.479608 9.938017 39 H 7.111863 9.369814 4.865103 3.484919 8.239562 40 H 5.537821 7.720478 2.495071 5.635459 6.796476 41 H 3.975163 4.881318 4.934007 10.780683 4.541428 42 H 6.516880 5.768600 8.253556 14.943451 6.392970 43 H 6.087966 5.234857 7.413552 14.645065 6.117986 44 H 3.279278 3.905401 3.766904 10.645114 4.105478 45 H 2.600899 4.193050 2.688219 8.939084 3.801601 46 H 5.621115 7.058348 2.928421 9.534945 6.702696 47 H 6.657405 7.844356 3.442936 10.479392 7.722572 48 H 5.897771 6.796856 4.135518 11.231569 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059152 4.642814 4.775069 3.904006 4.685370 18 C 6.701570 4.261749 4.243118 3.657463 4.328557 19 C 10.729666 8.843143 8.893759 8.885360 9.193358 20 C 7.539968 5.241853 5.256238 4.914149 5.440380 21 C 8.506252 6.291198 6.504407 6.129364 6.731582 22 C 9.463008 7.367324 7.566657 7.320514 7.834367 23 C 9.560932 7.552859 7.595342 7.511086 7.870380 24 C 8.713051 6.706165 6.560963 6.562508 6.804672 25 C 7.668905 5.507056 5.307309 5.204432 5.504003 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988715 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985558 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621647 1.920090 2.500078 3.033646 35 H 4.646697 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584983 5.825536 4.937372 5.690482 37 H 8.663920 6.452974 6.799766 6.301022 7.018444 38 H 10.278349 8.231740 8.528919 8.252389 8.813456 39 H 9.030802 7.163026 6.898076 7.032289 7.137694 40 H 7.144237 5.017016 4.583702 4.572024 4.725228 41 H 4.483906 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453727 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166505 4.169161 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831428 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884686 11.904877 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909868 12.698404 9.050876 31 C 4.495995 6.775063 6.558800 11.439566 7.717102 32 H 7.044166 8.467651 7.696368 10.057651 7.993666 33 H 5.482359 7.202600 7.028122 11.452173 8.018997 34 H 2.496701 4.242056 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720694 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283599 9.830543 6.939756 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673089 8.597225 13.567629 9.808976 44 H 3.048887 4.665097 4.601942 9.545438 5.747014 45 H 2.623882 3.921967 3.447463 7.860574 4.309529 46 H 2.745581 4.788901 4.146488 8.476580 5.019928 47 H 2.700007 4.528849 4.396404 9.376467 5.559558 48 H 3.427346 5.714999 5.377459 10.154014 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910072 6.698304 27 C 8.711418 9.628089 9.391616 8.171442 7.077120 28 C 10.088301 11.009969 10.756330 9.517862 8.443366 29 C 10.818251 11.836987 11.712193 10.533801 9.381857 30 C 10.271377 11.383818 11.419649 10.339553 9.106186 31 C 8.914011 10.045506 10.136031 9.105281 7.844626 32 H 8.885810 9.449499 9.195012 8.331457 7.694850 33 H 8.971349 10.023919 10.224397 9.401951 8.275187 34 H 5.160343 6.037529 5.860442 4.727911 3.549575 35 H 6.797827 8.060856 8.379135 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731263 7.454520 6.457865 42 H 11.893289 12.903480 12.753144 11.555300 10.422635 43 H 10.977756 12.140526 12.261847 11.232150 9.968874 44 H 6.694119 7.868447 8.214037 7.466088 6.219116 45 H 5.285853 6.338275 6.570761 5.815841 4.650915 46 H 6.373852 7.347614 7.216197 6.058001 4.837743 47 H 6.757795 7.899582 8.039807 7.069640 5.768716 48 H 7.786303 8.873264 8.855654 7.735901 6.465821 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768810 6.330401 6.324681 33 H 3.350759 4.241787 4.665124 4.385998 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262397 9.532876 9.935544 9.105920 37 H 8.310910 9.147160 10.505853 11.120002 10.450216 38 H 10.030571 10.650323 12.032889 12.827331 12.325719 39 H 8.136505 8.216120 9.515018 10.625661 10.571215 40 H 5.880861 6.139367 7.486955 8.480743 8.301540 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359573 3.615951 4.721689 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042317 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771040 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335167 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756710 9.312484 8.044093 5.277443 5.197338 37 H 9.075150 9.309782 9.028956 5.700653 6.818894 38 H 10.973157 10.250786 10.820448 7.063407 8.932380 39 H 9.408848 8.362962 9.784399 4.992152 8.045143 40 H 7.096872 7.194331 7.758598 2.737982 5.590533 41 H 3.357738 5.078003 4.935941 3.150640 4.414765 42 H 3.376615 7.020055 5.159077 6.903258 5.942121 43 H 2.128750 7.008719 3.760248 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380891 3.252352 46 H 4.351819 7.433070 6.367177 2.574654 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512794 48 H 3.200030 7.614888 5.754176 3.670508 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186649 8.843681 10.146953 7.394901 5.468651 42 H 10.990615 12.198385 13.898504 11.608721 9.502236 43 H 9.597977 11.071208 13.048292 11.517970 9.210522 44 H 5.527592 6.687969 8.667971 8.014709 5.811933 45 H 4.821165 5.458649 7.180072 6.351122 4.310367 46 H 5.805921 6.817175 8.371372 6.278922 3.955895 47 H 5.431200 6.953958 8.829568 7.477556 5.104166 48 H 6.719108 8.079164 9.864367 7.988273 5.618648 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380068 6.439971 6.187654 4.649091 4.322116 47 H 4.729278 6.819615 6.074927 4.773342 4.901184 48 H 3.322472 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677891400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279605123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000026 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2368 2171. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000269 0.000001379 -0.000000078 2 9 0.000001300 0.000001714 0.000000626 3 9 0.000000354 0.000000337 0.000000186 4 8 -0.000000089 -0.000000198 -0.000000047 5 7 0.000001385 -0.000000461 0.000000785 6 7 0.000001215 -0.000000971 0.000000602 7 7 0.000002593 -0.000000668 0.000001160 8 7 -0.000000652 0.000000187 -0.000000426 9 7 -0.000002460 -0.000003333 -0.000001178 10 6 0.000001902 -0.000001127 0.000000827 11 6 0.000002108 -0.000000166 0.000001004 12 6 0.000001025 0.000000308 0.000000463 13 6 0.000000250 0.000000445 0.000000159 14 6 -0.000000082 0.000001127 -0.000000067 15 6 -0.000000781 0.000001322 -0.000000370 16 6 -0.000000239 0.000000814 -0.000000048 17 6 -0.000000704 0.000000722 -0.000000257 18 6 -0.000000812 0.000000104 -0.000000493 19 6 -0.000002082 -0.000002774 -0.000000957 20 6 -0.000001110 -0.000000701 -0.000000504 21 6 -0.000001179 -0.000000896 -0.000000458 22 6 -0.000001540 -0.000001568 -0.000000723 23 6 -0.000001774 -0.000002096 -0.000000792 24 6 -0.000001733 -0.000001857 -0.000000799 25 6 -0.000001385 -0.000001176 -0.000000741 26 6 0.000000572 0.000000741 0.000000303 27 6 0.000000341 0.000000395 0.000000207 28 6 0.000000613 0.000000716 0.000000183 29 6 0.000001066 0.000001282 0.000000539 30 6 0.000001328 0.000001620 0.000000641 31 6 0.000001135 0.000001350 0.000000431 32 1 0.000001964 -0.000001863 0.000000942 33 1 0.000002209 0.000000559 0.000001031 34 1 -0.000000333 -0.000000346 -0.000000170 35 1 0.000000229 0.000001601 0.000000113 36 1 -0.000000703 0.000000751 -0.000000335 37 1 -0.000000961 -0.000000521 -0.000000450 38 1 -0.000001547 -0.000001731 -0.000000728 39 1 -0.000001944 -0.000002254 -0.000000934 40 1 -0.000001384 -0.000001012 -0.000000642 41 1 0.000000009 -0.000000101 0.000000015 42 1 0.000001261 0.000001482 0.000000600 43 1 0.000001697 0.000002112 0.000000790 44 1 0.000001241 0.000000724 0.000000584 45 1 0.000000725 -0.000000130 0.000000323 46 1 -0.000001093 0.000000823 -0.000000515 47 1 -0.000001063 0.000001778 -0.000000511 48 1 -0.000000603 0.000001555 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001114 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 0.000000037 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= -8.64D-12 DEPred=-6.52D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.50475169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 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-0.00841 D11 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00001 -0.00001 -1.37707 D15 2.76820 -0.00000 0.00000 -0.00001 -0.00001 2.76819 D16 0.71943 -0.00000 0.00000 -0.00001 -0.00001 0.71941 D17 1.67889 -0.00000 0.00000 -0.00001 -0.00001 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00001 -0.00001 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00001 -0.00001 -2.50782 D20 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.436330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092292 6.695096 2 9 0 -1.721944 11.017712 3.033570 3 9 0 2.311675 9.208268 -0.085588 4 8 0 1.182232 8.320716 4.471591 5 7 0 1.081383 11.279532 4.988727 6 7 0 2.355799 11.068389 5.374960 7 7 0 2.181697 13.006227 4.224079 8 7 0 -0.474764 7.323558 6.509812 9 7 0 3.565063 4.010545 12.040682 10 6 0 2.971524 12.130620 4.894059 11 6 0 0.999576 12.431909 4.301570 12 6 0 0.044969 10.310222 5.235653 13 6 0 0.064274 9.133274 4.230944 14 6 0 -1.252583 8.310143 4.388833 15 6 0 -1.247085 7.079952 3.480823 16 6 0 -1.420930 7.886521 5.817140 17 6 0 -2.169444 7.369966 8.065339 18 6 0 -0.874237 7.027268 7.792967 19 6 0 2.814066 4.523579 11.322369 20 6 0 0.071304 6.388395 8.713538 21 6 0 -0.192562 6.308594 10.084388 22 6 0 0.700487 5.696694 10.942107 23 6 0 1.887084 5.154650 10.438773 24 6 0 2.164387 5.234385 9.071832 25 6 0 1.261880 5.845958 8.221760 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217014 9.191703 1.985634 28 6 0 1.306606 9.651804 0.684945 29 6 0 0.400633 10.547850 0.149009 30 6 0 -0.631537 11.001403 0.958245 31 6 0 -0.717791 10.539231 2.255859 32 1 0 4.028147 12.282155 5.038556 33 1 0 0.071179 12.800427 3.897900 34 1 0 1.026353 7.880755 5.322891 35 1 0 -2.084116 8.960750 4.117928 36 1 0 -2.727435 7.222459 8.973524 37 1 0 -1.096416 6.741409 10.489466 38 1 0 0.491424 5.641128 12.000458 39 1 0 3.081910 4.815707 8.684651 40 1 0 1.469416 5.903007 7.163670 41 1 0 1.944185 8.496019 2.372374 42 1 0 0.507744 10.882995 -0.871667 43 1 0 -1.364382 11.708311 0.598527 44 1 0 -0.909877 10.827901 5.198370 45 1 0 0.190826 9.913837 6.237838 46 1 0 -0.389461 6.452575 3.715214 47 1 0 -2.156672 6.498622 3.621133 48 1 0 -1.184057 7.378482 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832637 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378420 3.427802 5.617154 3.005361 0.000000 6 N 6.183121 4.702410 5.768846 3.121384 1.348293 7 N 7.488907 4.539814 5.745835 4.797313 2.185601 8 N 2.551584 5.223647 7.403760 2.809681 4.514978 9 N 9.329651 12.576998 13.252687 9.030316 10.427699 10 C 7.350862 5.169973 5.811404 4.230297 2.075077 11 C 6.306633 3.318802 5.600055 4.118759 1.344191 12 C 3.965642 2.910617 5.887942 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753787 3.991425 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107850 2.962344 4.296552 17 C 1.712920 6.230971 9.481423 5.005265 5.942905 18 C 2.538949 6.268501 8.773735 4.115048 5.456186 19 C 8.173508 11.465310 12.342616 8.000893 9.421259 20 C 3.976222 7.543762 9.507658 4.791884 6.230386 21 C 4.690740 8.615615 10.867737 6.119002 7.231799 22 C 6.061744 9.834956 11.684910 6.998939 8.170428 23 C 6.750407 10.111261 11.286020 6.791764 8.238103 24 C 6.282666 9.220144 9.983576 5.626037 7.374853 25 C 4.970314 7.909966 9.023260 4.493834 6.325252 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606817 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388192 31 C 5.519017 1.357241 4.053578 3.666246 3.354644 32 H 8.264888 6.219512 6.217065 4.910568 3.113062 33 H 6.230816 2.672158 5.813055 4.650954 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120253 10.554789 6.062926 6.844381 37 H 4.413351 8.617914 11.381223 6.625804 7.456240 38 H 6.757349 10.686989 12.732255 8.021300 9.016875 39 H 7.105371 9.668330 9.838950 5.800323 7.709929 40 H 4.910263 7.307716 8.011609 3.629750 5.812742 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964110 5.901738 43 H 7.252868 2.556210 4.497958 5.741225 5.043755 44 H 3.699626 2.319879 6.397016 3.345311 2.052568 45 H 3.617294 3.891601 6.706828 2.576926 2.053897 46 H 4.227863 4.804230 5.416279 2.555832 5.204300 47 H 3.541560 4.577815 6.406878 3.897639 5.934005 48 H 4.647242 3.726993 4.682561 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676383 0.000000 9 N 9.783012 11.997303 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833380 0.000000 11 C 2.202429 1.316532 5.757193 11.721560 2.080961 12 C 2.436013 3.585712 3.288430 9.918942 3.463417 13 C 3.210066 4.413988 2.959540 9.974461 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886923 3.135378 10.288304 6.730760 16 C 4.958173 6.459733 1.300751 8.866554 6.177225 17 C 6.433839 8.090435 2.300817 7.744264 7.690929 18 C 5.710565 7.604186 1.376174 6.844785 7.016962 19 C 8.855293 11.078851 6.466605 1.158954 9.960674 20 C 6.186062 8.270714 2.455428 5.378700 7.481501 21 C 7.164391 9.210788 3.726578 4.819529 8.417062 22 C 7.911276 10.037687 4.865505 3.500823 9.117670 23 C 7.799628 10.017808 5.071412 2.586639 8.976860 24 C 6.909349 9.159834 4.230095 3.503390 8.103291 25 C 6.047703 8.252089 2.851315 4.822609 7.313922 26 C 3.657756 4.167875 4.416632 11.330324 4.285463 27 C 4.038108 4.526793 5.178829 11.552564 4.491601 28 C 5.010365 4.954130 6.520973 12.879332 5.160728 29 C 5.603945 5.081536 7.184859 13.934197 5.624068 30 C 5.332544 4.753869 6.661157 13.758777 5.454154 31 C 4.410867 4.285672 5.338139 12.518360 4.806626 32 H 2.093596 2.144069 6.857732 10.847292 1.077169 33 H 3.225081 2.145468 6.092310 12.480951 3.138945 34 H 3.454149 5.367744 1.993138 8.157959 4.693500 35 H 5.072979 5.879993 3.315346 10.917315 6.017471 36 H 7.319843 8.950351 3.339854 7.701908 8.556297 37 H 7.536493 9.447172 4.069766 5.620790 8.769283 38 H 8.765175 10.843145 5.823340 3.479609 9.938075 39 H 7.111774 9.369723 4.865097 3.484919 8.239462 40 H 5.537718 7.720381 2.495061 5.635458 6.796368 41 H 3.975177 4.881311 4.934002 10.780673 4.541436 42 H 6.516903 5.768610 8.253554 14.943444 6.392994 43 H 6.087984 5.234872 7.413553 14.645065 6.118007 44 H 3.279277 3.905403 3.766912 10.645124 4.105479 45 H 2.600895 4.193050 2.688220 8.939090 3.801599 46 H 5.621116 7.058340 2.928423 9.534945 6.702693 47 H 6.657407 7.844355 3.442935 10.479388 7.722573 48 H 5.897780 6.796856 4.135519 11.231569 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059172 4.642828 4.775074 3.904005 4.685364 18 C 6.701580 4.261758 4.243121 3.657464 4.328554 19 C 10.729664 8.843147 8.893759 8.885359 9.193358 20 C 7.539975 5.241861 5.256240 4.914149 5.440378 21 C 8.506302 6.291238 6.504428 6.129370 6.731573 22 C 9.463050 7.367358 7.566674 7.320518 7.834360 23 C 9.560933 7.552865 7.595342 7.511086 7.870379 24 C 8.713010 6.706141 6.560946 6.562503 6.804678 25 C 7.668862 5.507028 5.307289 5.204427 5.504010 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988706 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385385 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682252 4.707017 5.885202 34 H 4.664421 2.621647 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928187 5.584997 5.825540 4.937371 5.690475 37 H 8.664009 6.453042 6.799803 6.301035 7.018432 38 H 10.278415 8.231790 8.528945 8.252396 8.813445 39 H 9.030729 7.162981 6.898045 7.032280 7.137705 40 H 7.144154 5.016956 4.583659 4.572013 4.725245 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151551 5.412470 6.114833 6.040424 43 H 4.452462 5.044190 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496353 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140479 3.757798 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276218 6.743219 27 C 4.831427 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904869 8.754092 29 C 6.521385 8.909125 8.511750 12.921318 9.526840 30 C 5.825331 8.127931 7.909872 12.698403 9.050878 31 C 4.495997 6.775071 6.558805 11.439566 7.717106 32 H 7.044162 8.467652 7.696362 10.057624 7.993655 33 H 5.482367 7.202627 7.028138 11.452178 8.019011 34 H 2.496699 4.242056 3.231402 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596155 2.931927 37 H 4.821538 2.724494 2.720696 4.572129 2.154556 38 H 6.850717 5.055123 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025702 2.674451 4.583195 2.142991 41 H 4.854060 7.113353 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583965 13.944741 10.595663 43 H 6.468631 8.673098 8.597230 13.567630 9.808981 44 H 3.048897 4.665119 4.601958 9.545449 5.747029 45 H 2.623881 3.921978 3.447473 7.860581 4.309539 46 H 2.745581 4.788896 4.146486 8.476580 5.019927 47 H 2.700004 4.528837 4.396397 9.376463 5.559551 48 H 3.427346 5.714994 5.377457 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012783 9.055348 9.014339 7.910053 6.698283 27 C 8.711431 9.628099 9.391611 8.171419 7.077096 28 C 10.088314 11.009979 10.756324 9.517839 8.443343 29 C 10.818268 11.837001 11.712189 10.533780 9.381836 30 C 10.271399 11.383836 11.419649 10.339535 9.106167 31 C 8.914035 10.045525 10.136033 9.105264 7.844608 32 H 8.885844 9.449525 9.194989 8.331385 7.694781 33 H 8.971404 10.023966 10.224404 9.401920 8.275154 34 H 5.160358 6.037541 5.860440 4.727892 3.549551 35 H 6.797834 8.060862 8.379135 7.515101 6.143212 36 H 2.914576 4.237208 5.264654 5.281290 4.286553 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296124 9.100733 8.731254 7.454495 6.457839 42 H 11.893305 12.903493 12.753139 11.555278 10.422614 43 H 10.977780 12.140546 12.261849 11.232134 9.968857 44 H 6.694165 7.868486 8.214049 7.466072 6.219097 45 H 5.285897 6.338312 6.570769 5.815818 4.650886 46 H 6.373843 7.347606 7.216197 6.058010 4.837754 47 H 6.757773 7.899563 8.039803 7.069651 5.768729 48 H 7.786297 8.873260 8.855655 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174331 5.768835 6.330429 6.324706 33 H 3.350745 4.241768 4.665103 4.385981 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874415 4.944207 4.032102 36 H 7.235583 8.262397 9.532877 9.935547 9.105927 37 H 8.310946 9.147189 10.505882 11.120036 10.450255 38 H 10.030596 10.650342 12.032909 12.827354 12.325748 39 H 8.136472 8.216083 9.514980 10.625625 10.571181 40 H 5.880820 6.139323 7.486913 8.480704 8.301502 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359567 3.615941 4.721678 5.487563 5.324595 47 H 3.997809 4.616200 5.527934 5.915378 5.449041 48 H 2.664453 3.042316 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771057 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335160 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756717 9.312486 8.044124 5.277442 5.197338 37 H 9.075191 9.309857 9.029049 5.700681 6.818909 38 H 10.973187 10.250841 10.820519 7.063426 8.932389 39 H 9.408816 8.362848 9.784337 4.992121 8.045133 40 H 7.096834 7.194215 7.758526 2.737930 5.590521 41 H 3.357738 5.078015 4.935920 3.150638 4.414765 42 H 3.376615 7.020086 5.159060 6.903256 5.942123 43 H 2.128750 7.008746 3.760241 6.533407 4.522531 44 H 2.962870 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351813 7.433068 6.367165 2.574656 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512795 48 H 3.200026 7.614898 5.754165 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278094 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294791 4.942074 4.287950 0.000000 40 H 4.757109 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843704 10.146967 7.394861 5.468605 42 H 10.990618 12.198419 13.898527 11.608684 9.502196 43 H 9.597987 11.071251 13.048324 11.517938 9.210487 44 H 5.527614 6.688043 8.668026 8.014674 5.811886 45 H 4.821177 5.458722 7.180126 6.351078 4.310303 46 H 5.805916 6.817162 8.371360 6.278938 3.955920 47 H 5.431187 6.953926 8.829541 7.477577 5.104199 48 H 6.719101 8.079157 9.864360 7.988282 5.618661 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439960 6.187646 4.649093 4.322117 47 H 4.729274 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107258 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674553092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276266876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000039 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3451 3302. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000185 0.000001446 -0.000000150 2 9 0.000001355 0.000001675 0.000000615 3 9 0.000000401 0.000000332 0.000000154 4 8 -0.000000132 -0.000000210 -0.000000034 5 7 0.000001580 -0.000000070 0.000000572 6 7 0.000001488 -0.000001134 0.000000683 7 7 0.000002157 -0.000000685 0.000001073 8 7 -0.000000654 0.000000165 -0.000000177 9 7 -0.000002338 -0.000003373 -0.000001062 10 6 0.000001921 -0.000001407 0.000000996 11 6 0.000002002 0.000000054 0.000000963 12 6 0.000000877 0.000000094 0.000000422 13 6 0.000000420 0.000000470 0.000000131 14 6 -0.000000159 0.000001096 -0.000000043 15 6 -0.000000734 0.000001343 -0.000000345 16 6 -0.000000425 0.000000835 -0.000000295 17 6 -0.000000530 0.000000616 -0.000000328 18 6 -0.000000781 0.000000010 -0.000000256 19 6 -0.000002201 -0.000002777 -0.000001058 20 6 -0.000001154 -0.000000643 -0.000000542 21 6 -0.000001180 -0.000000863 -0.000000647 22 6 -0.000001438 -0.000001569 -0.000000693 23 6 -0.000001820 -0.000002026 -0.000000884 24 6 -0.000001764 -0.000001897 -0.000000812 25 6 -0.000001454 -0.000001186 -0.000000590 26 6 0.000000599 0.000000762 0.000000255 27 6 0.000000383 0.000000406 0.000000119 28 6 0.000000583 0.000000637 0.000000398 29 6 0.000001093 0.000001306 0.000000469 30 6 0.000001312 0.000001650 0.000000592 31 6 0.000001014 0.000001353 0.000000573 32 1 0.000002023 -0.000001840 0.000000947 33 1 0.000002327 0.000000501 0.000001102 34 1 -0.000000345 -0.000000311 -0.000000149 35 1 0.000000240 0.000001634 0.000000098 36 1 -0.000000680 0.000000742 -0.000000318 37 1 -0.000000945 -0.000000469 -0.000000447 38 1 -0.000001526 -0.000001702 -0.000000720 39 1 -0.000002001 -0.000002261 -0.000000906 40 1 -0.000001400 -0.000001040 -0.000000664 41 1 -0.000000029 -0.000000062 -0.000000030 42 1 0.000001258 0.000001496 0.000000578 43 1 0.000001693 0.000002115 0.000000796 44 1 0.000001196 0.000000718 0.000000559 45 1 0.000000748 -0.000000095 0.000000368 46 1 -0.000001106 0.000000816 -0.000000525 47 1 -0.000001082 0.000001779 -0.000000509 48 1 -0.000000603 0.000001567 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001114 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 0.000000040 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= -1.68D-11 DEPred=-1.44D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.63346423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 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 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.397960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900723 8.092287 6.695089 2 9 0 -1.721945 11.017704 3.033575 3 9 0 2.311686 9.208293 -0.085585 4 8 0 1.182237 8.320711 4.471587 5 7 0 1.081374 11.279530 4.988730 6 7 0 2.355795 11.068389 5.374948 7 7 0 2.181670 13.006241 4.224091 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565054 4.010545 12.040690 10 6 0 2.971509 12.130629 4.894053 11 6 0 0.999553 12.431915 4.301588 12 6 0 0.044968 10.310211 5.235655 13 6 0 0.064278 9.133267 4.230942 14 6 0 -1.252578 8.310132 4.388826 15 6 0 -1.247074 7.079943 3.480814 16 6 0 -1.420927 7.886509 5.817132 17 6 0 -2.169440 7.369965 8.065334 18 6 0 -0.874234 7.027263 7.792962 19 6 0 2.814059 4.523578 11.322375 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192536 6.308649 10.084393 22 6 0 0.700511 5.696749 10.942115 23 6 0 1.887080 5.154649 10.438775 24 6 0 2.164358 5.234328 9.071827 25 6 0 1.261854 5.845902 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306614 9.651821 0.684948 29 6 0 0.400639 10.547866 0.149015 30 6 0 -0.631534 11.001411 0.958252 31 6 0 -0.717789 10.539231 2.255863 32 1 0 4.028133 12.282169 5.038540 33 1 0 0.071150 12.800432 3.897931 34 1 0 1.026359 7.880748 5.322887 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727431 7.222459 8.973520 37 1 0 -1.096367 6.741510 10.489474 38 1 0 0.491468 5.641227 12.000473 39 1 0 3.081860 4.815607 8.684642 40 1 0 1.469370 5.902909 7.163656 41 1 0 1.944195 8.496029 2.372371 42 1 0 0.507751 10.883018 -0.871659 43 1 0 -1.364382 11.708318 0.598537 44 1 0 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6.230958 9.481425 5.005265 5.942893 18 C 2.538949 6.268492 8.773739 4.115048 5.456180 19 C 8.173506 11.465304 12.342629 8.000897 9.421260 20 C 3.976221 7.543754 9.507665 4.791884 6.230381 21 C 4.690739 8.615586 10.867729 6.118986 7.231756 22 C 6.061743 9.834930 11.684905 6.998927 8.170392 23 C 6.750405 10.111254 11.286031 6.791767 8.238102 24 C 6.282664 9.220156 9.983602 5.626058 7.374890 25 C 4.970312 7.909979 9.023285 4.493858 6.325292 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820815 2.344404 3.601030 4.776970 4.388184 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264884 6.219498 6.217038 4.910571 3.113061 33 H 6.230790 2.672157 5.813077 4.650967 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120240 10.554792 6.062925 6.844368 37 H 4.413350 8.617865 11.381201 6.625774 7.456163 38 H 6.757349 10.686953 12.732241 8.021280 9.016818 39 H 7.105368 9.668356 9.838991 5.800358 7.709994 40 H 4.910260 7.307748 8.011651 3.629800 5.812822 41 H 6.505546 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556211 4.497958 5.741225 5.043746 44 H 3.699606 2.319880 6.397017 3.345311 2.052568 45 H 3.617288 3.891601 6.706824 2.576925 2.053898 46 H 4.227867 4.804232 5.416292 2.555832 5.204303 47 H 3.541570 4.577813 6.406884 3.897638 5.934004 48 H 4.647248 3.726996 4.682564 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829472 6.676386 0.000000 9 N 9.783026 11.997312 7.608336 0.000000 10 C 1.318605 1.356241 6.131516 10.833397 0.000000 11 C 2.202430 1.316532 5.757192 11.721560 2.080961 12 C 2.436013 3.585712 3.288426 9.918936 3.463417 13 C 3.210062 4.413991 2.959539 9.974462 4.227989 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135378 10.288307 6.730759 16 C 4.958177 6.459731 1.300751 8.866554 6.177227 17 C 6.433838 8.090420 2.300817 7.744261 7.690924 18 C 5.710568 7.604180 1.376174 6.844784 7.016963 19 C 8.855306 11.078858 6.466605 1.158954 9.960690 20 C 6.186068 8.270711 2.455428 5.378699 7.481505 21 C 7.164356 9.210740 3.726573 4.819529 8.417023 22 C 7.911248 10.037646 4.865502 3.500823 9.117638 23 C 7.799639 10.017813 5.071412 2.586639 8.976873 24 C 6.909402 9.159883 4.230099 3.503390 8.103349 25 C 6.047758 8.252139 2.851320 4.822609 7.313980 26 C 3.657742 4.167874 4.416633 11.330327 4.285453 27 C 4.038091 4.526795 5.178832 11.552572 4.491588 28 C 5.010344 4.954128 6.520976 12.879341 5.160710 29 C 5.603923 5.081528 7.184860 13.934204 5.624046 30 C 5.332525 4.753858 6.661157 13.758779 5.454134 31 C 4.410852 4.285665 5.338138 12.518359 4.806611 32 H 2.093596 2.144069 6.857741 10.847317 1.077169 33 H 3.225082 2.145468 6.092305 12.480945 3.138945 34 H 3.454152 5.367752 1.993141 8.157961 4.693506 35 H 5.072977 5.879988 3.315347 10.917315 6.017467 36 H 7.319842 8.950334 3.339854 7.701902 8.556291 37 H 7.536424 9.447084 4.069757 5.620791 8.769205 38 H 8.765124 10.843077 5.823335 3.479608 9.938016 39 H 7.111858 9.369809 4.865103 3.484919 8.239557 40 H 5.537816 7.720474 2.495071 5.635459 6.796471 41 H 3.975163 4.881318 4.934008 10.780684 4.541428 42 H 6.516880 5.768600 8.253556 14.943451 6.392970 43 H 6.087966 5.234857 7.413551 14.645065 6.117986 44 H 3.279278 3.905401 3.766903 10.645112 4.105478 45 H 2.600899 4.193049 2.688218 8.939081 3.801600 46 H 5.621116 7.058348 2.928422 9.534947 6.702696 47 H 6.657405 7.844356 3.442937 10.479395 7.722572 48 H 5.897771 6.796856 4.135519 11.231571 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642815 4.775070 3.904006 4.685370 18 C 6.701570 4.261748 4.243118 3.657464 4.328557 19 C 10.729663 8.843141 8.893759 8.885360 9.193360 20 C 7.539967 5.241852 5.256238 4.914149 5.440381 21 C 8.506251 6.291198 6.504407 6.129365 6.731583 22 C 9.463007 7.367324 7.566657 7.320514 7.834368 23 C 9.560930 7.552858 7.595341 7.511086 7.870381 24 C 8.713048 6.706163 6.560963 6.562509 6.804674 25 C 7.668902 5.507054 5.307308 5.204433 5.504005 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126397 6.639661 7.570830 33 H 1.077347 2.826904 3.682260 4.707018 5.885209 34 H 4.664428 2.621646 1.920090 2.500078 3.033647 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928165 5.584984 5.825536 4.937372 5.690482 37 H 8.663921 6.452975 6.799766 6.301022 7.018445 38 H 10.278348 8.231740 8.528919 8.252389 8.813457 39 H 9.030798 7.163023 6.898075 7.032289 7.137696 40 H 7.144234 5.017013 4.583700 4.572024 4.725230 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803506 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471122 7.884686 11.904877 8.754095 29 C 6.521385 8.909122 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909868 12.698404 9.050875 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044166 8.467652 7.696368 10.057648 7.993665 33 H 5.482359 7.202600 7.028121 11.452171 8.018996 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720694 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113356 6.283600 9.830544 6.939757 42 H 7.578838 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673089 8.597225 13.567629 9.808976 44 H 3.048887 4.665097 4.601941 9.545436 5.747013 45 H 2.623882 3.921968 3.447463 7.860572 4.309528 46 H 2.745581 4.788901 4.146489 8.476582 5.019929 47 H 2.700007 4.528849 4.396405 9.376469 5.559560 48 H 3.427346 5.714999 5.377460 10.154016 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910072 6.698303 27 C 8.711418 9.628090 9.391617 8.171442 7.077120 28 C 10.088301 11.009970 10.756331 9.517862 8.443366 29 C 10.818251 11.836988 11.712193 10.533801 9.381857 30 C 10.271377 11.383818 11.419648 10.339553 9.106186 31 C 8.914011 10.045506 10.136031 9.105280 7.844626 32 H 8.885810 9.449498 9.195009 8.331453 7.694846 33 H 8.971348 10.023918 10.224394 9.401949 8.275185 34 H 5.160344 6.037529 5.860442 4.727910 3.549574 35 H 6.797827 8.060856 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281281 4.286544 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100727 8.731264 7.454521 6.457865 42 H 11.893289 12.903480 12.753144 11.555300 10.422635 43 H 10.977756 12.140525 12.261846 11.232150 9.968874 44 H 6.694119 7.868446 8.214035 7.466085 6.219114 45 H 5.285853 6.338274 6.570760 5.815839 4.650913 46 H 6.373853 7.347616 7.216199 6.058003 4.837746 47 H 6.757796 7.899584 8.039810 7.069643 5.768719 48 H 7.786304 8.873265 8.855656 7.735903 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174614 5.174313 5.768809 6.330401 6.324681 33 H 3.350760 4.241788 4.665124 4.385999 3.517379 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310910 9.147161 10.505854 11.120003 10.450216 38 H 10.030571 10.650323 12.032890 12.827331 12.325719 39 H 8.136505 8.216120 9.515018 10.625661 10.571214 40 H 5.880860 6.139366 7.486954 8.480743 8.301539 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042318 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771040 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335167 5.210202 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756710 9.312484 8.044093 5.277443 5.197338 37 H 9.075150 9.309784 9.028957 5.700654 6.818894 38 H 10.973157 10.250786 10.820447 7.063408 8.932380 39 H 9.408847 8.362956 9.784396 4.992151 8.045143 40 H 7.096871 7.194326 7.758595 2.737981 5.590533 41 H 3.357738 5.078002 4.935941 3.150641 4.414765 42 H 3.376615 7.020055 5.159078 6.903258 5.942121 43 H 2.128750 7.008720 3.760249 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717794 2.380891 3.252351 46 H 4.351819 7.433070 6.367177 2.574656 3.053682 47 H 4.501208 8.585470 6.689745 3.864962 2.512794 48 H 3.200030 7.614888 5.754177 3.670508 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942074 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843682 10.146954 7.394901 5.468651 42 H 10.990616 12.198386 13.898504 11.608721 9.502235 43 H 9.597977 11.071208 13.048292 11.517970 9.210522 44 H 5.527593 6.687970 8.667970 8.014706 5.811931 45 H 4.821166 5.458649 7.180072 6.351119 4.310364 46 H 5.805921 6.817176 8.371374 6.278925 3.955898 47 H 5.431200 6.953958 8.829569 7.477559 5.104170 48 H 6.719107 8.079165 9.864368 7.988275 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380069 6.439971 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677921439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279635167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000040 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2884 2713. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2324 102. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 0.000001364 -0.000000062 2 9 0.000001290 0.000001717 0.000000629 3 9 0.000000340 0.000000340 0.000000195 4 8 -0.000000083 -0.000000200 -0.000000068 5 7 0.000001338 -0.000000521 0.000000834 6 7 0.000001174 -0.000000952 0.000000576 7 7 0.000002651 -0.000000646 0.000001185 8 7 -0.000000620 0.000000182 -0.000000452 9 7 -0.000002473 -0.000003332 -0.000001191 10 6 0.000001903 -0.000001080 0.000000797 11 6 0.000002140 -0.000000214 0.000000989 12 6 0.000001028 0.000000344 0.000000470 13 6 0.000000229 0.000000429 0.000000180 14 6 -0.000000065 0.000001119 -0.000000073 15 6 -0.000000787 0.000001327 -0.000000377 16 6 -0.000000217 0.000000839 -0.000000007 17 6 -0.000000733 0.000000747 -0.000000245 18 6 -0.000000812 0.000000115 -0.000000526 19 6 -0.000002056 -0.000002778 -0.000000934 20 6 -0.000001112 -0.000000713 -0.000000513 21 6 -0.000001190 -0.000000889 -0.000000442 22 6 -0.000001569 -0.000001563 -0.000000720 23 6 -0.000001758 -0.000002112 -0.000000774 24 6 -0.000001727 -0.000001845 -0.000000815 25 6 -0.000001386 -0.000001171 -0.000000765 26 6 0.000000575 0.000000724 0.000000310 27 6 0.000000333 0.000000392 0.000000219 28 6 0.000000624 0.000000724 0.000000156 29 6 0.000001067 0.000001274 0.000000545 30 6 0.000001331 0.000001619 0.000000643 31 6 0.000001145 0.000001358 0.000000424 32 1 0.000001956 -0.000001865 0.000000940 33 1 0.000002199 0.000000564 0.000001023 34 1 -0.000000338 -0.000000352 -0.000000175 35 1 0.000000227 0.000001600 0.000000113 36 1 -0.000000709 0.000000747 -0.000000341 37 1 -0.000000960 -0.000000527 -0.000000451 38 1 -0.000001551 -0.000001732 -0.000000723 39 1 -0.000001935 -0.000002258 -0.000000940 40 1 -0.000001384 -0.000001009 -0.000000641 41 1 0.000000013 -0.000000106 0.000000023 42 1 0.000001261 0.000001481 0.000000602 43 1 0.000001696 0.000002113 0.000000790 44 1 0.000001246 0.000000734 0.000000588 45 1 0.000000720 -0.000000142 0.000000323 46 1 -0.000001085 0.000000822 -0.000000511 47 1 -0.000001058 0.000001781 -0.000000510 48 1 -0.000000602 0.000001551 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001114 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 0.000000048 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= -1.36D-12 DEPred=-1.40D-11 R= 9.76D-02 Trust test= 9.76D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.86502882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.042731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900729 8.092291 6.695097 2 9 0 -1.721944 11.017714 3.033570 3 9 0 2.311672 9.208263 -0.085588 4 8 0 1.182231 8.320717 4.471591 5 7 0 1.081385 11.279532 4.988726 6 7 0 2.355800 11.068388 5.374962 7 7 0 2.181703 13.006224 4.224077 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565065 4.010545 12.040680 10 6 0 2.971528 12.130617 4.894060 11 6 0 0.999581 12.431908 4.301566 12 6 0 0.044969 10.310224 5.235652 13 6 0 0.064273 9.133275 4.230945 14 6 0 -1.252584 8.310145 4.388835 15 6 0 -1.247087 7.079955 3.480825 16 6 0 -1.420930 7.886523 5.817141 17 6 0 -2.169445 7.369966 8.065339 18 6 0 -0.874237 7.027269 7.792968 19 6 0 2.814067 4.523580 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192567 6.308583 10.084386 22 6 0 0.700482 5.696683 10.942105 23 6 0 1.887085 5.154650 10.438772 24 6 0 2.164393 5.234397 9.071834 25 6 0 1.261886 5.845970 8.221762 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217012 9.191701 1.985633 28 6 0 1.306604 9.651801 0.684944 29 6 0 0.400631 10.547847 0.149008 30 6 0 -0.631537 11.001402 0.958244 31 6 0 -0.717791 10.539231 2.255858 32 1 0 4.028150 12.282151 5.038559 33 1 0 0.071185 12.800426 3.897893 34 1 0 1.026351 7.880756 5.322892 35 1 0 -2.084117 8.960752 4.117930 36 1 0 -2.727437 7.222457 8.973524 37 1 0 -1.096427 6.741387 10.489464 38 1 0 0.491414 5.641107 12.000455 39 1 0 3.081921 4.815728 8.684653 40 1 0 1.469426 5.903028 7.163673 41 1 0 1.944183 8.496018 2.372374 42 1 0 0.507742 10.882991 -0.871669 43 1 0 -1.364383 11.708310 0.598526 44 1 0 -0.909876 10.827905 5.198369 45 1 0 0.190825 9.913840 6.237837 46 1 0 -0.389464 6.452577 3.715215 47 1 0 -2.156675 6.498625 3.621136 48 1 0 -1.184061 7.378484 2.435945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832640 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378423 3.427804 5.617155 3.005360 0.000000 6 N 6.183122 4.702412 5.768850 3.121384 1.348293 7 N 7.488911 4.539817 5.745835 4.797310 2.185601 8 N 2.551584 5.223648 7.403759 2.809680 4.514978 9 N 9.329652 12.576999 13.252685 9.030315 10.427699 10 C 7.350864 5.169976 5.811408 4.230295 2.075077 11 C 6.306638 3.318804 5.600053 4.118757 1.344191 12 C 3.965645 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753785 3.991425 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230973 9.481422 5.005266 5.942908 18 C 2.538949 6.268503 8.773734 4.115048 5.456187 19 C 8.173508 11.465311 12.342614 8.000893 9.421258 20 C 3.976222 7.543764 9.507657 4.791884 6.230387 21 C 4.690740 8.615621 10.867739 6.119005 7.231808 22 C 6.061744 9.834961 11.684911 6.998942 8.170436 23 C 6.750408 10.111262 11.286018 6.791763 8.238103 24 C 6.282666 9.220141 9.983570 5.626033 7.374845 25 C 4.970314 7.909963 9.023255 4.493829 6.325243 26 C 5.199213 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941828 30 C 6.820823 2.344404 3.601030 4.776969 4.388194 31 C 5.519019 1.357241 4.053578 3.666246 3.354645 32 H 8.264890 6.219515 6.217071 4.910567 3.113062 33 H 6.230823 2.672158 5.813049 4.650951 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415607 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444969 7.120256 10.554788 6.062926 6.844384 37 H 4.413351 8.617923 11.381228 6.625810 7.456256 38 H 6.757349 10.686996 12.732258 8.021305 9.016887 39 H 7.105371 9.668324 9.838942 5.800316 7.709915 40 H 4.910264 7.307709 8.011601 3.629739 5.812725 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901740 43 H 7.252870 2.556210 4.497958 5.741225 5.043757 44 H 3.699632 2.319878 6.397016 3.345311 2.052568 45 H 3.617296 3.891600 6.706828 2.576927 2.053897 46 H 4.227861 4.804229 5.416276 2.555832 5.204299 47 H 3.541557 4.577815 6.406877 3.897639 5.934005 48 H 4.647241 3.726991 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829463 6.676382 0.000000 9 N 9.783009 11.997301 7.608336 0.000000 10 C 1.318605 1.356241 6.131507 10.833376 0.000000 11 C 2.202429 1.316532 5.757193 11.721559 2.080961 12 C 2.436013 3.585712 3.288430 9.918943 3.463417 13 C 3.210067 4.413988 2.959539 9.974461 4.227991 14 C 4.647664 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135379 10.288304 6.730760 16 C 4.958173 6.459734 1.300751 8.866554 6.177224 17 C 6.433840 8.090439 2.300817 7.744265 7.690931 18 C 5.710564 7.604188 1.376174 6.844785 7.016961 19 C 8.855290 11.078849 6.466605 1.158954 9.960671 20 C 6.186061 8.270715 2.455428 5.378700 7.481499 21 C 7.164398 9.210798 3.726578 4.819529 8.417070 22 C 7.911282 10.037695 4.865505 3.500823 9.117676 23 C 7.799626 10.017807 5.071412 2.586639 8.976857 24 C 6.909338 9.159822 4.230095 3.503390 8.103278 25 C 6.047691 8.252078 2.851314 4.822609 7.313909 26 C 3.657758 4.167875 4.416632 11.330324 4.285465 27 C 4.038112 4.526792 5.178828 11.552562 4.491603 28 C 5.010369 4.954131 6.520972 12.879330 5.160732 29 C 5.603949 5.081537 7.184858 13.934196 5.624072 30 C 5.332548 4.753872 6.661157 13.758777 5.454159 31 C 4.410870 4.285674 5.338139 12.518360 4.806630 32 H 2.093596 2.144069 6.857729 10.847286 1.077169 33 H 3.225081 2.145468 6.092310 12.480952 3.138945 34 H 3.454148 5.367742 1.993138 8.157958 4.693498 35 H 5.072979 5.879994 3.315346 10.917315 6.017471 36 H 7.319845 8.950356 3.339854 7.701909 8.556299 37 H 7.536507 9.447190 4.069768 5.620789 8.769299 38 H 8.765185 10.843159 5.823341 3.479609 9.938086 39 H 7.111755 9.369705 4.865096 3.484920 8.239441 40 H 5.537697 7.720360 2.495059 5.635458 6.796346 41 H 3.975180 4.881310 4.934001 10.780671 4.541437 42 H 6.516908 5.768612 8.253553 14.943443 6.392999 43 H 6.087988 5.234876 7.413553 14.645065 6.118012 44 H 3.279276 3.905404 3.766914 10.645126 4.105479 45 H 2.600894 4.193050 2.688220 8.939092 3.801598 46 H 5.621116 7.058338 2.928424 9.534945 6.702692 47 H 6.657407 7.844355 3.442934 10.479388 7.722573 48 H 5.897782 6.796855 4.135520 11.231570 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891594 2.505243 1.499285 2.477731 17 C 7.059177 4.642831 4.775075 3.904005 4.685363 18 C 6.701583 4.261761 4.243121 3.657464 4.328553 19 C 10.729663 8.843148 8.893759 8.885359 9.193358 20 C 7.539977 5.241863 5.256241 4.914149 5.440377 21 C 8.506312 6.291247 6.504432 6.129372 6.731572 22 C 9.463059 7.367365 7.566677 7.320519 7.834358 23 C 9.560933 7.552866 7.595342 7.511086 7.870379 24 C 8.713002 6.706137 6.560942 6.562502 6.804679 25 C 7.668854 5.507023 5.307285 5.204426 5.504012 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556884 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577410 29 C 4.599148 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885200 34 H 4.664419 2.621648 1.920090 2.500076 3.033647 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928192 5.585000 5.825541 4.937371 5.690473 37 H 8.664027 6.453056 6.799811 6.301037 7.018430 38 H 10.278429 8.231800 8.528950 8.252397 8.813443 39 H 9.030713 7.162972 6.898038 7.032278 7.137707 40 H 7.144136 5.016944 4.583650 4.572011 4.725249 41 H 4.483892 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276217 6.743220 27 C 4.831426 7.193722 6.540889 10.560140 7.378068 28 C 6.074133 8.471123 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921317 9.526840 30 C 5.825332 8.127933 7.909873 12.698403 9.050879 31 C 4.495998 6.775073 6.558806 11.439566 7.717107 32 H 7.044162 8.467653 7.696360 10.057618 7.993652 33 H 5.482368 7.202634 7.028142 11.452179 8.019014 34 H 2.496698 4.242056 3.231402 7.103540 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572129 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830532 6.939749 42 H 7.578837 9.968891 9.583965 13.944740 10.595663 43 H 6.468632 8.673100 8.597231 13.567630 9.808982 44 H 3.048899 4.665124 4.601962 9.545451 5.747032 45 H 2.623881 3.921981 3.447475 7.860582 4.309541 46 H 2.745581 4.788895 4.146486 8.476580 5.019927 47 H 2.700003 4.528834 4.396395 9.376462 5.559550 48 H 3.427346 5.714992 5.377457 10.154015 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055351 9.014339 7.910049 6.698279 27 C 8.711434 9.628102 9.391610 8.171415 7.077092 28 C 10.088317 11.009981 10.756323 9.517834 8.443339 29 C 10.818271 11.837004 11.712189 10.533776 9.381832 30 C 10.271403 11.383839 11.419649 10.339531 9.106164 31 C 8.914039 10.045529 10.136033 9.105260 7.844605 32 H 8.885851 9.449531 9.194984 8.331370 7.694766 33 H 8.971415 10.023976 10.224406 9.401913 8.275147 34 H 5.160361 6.037543 5.860439 4.727888 3.549547 35 H 6.797836 8.060863 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731253 7.454490 6.457834 42 H 11.893308 12.903495 12.753139 11.555273 10.422609 43 H 10.977785 12.140550 12.261849 11.232130 9.968853 44 H 6.694175 7.868494 8.214051 7.466069 6.219094 45 H 5.285907 6.338320 6.570771 5.815814 4.650881 46 H 6.373841 7.347605 7.216198 6.058012 4.837757 47 H 6.757769 7.899559 8.039802 7.069654 5.768732 48 H 7.786296 8.873259 8.855655 7.735908 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174630 5.174334 5.768840 6.330435 6.324711 33 H 3.350741 4.241763 4.665098 4.385976 3.517363 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235584 8.262397 9.532877 9.935548 9.105928 37 H 8.310953 9.147195 10.505888 11.120043 10.450263 38 H 10.030601 10.650346 12.032913 12.827359 12.325754 39 H 8.136465 8.216075 9.514972 10.625617 10.571174 40 H 5.880811 6.139314 7.486904 8.480696 8.301495 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669943 6.125343 5.452814 46 H 3.359565 3.615939 4.721676 5.487561 5.324594 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771062 0.000000 33 H 2.903750 4.150578 0.000000 34 H 4.417716 5.335158 5.210193 0.000000 35 H 2.797454 7.017055 4.408723 3.506186 0.000000 36 H 7.756719 9.312487 8.044131 5.277442 5.197338 37 H 9.075200 9.309873 9.029068 5.700686 6.818912 38 H 10.973193 10.250852 10.820534 7.063430 8.932391 39 H 9.408810 8.362824 9.784324 4.992114 8.045131 40 H 7.096826 7.194191 7.758511 2.737919 5.590519 41 H 3.357738 5.078018 4.935915 3.150637 4.414765 42 H 3.376615 7.020093 5.159056 6.903256 5.942123 43 H 2.128750 7.008752 3.760239 6.533407 4.522532 44 H 2.962869 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666073 3.717799 2.380894 3.252344 46 H 4.351811 7.433067 6.367162 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864960 2.512795 48 H 3.200025 7.614900 5.754163 3.670513 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843709 10.146970 7.394853 5.468596 42 H 10.990619 12.198425 13.898532 11.608676 9.502189 43 H 9.597988 11.071259 13.048330 11.517932 9.210479 44 H 5.527620 6.688058 8.668037 8.014667 5.811877 45 H 4.821180 5.458737 7.180137 6.351070 4.310291 46 H 5.805915 6.817159 8.371358 6.278941 3.955925 47 H 5.431183 6.953919 8.829536 7.477582 5.104206 48 H 6.719099 8.079155 9.864358 7.988284 5.618664 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439957 6.187645 4.649093 4.322117 47 H 4.729273 6.819610 6.074925 4.773346 4.901181 48 H 3.322474 5.107257 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673877378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275591174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000048 -0.000007 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2776 1539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2730 375. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000173 0.000001455 -0.000000168 2 9 0.000001366 0.000001673 0.000000608 3 9 0.000000410 0.000000331 0.000000147 4 8 -0.000000137 -0.000000204 -0.000000022 5 7 0.000001625 -0.000000015 0.000000521 6 7 0.000001530 -0.000001154 0.000000712 7 7 0.000002087 -0.000000703 0.000001041 8 7 -0.000000667 0.000000158 -0.000000138 9 7 -0.000002318 -0.000003379 -0.000001042 10 6 0.000001920 -0.000001452 0.000001025 11 6 0.000001977 0.000000108 0.000000984 12 6 0.000000862 0.000000057 0.000000412 13 6 0.000000440 0.000000479 0.000000118 14 6 -0.000000170 0.000001100 -0.000000035 15 6 -0.000000734 0.000001339 -0.000000342 16 6 -0.000000466 0.000000829 -0.000000335 17 6 -0.000000496 0.000000598 -0.000000342 18 6 -0.000000776 -0.000000004 -0.000000217 19 6 -0.000002234 -0.000002765 -0.000001089 20 6 -0.000001161 -0.000000629 -0.000000546 21 6 -0.000001172 -0.000000864 -0.000000667 22 6 -0.000001410 -0.000001574 -0.000000698 23 6 -0.000001829 -0.000002015 -0.000000900 24 6 -0.000001775 -0.000001905 -0.000000797 25 6 -0.000001453 -0.000001195 -0.000000562 26 6 0.000000606 0.000000770 0.000000240 27 6 0.000000390 0.000000409 0.000000108 28 6 0.000000577 0.000000626 0.000000431 29 6 0.000001094 0.000001313 0.000000460 30 6 0.000001309 0.000001654 0.000000589 31 6 0.000000995 0.000001354 0.000000587 32 1 0.000002033 -0.000001838 0.000000948 33 1 0.000002344 0.000000494 0.000001115 34 1 -0.000000340 -0.000000310 -0.000000141 35 1 0.000000242 0.000001635 0.000000098 36 1 -0.000000676 0.000000743 -0.000000314 37 1 -0.000000944 -0.000000462 -0.000000445 38 1 -0.000001524 -0.000001697 -0.000000721 39 1 -0.000002012 -0.000002260 -0.000000902 40 1 -0.000001402 -0.000001044 -0.000000667 41 1 -0.000000036 -0.000000056 -0.000000037 42 1 0.000001258 0.000001498 0.000000574 43 1 0.000001693 0.000002115 0.000000797 44 1 0.000001193 0.000000711 0.000000556 45 1 0.000000753 -0.000000087 0.000000372 46 1 -0.000001108 0.000000816 -0.000000527 47 1 -0.000001085 0.000001777 -0.000000509 48 1 -0.000000603 0.000001570 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001115 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 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= -2.96D-11 DEPred=-2.04D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.69623775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00002 0.00002 2.76821 D16 0.71941 0.00000 0.00000 0.00002 0.00002 0.71943 D17 1.67888 0.00000 0.00000 0.00002 0.00002 1.67889 D18 -0.45904 0.00000 0.00000 0.00002 0.00002 -0.45903 D19 -2.50782 0.00000 0.00000 0.00002 0.00002 -2.50781 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.431916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900724 8.092285 6.695087 2 9 0 -1.721945 11.017703 3.033577 3 9 0 2.311687 9.208296 -0.085585 4 8 0 1.182237 8.320709 4.471586 5 7 0 1.081374 11.279529 4.988730 6 7 0 2.355795 11.068388 5.374945 7 7 0 2.181667 13.006241 4.224093 8 7 0 -0.474762 7.323545 6.509805 9 7 0 3.565054 4.010548 12.040692 10 6 0 2.971508 12.130629 4.894051 11 6 0 0.999551 12.431915 4.301591 12 6 0 0.044968 10.310209 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252577 8.310131 4.388825 15 6 0 -1.247073 7.079943 3.480812 16 6 0 -1.420927 7.886507 5.817130 17 6 0 -2.169440 7.369964 8.065333 18 6 0 -0.874234 7.027262 7.792962 19 6 0 2.814059 4.523580 11.322376 20 6 0 0.071305 6.388392 8.713536 21 6 0 -0.192533 6.308654 10.084394 22 6 0 0.700513 5.696755 10.942116 23 6 0 1.887079 5.154650 10.438776 24 6 0 2.164355 5.234324 9.071827 25 6 0 1.261852 5.845897 8.221752 26 6 0 0.183833 9.635116 2.804465 27 6 0 1.217022 9.191713 1.985633 28 6 0 1.306615 9.651823 0.684948 29 6 0 0.400639 10.547869 0.149016 30 6 0 -0.631534 11.001413 0.958253 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028132 12.282169 5.038537 33 1 0 0.071147 12.800433 3.897937 34 1 0 1.026359 7.880747 5.322886 35 1 0 -2.084112 8.960736 4.117918 36 1 0 -2.727431 7.222457 8.973518 37 1 0 -1.096362 6.741521 10.489475 38 1 0 0.491472 5.641238 12.000475 39 1 0 3.081855 4.815599 8.684642 40 1 0 1.469366 5.902900 7.163655 41 1 0 1.944196 8.496030 2.372370 42 1 0 0.507751 10.883022 -0.871657 43 1 0 -1.364382 11.708320 0.598539 44 1 0 -0.909882 10.827882 5.198378 45 1 0 0.190831 9.913821 6.237838 46 1 0 -0.389452 6.452564 3.715207 47 1 0 -2.156662 6.498612 3.621116 48 1 0 -1.184040 7.378475 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778209 0.000000 5 N 5.378408 3.427794 5.617148 3.005366 0.000000 6 N 6.183119 4.702398 5.768820 3.121384 1.348293 7 N 7.488890 4.539802 5.745835 4.797325 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514979 9 N 9.329649 12.576991 13.252702 9.030320 10.427699 10 C 7.350854 5.169959 5.811383 4.230302 2.075077 11 C 6.306612 3.318794 5.600066 4.118773 1.344191 12 C 3.965631 2.910616 5.887940 2.415636 1.440378 13 C 3.993356 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753793 3.991426 5.469357 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712921 6.230957 9.481426 5.005265 5.942893 18 C 2.538949 6.268491 8.773740 4.115048 5.456179 19 C 8.173506 11.465302 12.342630 8.000897 9.421258 20 C 3.976221 7.543752 9.507666 4.791885 6.230380 21 C 4.690739 8.615583 10.867728 6.118984 7.231751 22 C 6.061743 9.834927 11.684905 6.998926 8.170387 23 C 6.750405 10.111253 11.286033 6.791767 8.238101 24 C 6.282664 9.220156 9.983605 5.626060 7.374892 25 C 4.970311 7.909980 9.023288 4.493860 6.325295 26 C 5.199207 2.365593 3.614185 2.346011 2.877619 27 C 6.351655 3.615239 2.342758 2.634353 3.660050 28 C 7.500375 4.068644 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941817 30 C 6.820814 2.344404 3.601030 4.776970 4.388182 31 C 5.519008 1.357241 4.053578 3.666246 3.354636 32 H 8.264885 6.219496 6.217034 4.910571 3.113061 33 H 6.230788 2.672157 5.813082 4.650970 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415612 35 H 2.839518 2.353312 6.087182 3.347200 4.019379 36 H 2.444970 7.120239 10.554792 6.062925 6.844367 37 H 4.413350 8.617860 11.381199 6.625771 7.456155 38 H 6.757349 10.686948 12.732240 8.021278 9.016811 39 H 7.105368 9.668358 9.838996 5.800361 7.709999 40 H 4.910260 7.307751 8.011656 3.629804 5.812828 41 H 6.505547 4.498513 2.585328 2.240095 3.916334 42 H 8.755657 4.498949 2.583950 5.964111 5.901729 43 H 7.252858 2.556210 4.497958 5.741225 5.043745 44 H 3.699605 2.319880 6.397018 3.345311 2.052568 45 H 3.617289 3.891602 6.706824 2.576925 2.053898 46 H 4.227867 4.804233 5.416293 2.555832 5.204303 47 H 3.541570 4.577812 6.406884 3.897638 5.934004 48 H 4.647248 3.726996 4.682565 3.260514 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829473 6.676386 0.000000 9 N 9.783025 11.997311 7.608336 0.000000 10 C 1.318605 1.356241 6.131517 10.833397 0.000000 11 C 2.202430 1.316532 5.757192 11.721558 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210061 4.413992 2.959539 9.974461 4.227988 14 C 4.647663 5.820191 2.465138 10.012345 5.717898 15 C 5.698780 6.886926 3.135379 10.288309 6.730758 16 C 4.958178 6.459731 1.300751 8.866554 6.177227 17 C 6.433839 8.090419 2.300817 7.744261 7.690924 18 C 5.710568 7.604179 1.376174 6.844784 7.016963 19 C 8.855306 11.078857 6.466605 1.158954 9.960690 20 C 6.186068 8.270710 2.455428 5.378699 7.481505 21 C 7.164352 9.210734 3.726572 4.819529 8.417019 22 C 7.911244 10.037641 4.865501 3.500823 9.117634 23 C 7.799639 10.017812 5.071412 2.586639 8.976873 24 C 6.909406 9.159887 4.230100 3.503390 8.103353 25 C 6.047762 8.252143 2.851321 4.822609 7.313985 26 C 3.657740 4.167874 4.416633 11.330327 4.285451 27 C 4.038088 4.526795 5.178833 11.552572 4.491586 28 C 5.010340 4.954128 6.520976 12.879342 5.160707 29 C 5.603919 5.081526 7.184861 13.934204 5.624043 30 C 5.332522 4.753856 6.661157 13.758778 5.454131 31 C 4.410850 4.285663 5.338138 12.518359 4.806609 32 H 2.093596 2.144069 6.857742 10.847318 1.077169 33 H 3.225082 2.145468 6.092304 12.480942 3.138945 34 H 3.454152 5.367753 1.993142 8.157961 4.693507 35 H 5.072976 5.879988 3.315346 10.917315 6.017466 36 H 7.319843 8.950332 3.339854 7.701901 8.556291 37 H 7.536417 9.447074 4.069756 5.620791 8.769198 38 H 8.765118 10.843069 5.823335 3.479608 9.938010 39 H 7.111865 9.369816 4.865104 3.484919 8.239564 40 H 5.537825 7.720483 2.495072 5.635459 6.796480 41 H 3.975160 4.881319 4.934009 10.780685 4.541427 42 H 6.516876 5.768599 8.253556 14.943452 6.392966 43 H 6.087963 5.234855 7.413551 14.645064 6.117983 44 H 3.279278 3.905401 3.766901 10.645109 4.105478 45 H 2.600900 4.193049 2.688217 8.939078 3.801601 46 H 5.621115 7.058349 2.928423 9.534949 6.702697 47 H 6.657405 7.844356 3.442938 10.479397 7.722571 48 H 5.897769 6.796856 4.135519 11.231572 6.774503 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368082 2.891590 2.505242 1.499285 2.477731 17 C 7.059151 4.642814 4.775070 3.904006 4.685371 18 C 6.701568 4.261747 4.243117 3.657464 4.328558 19 C 10.729661 8.843139 8.893758 8.885360 9.193362 20 C 7.539965 5.241850 5.256237 4.914149 5.440382 21 C 8.506245 6.291193 6.504405 6.129364 6.731584 22 C 9.463001 7.367319 7.566655 7.320514 7.834370 23 C 9.560928 7.552856 7.595341 7.511086 7.870383 24 C 8.713050 6.706163 6.560964 6.562509 6.804675 25 C 7.668905 5.507055 5.307310 5.204434 5.504006 26 C 3.275495 2.526999 1.516899 2.515761 3.005636 27 C 3.988717 3.631445 2.524608 3.556886 3.573080 28 C 4.572013 4.768036 3.792937 4.697692 4.577417 29 C 4.599152 5.104595 4.333169 5.071151 5.083536 30 C 3.985559 4.385384 3.832051 4.404261 4.703203 31 C 3.273607 3.084381 2.547410 3.131199 3.707738 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682262 4.707019 5.885211 34 H 4.664429 2.621646 1.920090 2.500079 3.033648 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928163 5.584983 5.825536 4.937372 5.690482 37 H 8.663911 6.452967 6.799762 6.301021 7.018446 38 H 10.278339 8.231734 8.528916 8.252388 8.813459 39 H 9.030803 7.163025 6.898077 7.032290 7.137697 40 H 7.144241 5.017018 4.583704 4.572026 4.725230 41 H 4.483909 3.885449 2.719273 3.784179 3.663079 42 H 5.422493 6.151549 5.412470 6.114834 6.040432 43 H 4.452456 5.044188 4.676144 5.091803 5.453727 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207093 46 H 6.166507 4.169162 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709270 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427686 2.792063 24 C 5.520994 4.935157 3.752753 2.447905 2.416839 25 C 4.140482 3.757793 2.478376 3.711029 1.397696 26 C 3.835236 6.192377 5.727609 10.276219 6.743218 27 C 4.831429 7.193722 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521386 8.909122 8.511749 12.921324 9.526841 30 C 5.825329 8.127924 7.909868 12.698404 9.050875 31 C 4.495995 6.775063 6.558799 11.439565 7.717101 32 H 7.044167 8.467653 7.696369 10.057649 7.993666 33 H 5.482358 7.202597 7.028119 11.452168 8.018993 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821528 2.724500 2.720693 4.572130 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619220 2.667326 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854065 7.113357 6.283601 9.830545 6.939758 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567628 9.808975 44 H 3.048886 4.665095 4.601939 9.545433 5.747010 45 H 2.623883 3.921967 3.447462 7.860569 4.309525 46 H 2.745581 4.788901 4.146489 8.476584 5.019931 47 H 2.700007 4.528850 4.396406 9.376472 5.559561 48 H 3.427346 5.715000 5.377460 10.154018 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404980 1.382448 0.000000 26 C 8.012762 9.055330 9.014340 7.910074 6.698305 27 C 8.711417 9.628089 9.391618 8.171445 7.077123 28 C 10.088300 11.009969 10.756332 9.517865 8.443369 29 C 10.818249 11.836986 11.712194 10.533803 9.381859 30 C 10.271375 11.383816 11.419648 10.339555 9.106188 31 C 8.914009 10.045503 10.136030 9.105281 7.844627 32 H 8.885806 9.449495 9.195010 8.331459 7.694852 33 H 8.971341 10.023911 10.224391 9.401950 8.275187 34 H 5.160342 6.037528 5.860442 4.727912 3.549576 35 H 6.797826 8.060855 8.379134 7.515107 6.143219 36 H 2.914582 4.237209 5.264647 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296115 9.100727 8.731265 7.454524 6.457868 42 H 11.893288 12.903479 12.753145 11.555302 10.422638 43 H 10.977753 12.140523 12.261846 11.232151 9.968875 44 H 6.694113 7.868440 8.214032 7.466085 6.219114 45 H 5.285847 6.338269 6.570757 5.815839 4.650914 46 H 6.373855 7.347618 7.216201 6.058005 4.837747 47 H 6.757799 7.899587 8.039812 7.069644 5.768719 48 H 7.786305 8.873267 8.855657 7.735904 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174612 5.174310 5.768805 6.330396 6.324677 33 H 3.350763 4.241792 4.665128 4.386002 3.517382 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105919 37 H 8.310906 9.147158 10.505851 11.119999 10.450212 38 H 10.030568 10.650322 12.032888 12.827329 12.325716 39 H 8.136508 8.216124 9.515022 10.625665 10.571217 40 H 5.880864 6.139371 7.486959 8.480747 8.301543 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889589 4.185988 5.164012 5.224168 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359574 3.615953 4.721691 5.487575 5.324605 47 H 3.997810 4.616204 5.527939 5.915382 5.449042 48 H 2.664454 3.042318 3.799661 4.217376 3.951516 31 32 33 34 35 31 C 0.000000 32 H 5.771037 0.000000 33 H 2.903766 4.150578 0.000000 34 H 4.417716 5.335167 5.210203 0.000000 35 H 2.797451 7.017049 4.408719 3.506188 0.000000 36 H 7.756709 9.312486 8.044090 5.277443 5.197338 37 H 9.075146 9.309777 9.028946 5.700651 6.818892 38 H 10.973153 10.250780 10.820437 7.063406 8.932379 39 H 9.408849 8.362965 9.784400 4.992154 8.045144 40 H 7.096874 7.194336 7.758601 2.737985 5.590535 41 H 3.357738 5.078000 4.935945 3.150641 4.414765 42 H 3.376615 7.020049 5.159081 6.903258 5.942121 43 H 2.128750 7.008715 3.760250 6.533407 4.522528 44 H 2.962872 5.150192 2.558226 3.528475 2.456103 45 H 4.131930 4.666077 3.717794 2.380890 3.252352 46 H 4.351819 7.433070 6.367179 2.574656 3.053682 47 H 4.501208 8.585469 6.689746 3.864963 2.512793 48 H 3.200030 7.614886 5.754179 3.670509 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278115 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294778 4.942074 4.287950 0.000000 40 H 4.757094 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843680 10.146953 7.394905 5.468656 42 H 10.990615 12.198382 13.898502 11.608725 9.502240 43 H 9.597977 11.071203 13.048288 11.517972 9.210525 44 H 5.527591 6.687961 8.667963 8.014708 5.811934 45 H 4.821166 5.458641 7.180065 6.351121 4.310368 46 H 5.805921 6.817178 8.371376 6.278926 3.955898 47 H 5.431201 6.953962 8.829573 7.477560 5.104168 48 H 6.719108 8.079166 9.864369 7.988276 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644310 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380070 6.439973 6.187655 4.649091 4.322117 47 H 4.729279 6.819616 6.074927 4.773342 4.901185 48 H 3.322473 5.107266 4.707026 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678447503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280161225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000054 0.000008 -0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2356. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3193 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2356. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000292 0.000001353 -0.000000047 2 9 0.000001280 0.000001719 0.000000635 3 9 0.000000327 0.000000343 0.000000204 4 8 -0.000000074 -0.000000203 -0.000000080 5 7 0.000001279 -0.000000571 0.000000897 6 7 0.000001135 -0.000000937 0.000000541 7 7 0.000002714 -0.000000627 0.000001227 8 7 -0.000000602 0.000000182 -0.000000491 9 7 -0.000002490 -0.000003330 -0.000001208 10 6 0.000001906 -0.000001029 0.000000764 11 6 0.000002175 -0.000000276 0.000000953 12 6 0.000001044 0.000000388 0.000000485 13 6 0.000000199 0.000000417 0.000000194 14 6 -0.000000047 0.000001118 -0.000000081 15 6 -0.000000792 0.000001326 -0.000000385 16 6 -0.000000189 0.000000855 0.000000034 17 6 -0.000000761 0.000000767 -0.000000233 18 6 -0.000000819 0.000000129 -0.000000558 19 6 -0.000002037 -0.000002775 -0.000000917 20 6 -0.000001106 -0.000000724 -0.000000516 21 6 -0.000001193 -0.000000889 -0.000000416 22 6 -0.000001596 -0.000001559 -0.000000719 23 6 -0.000001740 -0.000002131 -0.000000754 24 6 -0.000001719 -0.000001835 -0.000000824 25 6 -0.000001380 -0.000001168 -0.000000790 26 6 0.000000574 0.000000713 0.000000320 27 6 0.000000323 0.000000390 0.000000236 28 6 0.000000636 0.000000736 0.000000114 29 6 0.000001065 0.000001267 0.000000557 30 6 0.000001332 0.000001615 0.000000650 31 6 0.000001163 0.000001360 0.000000408 32 1 0.000001945 -0.000001868 0.000000940 33 1 0.000002184 0.000000570 0.000001012 34 1 -0.000000342 -0.000000354 -0.000000183 35 1 0.000000225 0.000001597 0.000000114 36 1 -0.000000714 0.000000746 -0.000000346 37 1 -0.000000962 -0.000000536 -0.000000451 38 1 -0.000001555 -0.000001736 -0.000000722 39 1 -0.000001925 -0.000002259 -0.000000946 40 1 -0.000001381 -0.000001006 -0.000000637 41 1 0.000000019 -0.000000112 0.000000032 42 1 0.000001262 0.000001479 0.000000606 43 1 0.000001696 0.000002114 0.000000789 44 1 0.000001254 0.000000740 0.000000593 45 1 0.000000713 -0.000000153 0.000000318 46 1 -0.000001082 0.000000823 -0.000000509 47 1 -0.000001054 0.000001783 -0.000000509 48 1 -0.000000601 0.000001548 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001115 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 0.000000061 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= 7.91D-11 DEPred=-2.43D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.27552374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Quartic linear search produced a step of -0.90497. Iteration 1 RMS(Cart)= 0.00003903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 -0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 -0.00000 0.00000 0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 -0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 0.00000 2.77066 R32 2.69794 -0.00000 -0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 -0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 -0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 -0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 -0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 -0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 -0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 -0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 -0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 0.00000 0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 0.00000 -0.00000 1.97308 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -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 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.780350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092311 6.695102 2 9 0 -1.721946 11.017708 3.033568 3 9 0 2.311677 9.208269 -0.085588 4 8 0 1.182233 8.320716 4.471591 5 7 0 1.081380 11.279532 4.988726 6 7 0 2.355796 11.068391 5.374963 7 7 0 2.181693 13.006228 4.224079 8 7 0 -0.474765 7.323552 6.509810 9 7 0 3.565061 4.010537 12.040678 10 6 0 2.971520 12.130623 4.894061 11 6 0 0.999573 12.431909 4.301568 12 6 0 0.044967 10.310221 5.235651 13 6 0 0.064274 9.133273 4.230943 14 6 0 -1.252582 8.310141 4.388832 15 6 0 -1.247083 7.079949 3.480824 16 6 0 -1.420929 7.886522 5.817140 17 6 0 -2.169437 7.369986 8.065345 18 6 0 -0.874235 7.027273 7.792969 19 6 0 2.814064 4.523572 11.322366 20 6 0 0.071304 6.388396 8.713539 21 6 0 -0.192564 6.308587 10.084387 22 6 0 0.700484 5.696685 10.942105 23 6 0 1.887083 5.154645 10.438771 24 6 0 2.164388 5.234388 9.071832 25 6 0 1.261882 5.845964 8.221761 26 6 0 0.183828 9.635114 2.804463 27 6 0 1.217015 9.191702 1.985633 28 6 0 1.306607 9.651804 0.684945 29 6 0 0.400633 10.547849 0.149008 30 6 0 -0.631537 11.001401 0.958244 31 6 0 -0.717791 10.539228 2.255857 32 1 0 4.028143 12.282159 5.038560 33 1 0 0.071176 12.800425 3.897897 34 1 0 1.026352 7.880753 5.322889 35 1 0 -2.084116 8.960746 4.117926 36 1 0 -2.727426 7.222490 8.973534 37 1 0 -1.096422 6.741396 10.489466 38 1 0 0.491418 5.641112 12.000456 39 1 0 3.081913 4.815713 8.684650 40 1 0 1.469421 5.903018 7.163672 41 1 0 1.944187 8.496020 2.372373 42 1 0 0.507745 10.882994 -0.871668 43 1 0 -1.364383 11.708308 0.598525 44 1 0 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6.230964 9.481422 5.005262 5.942891 18 C 2.538949 6.268500 8.773736 4.115047 5.456182 19 C 8.173508 11.465311 12.342616 8.000894 9.421262 20 C 3.976223 7.543762 9.507659 4.791884 6.230385 21 C 4.690740 8.615618 10.867740 6.119005 7.231804 22 C 6.061744 9.834959 11.684912 6.998942 8.170434 23 C 6.750408 10.111262 11.286021 6.791764 8.238105 24 C 6.282667 9.220142 9.983574 5.626035 7.374851 25 C 4.970315 7.909963 9.023259 4.493831 6.325247 26 C 5.199207 2.365593 3.614185 2.346011 2.877624 27 C 6.351654 3.615239 2.342758 2.634353 3.660055 28 C 7.500375 4.068644 1.341868 4.015713 4.606817 29 C 7.731750 3.612035 2.345548 4.925012 4.941827 30 C 6.820817 2.344404 3.601030 4.776970 4.388193 31 C 5.519010 1.357241 4.053578 3.666246 3.354645 32 H 8.264872 6.219513 6.217069 4.910569 3.113062 33 H 6.230799 2.672157 5.813052 4.650953 2.126861 34 H 4.165288 4.757586 5.715416 0.970864 3.415610 35 H 2.839517 2.353315 6.087182 3.347201 4.019381 36 H 2.444968 7.120243 10.554788 6.062922 6.844362 37 H 4.413351 8.617920 11.381229 6.625809 7.456249 38 H 6.757349 10.686994 12.732258 8.021304 9.016883 39 H 7.105372 9.668326 9.838947 5.800319 7.709925 40 H 4.910265 7.307710 8.011606 3.629744 5.812733 41 H 6.505543 4.498513 2.585328 2.240093 3.916335 42 H 8.755659 4.498949 2.583950 5.964111 5.901739 43 H 7.252862 2.556210 4.497958 5.741225 5.043756 44 H 3.699609 2.319879 6.397016 3.345311 2.052568 45 H 3.617277 3.891601 6.706827 2.576926 2.053897 46 H 4.227871 4.804231 5.416283 2.555833 5.204301 47 H 3.541573 4.577815 6.406881 3.897639 5.934005 48 H 4.647249 3.726994 4.682564 3.260520 5.183351 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829469 6.676387 0.000000 9 N 9.783016 11.997308 7.608335 0.000000 10 C 1.318605 1.356241 6.131513 10.833384 0.000000 11 C 2.202430 1.316531 5.757196 11.721564 2.080961 12 C 2.436013 3.585712 3.288433 9.918945 3.463417 13 C 3.210068 4.413988 2.959542 9.974462 4.227991 14 C 4.647665 5.820191 2.465137 10.012344 5.717900 15 C 5.698787 6.886924 3.135375 10.288300 6.730762 16 C 4.958172 6.459731 1.300751 8.866554 6.177222 17 C 6.433824 8.090419 2.300816 7.744265 7.690913 18 C 5.710560 7.604182 1.376174 6.844785 7.016957 19 C 8.855296 11.078855 6.466605 1.158954 9.960678 20 C 6.186061 8.270713 2.455428 5.378700 7.481499 21 C 7.164395 9.210793 3.726579 4.819529 8.417067 22 C 7.911281 10.037693 4.865506 3.500823 9.117675 23 C 7.799630 10.017811 5.071412 2.586639 8.976863 24 C 6.909347 9.159831 4.230094 3.503390 8.103288 25 C 6.047698 8.252084 2.851313 4.822609 7.313917 26 C 3.657758 4.167875 4.416634 11.330325 4.285465 27 C 4.038111 4.526793 5.178831 11.552564 4.491603 28 C 5.010368 4.954131 6.520974 12.879332 5.160731 29 C 5.603947 5.081536 7.184860 13.934198 5.624070 30 C 5.332546 4.753870 6.661159 13.758778 5.454157 31 C 4.410869 4.285673 5.338141 12.518361 4.806628 32 H 2.093596 2.144069 6.857736 10.847296 1.077169 33 H 3.225082 2.145468 6.092313 12.480955 3.138945 34 H 3.454153 5.367746 1.993140 8.157959 4.693502 35 H 5.072980 5.879993 3.315347 10.917316 6.017471 36 H 7.319823 8.950329 3.339854 7.701910 8.556275 37 H 7.536501 9.447181 4.069769 5.620789 8.769291 38 H 8.765182 10.843154 5.823341 3.479609 9.938083 39 H 7.111769 9.369719 4.865095 3.484920 8.239457 40 H 5.537709 7.720371 2.495057 5.635458 6.796358 41 H 3.975180 4.881312 4.934004 10.780673 4.541438 42 H 6.516905 5.768610 8.253555 14.943445 6.392996 43 H 6.087986 5.234873 7.413555 14.645066 6.118009 44 H 3.279277 3.905403 3.766915 10.645127 4.105478 45 H 2.600895 4.193050 2.688224 8.939094 3.801598 46 H 5.621118 7.058341 2.928419 9.534940 6.702695 47 H 6.657408 7.844356 3.442930 10.479383 7.722574 48 H 5.897783 6.796857 4.135517 11.231565 6.774514 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862129 3.896597 2.549211 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059157 4.642815 4.775069 3.904005 4.685370 18 C 6.701576 4.261755 4.243120 3.657464 4.328555 19 C 10.729667 8.843150 8.893760 8.885359 9.193354 20 C 7.539974 5.241861 5.256241 4.914149 5.440376 21 C 8.506307 6.291243 6.504431 6.129372 6.731571 22 C 9.463056 7.367363 7.566677 7.320519 7.834357 23 C 9.560936 7.552867 7.595343 7.511085 7.870376 24 C 8.713008 6.706140 6.560944 6.562502 6.804675 25 C 7.668858 5.507025 5.307287 5.204425 5.504008 26 C 3.275488 2.527000 1.516899 2.515761 3.005635 27 C 3.988706 3.631446 2.524607 3.556885 3.573077 28 C 4.572004 4.768038 3.792937 4.697691 4.577414 29 C 4.599148 5.104597 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703201 31 C 3.273608 3.084383 2.547411 3.131200 3.707736 32 H 3.120548 4.448940 5.126401 6.639664 7.570835 33 H 1.077347 2.826904 3.682251 4.707016 5.885202 34 H 4.664422 2.621649 1.920090 2.500075 3.033644 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928166 5.584981 5.825534 4.937371 5.690482 37 H 8.664018 6.453050 6.799809 6.301038 7.018432 38 H 10.278424 8.231797 8.528949 8.252397 8.813442 39 H 9.030724 7.162978 6.898041 7.032277 7.137701 40 H 7.144144 5.016948 4.583653 4.572010 4.725243 41 H 4.483894 3.885450 2.719273 3.784177 3.663076 42 H 5.422491 6.151551 5.412470 6.114834 6.040428 43 H 4.452461 5.044190 4.676144 5.091804 5.453725 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207090 46 H 6.166497 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688516 3.499409 2.165259 1.088569 48 H 5.812569 4.236034 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709270 1.398292 22 C 5.963309 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195791 4.258154 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447905 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192377 5.727611 10.276218 6.743220 27 C 4.831427 7.193720 6.540890 10.560142 7.378069 28 C 6.074134 8.471121 7.884685 11.904870 8.754092 29 C 6.521386 8.909123 8.511750 12.921319 9.526841 30 C 5.825331 8.127927 7.909872 12.698404 9.050879 31 C 4.495997 6.775066 6.558804 11.439567 7.717106 32 H 7.044161 8.467636 7.696357 10.057628 7.993653 33 H 5.482364 7.202613 7.028134 11.452181 8.019010 34 H 2.496698 4.242053 3.231401 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690561 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821541 2.724491 2.720696 4.572129 2.154556 38 H 6.850718 5.055121 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396753 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854061 7.113352 6.283596 9.830534 6.939752 42 H 7.578838 9.968888 9.583966 13.944742 10.595664 43 H 6.468631 8.673093 8.597229 13.567631 9.808981 44 H 3.048894 4.665105 4.601955 9.545451 5.747028 45 H 2.623878 3.921963 3.447468 7.860584 4.309538 46 H 2.745582 4.788902 4.146487 8.476575 5.019925 47 H 2.700005 4.528846 4.396398 9.376458 5.559550 48 H 3.427346 5.714998 5.377458 10.154011 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382448 0.000000 26 C 8.012786 9.055351 9.014340 7.910052 6.698281 27 C 8.711435 9.628102 9.391611 8.171418 7.077095 28 C 10.088317 11.009982 10.756325 9.517838 8.443342 29 C 10.818271 11.837004 11.712190 10.533778 9.381834 30 C 10.271402 11.383839 11.419649 10.339533 9.106165 31 C 8.914038 10.045528 10.136034 9.105262 7.844606 32 H 8.885849 9.449531 9.194991 8.331383 7.694776 33 H 8.971409 10.023972 10.224407 9.401918 8.275150 34 H 5.160361 6.037543 5.860441 4.727890 3.549549 35 H 6.797836 8.060863 8.379135 7.515100 6.143210 36 H 2.914573 4.237207 5.264655 5.281294 4.286557 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861398 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731255 7.454494 6.457838 42 H 11.893308 12.903495 12.753140 11.555276 10.422612 43 H 10.977783 12.140549 12.261850 11.232132 9.968855 44 H 6.694170 7.868491 8.214051 7.466071 6.219094 45 H 5.285902 6.338317 6.570772 5.815817 4.650882 46 H 6.373840 7.347602 7.216193 6.058006 4.837752 47 H 6.757770 7.899559 8.039799 7.069648 5.768728 48 H 7.786296 8.873257 8.855651 7.735904 6.465824 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174630 5.174334 5.768838 6.330433 6.324709 33 H 3.350743 4.241766 4.665101 4.385979 3.517365 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706201 3.936684 4.874415 4.944207 4.032102 36 H 7.235578 8.262395 9.532875 9.935543 9.105921 37 H 8.310952 9.147195 10.505887 11.120042 10.450261 38 H 10.030600 10.650346 12.032912 12.827359 12.325753 39 H 8.136468 8.216080 9.514976 10.625621 10.571178 40 H 5.880815 6.139319 7.486909 8.480700 8.301498 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359569 3.615945 4.721682 5.487567 5.324598 47 H 3.997811 4.616202 5.527937 5.915381 5.449043 48 H 2.664455 3.042319 3.799660 4.217373 3.951512 31 32 33 34 35 31 C 0.000000 32 H 5.771060 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335163 5.210195 0.000000 35 H 2.797454 7.017054 4.408721 3.506185 0.000000 36 H 7.756710 9.312463 8.044104 5.277439 5.197337 37 H 9.075197 9.309865 9.029059 5.700686 6.818914 38 H 10.973191 10.250850 10.820528 7.063430 8.932392 39 H 9.408813 8.362843 9.784333 4.992117 8.045131 40 H 7.096829 7.194206 7.758517 2.737923 5.590518 41 H 3.357738 5.078019 4.935919 3.150638 4.414765 42 H 3.376615 7.020090 5.159058 6.903256 5.942123 43 H 2.128750 7.008748 3.760239 6.533407 4.522531 44 H 2.962870 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380895 3.252345 46 H 4.351815 7.433071 6.367165 2.574653 3.053682 47 H 4.501209 8.585473 6.689742 3.864957 2.512795 48 H 3.200028 7.614901 5.754166 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278087 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757114 4.283379 4.941616 2.468955 0.000000 41 H 8.186645 8.843710 10.146971 7.394858 5.468601 42 H 10.990615 12.198425 13.898531 11.608680 9.502193 43 H 9.597979 11.071257 13.048329 11.517935 9.210482 44 H 5.527597 6.688051 8.668033 8.014671 5.811879 45 H 4.821158 5.458730 7.180133 6.351075 4.310295 46 H 5.805924 6.817160 8.371356 6.278933 3.955918 47 H 5.431199 6.953923 8.829536 7.477574 5.104199 48 H 6.719107 8.079157 9.864357 7.988277 5.618659 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475074 7.182253 6.118874 1.768489 0.000000 46 H 3.380062 6.439964 6.187649 4.649093 4.322116 47 H 4.729276 6.819614 6.074928 4.773345 4.901180 48 H 3.322475 5.107262 4.707022 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676643811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278357533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-97369.chk" B after Tr= -0.000057 -0.000003 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000061 -0.000004 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1358 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3001 1499. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000208 0.000001438 -0.000000101 2 9 0.000001338 0.000001680 0.000000621 3 9 0.000000394 0.000000328 0.000000152 4 8 -0.000000132 -0.000000244 -0.000000089 5 7 0.000001429 -0.000000252 0.000000656 6 7 0.000001371 -0.000001065 0.000000570 7 7 0.000002352 -0.000000610 0.000001138 8 7 -0.000000574 0.000000251 -0.000000237 9 7 -0.000002407 -0.000003346 -0.000001127 10 6 0.000001931 -0.000001307 0.000000919 11 6 0.000002120 -0.000000073 0.000001008 12 6 0.000000889 0.000000151 0.000000466 13 6 0.000000363 0.000000474 0.000000159 14 6 -0.000000144 0.000001055 -0.000000067 15 6 -0.000000731 0.000001381 -0.000000358 16 6 -0.000000310 0.000000841 -0.000000180 17 6 -0.000000660 0.000000595 -0.000000324 18 6 -0.000000788 0.000000087 -0.000000359 19 6 -0.000002091 -0.000002816 -0.000000954 20 6 -0.000001144 -0.000000698 -0.000000562 21 6 -0.000001140 -0.000000780 -0.000000572 22 6 -0.000001500 -0.000001579 -0.000000697 23 6 -0.000001826 -0.000002036 -0.000000873 24 6 -0.000001736 -0.000001866 -0.000000823 25 6 -0.000001509 -0.000001260 -0.000000657 26 6 0.000000587 0.000000733 0.000000291 27 6 0.000000374 0.000000402 0.000000153 28 6 0.000000565 0.000000677 0.000000357 29 6 0.000001095 0.000001291 0.000000477 30 6 0.000001336 0.000001632 0.000000598 31 6 0.000001043 0.000001366 0.000000551 32 1 0.000001991 -0.000001837 0.000000934 33 1 0.000002272 0.000000521 0.000001065 34 1 -0.000000341 -0.000000329 -0.000000134 35 1 0.000000217 0.000001625 0.000000086 36 1 -0.000000705 0.000000716 -0.000000340 37 1 -0.000000941 -0.000000473 -0.000000443 38 1 -0.000001529 -0.000001710 -0.000000716 39 1 -0.000001977 -0.000002269 -0.000000917 40 1 -0.000001390 -0.000001023 -0.000000664 41 1 -0.000000011 -0.000000082 -0.000000015 42 1 0.000001254 0.000001490 0.000000594 43 1 0.000001693 0.000002115 0.000000795 44 1 0.000001192 0.000000738 0.000000559 45 1 0.000000755 -0.000000094 0.000000370 46 1 -0.000001091 0.000000815 -0.000000506 47 1 -0.000001077 0.000001781 -0.000000514 48 1 -0.000000599 0.000001564 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003346 RMS 0.000001113 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 0.000000024 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.91D-11 DEPred=-2.78D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.22505669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50498 0.49502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 -0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 0.00000 0.00000 2.49180 R11 2.56292 0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 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-0.00000 0.00000 0.00000 0.00062 D98 -3.13372 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00538 -0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 0.00000 0.00000 -0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 -0.00000 0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 -0.00000 0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 -0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 -0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D112 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 0.00000 -0.00000 0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 -0.00000 0.00000 0.00000 3.12053 D122 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 -0.00000 -0.00000 -0.00000 -3.13590 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 0.000016 0.000004 NO Predicted change in Energy=-1.578504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092286 6.695092 2 9 0 -1.721944 11.017710 3.033573 3 9 0 2.311678 9.208277 -0.085588 4 8 0 1.182234 8.320714 4.471589 5 7 0 1.081381 11.279531 4.988728 6 7 0 2.355798 11.068387 5.374955 7 7 0 2.181689 13.006231 4.224084 8 7 0 -0.474763 7.323555 6.509810 9 7 0 3.565060 4.010548 12.040686 10 6 0 2.971520 12.130621 4.894056 11 6 0 0.999570 12.431911 4.301576 12 6 0 0.044969 10.310218 5.235654 13 6 0 0.064275 9.133272 4.230943 14 6 0 -1.252581 8.310140 4.388831 15 6 0 -1.247082 7.079950 3.480819 16 6 0 -1.420929 7.886516 5.817137 17 6 0 -2.169444 7.369962 8.065336 18 6 0 -0.874236 7.027265 7.792965 19 6 0 2.814064 4.523581 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192553 6.308613 10.084389 22 6 0 0.700495 5.696714 10.942110 23 6 0 1.887083 5.154651 10.438774 24 6 0 2.164377 5.234367 9.071831 25 6 0 1.261871 5.845940 8.221758 26 6 0 0.183829 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306608 9.651810 0.684946 29 6 0 0.400634 10.547856 0.149011 30 6 0 -0.631536 11.001407 0.958248 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028144 12.282157 5.038550 33 1 0 0.071170 12.800429 3.897912 34 1 0 1.026355 7.880753 5.322889 35 1 0 -2.084115 8.960746 4.117925 36 1 0 -2.727436 7.222453 8.973520 37 1 0 -1.096400 6.741444 10.489469 38 1 0 0.491439 5.641163 12.000464 39 1 0 3.081894 4.815674 8.684649 40 1 0 1.469401 5.902974 7.163666 41 1 0 1.944188 8.496023 2.372372 42 1 0 0.507745 10.883004 -0.871664 43 1 0 -1.364383 11.708314 0.598532 44 1 0 -0.909878 10.827896 5.198373 45 1 0 0.190828 9.913832 6.237838 46 1 0 -0.389458 6.452573 3.715211 47 1 0 -2.156669 6.498620 3.621128 48 1 0 -1.184053 7.378481 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832634 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778207 0.000000 5 N 5.378419 3.427800 5.617152 3.005362 0.000000 6 N 6.183122 4.702406 5.768837 3.121384 1.348293 7 N 7.488905 4.539811 5.745835 4.797316 2.185601 8 N 2.551585 5.223645 7.403762 2.809681 4.514977 9 N 9.329650 12.576996 13.252693 9.030317 10.427698 10 C 7.350862 5.169969 5.811398 4.230298 2.075077 11 C 6.306629 3.318800 5.600058 4.118763 1.344191 12 C 3.965641 2.910616 5.887941 2.415635 1.440378 13 C 3.993360 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753787 3.991425 5.469351 2.902187 5.033091 16 C 1.732903 4.200382 7.107851 2.962344 4.296552 17 C 1.712920 6.230967 9.481424 5.005266 5.942903 18 C 2.538949 6.268498 8.773736 4.115048 5.456184 19 C 8.173507 11.465307 12.342621 8.000895 9.421257 20 C 3.976222 7.543759 9.507661 4.791884 6.230384 21 C 4.690739 8.615604 10.867734 6.118997 7.231784 22 C 6.061743 9.834946 11.684909 6.998935 8.170415 23 C 6.750406 10.111258 11.286025 6.791765 8.238101 24 C 6.282665 9.220147 9.983586 5.626044 7.374864 25 C 4.970313 7.909970 9.023269 4.493842 6.325265 26 C 5.199211 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731752 3.612035 2.345549 4.925011 4.941823 30 C 6.820820 2.344404 3.601030 4.776969 4.388189 31 C 5.519015 1.357241 4.053578 3.666246 3.354642 32 H 8.264890 6.219507 6.217056 4.910569 3.113062 33 H 6.230811 2.672158 5.813062 4.650958 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415609 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120250 10.554790 6.062927 6.844380 37 H 4.413351 8.617896 11.381216 6.625794 7.456213 38 H 6.757349 10.686975 12.732251 8.021294 9.016854 39 H 7.105370 9.668338 9.838965 5.800335 7.709950 40 H 4.910262 7.307727 8.011625 3.629767 5.812768 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755660 4.498949 2.583950 5.964110 5.901735 43 H 7.252866 2.556210 4.497958 5.741225 5.043752 44 H 3.699623 2.319879 6.397016 3.345311 2.052568 45 H 3.617295 3.891601 6.706827 2.576926 2.053897 46 H 4.227863 4.804230 5.416282 2.555831 5.204300 47 H 3.541560 4.577814 6.406880 3.897638 5.934004 48 H 4.647243 3.726993 4.682562 3.260519 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676383 0.000000 9 N 9.783015 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833383 0.000000 11 C 2.202429 1.316532 5.757191 11.721558 2.080961 12 C 2.436013 3.585712 3.288427 9.918939 3.463417 13 C 3.210064 4.413990 2.959539 9.974461 4.227990 14 C 4.647663 5.820192 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288307 6.730759 16 C 4.958175 6.459733 1.300751 8.866554 6.177225 17 C 6.433841 8.090432 2.300817 7.744263 7.690930 18 C 5.710566 7.604185 1.376174 6.844784 7.016962 19 C 8.855296 11.078851 6.466605 1.158954 9.960677 20 C 6.186064 8.270713 2.455428 5.378699 7.481502 21 C 7.164378 9.210770 3.726576 4.819529 8.417048 22 C 7.911265 10.037672 4.865503 3.500823 9.117657 23 C 7.799631 10.017808 5.071412 2.586639 8.976863 24 C 6.909366 9.159849 4.230097 3.503390 8.103309 25 C 6.047720 8.252105 2.851317 4.822609 7.313940 26 C 3.657750 4.167875 4.416632 11.330325 4.285460 27 C 4.038101 4.526794 5.178830 11.552567 4.491596 28 C 5.010357 4.954130 6.520974 12.879336 5.160722 29 C 5.603937 5.081533 7.184859 13.934200 5.624060 30 C 5.332537 4.753866 6.661157 13.758777 5.454148 31 C 4.410862 4.285670 5.338138 12.518359 4.806621 32 H 2.093596 2.144069 6.857734 10.847298 1.077169 33 H 3.225081 2.145468 6.092307 12.480947 3.138945 34 H 3.454149 5.367746 1.993139 8.157960 4.693501 35 H 5.072978 5.879992 3.315346 10.917315 6.017469 36 H 7.319847 8.950349 3.339854 7.701905 8.556299 37 H 7.536469 9.447141 4.069763 5.620790 8.769256 38 H 8.765156 10.843120 5.823338 3.479608 9.938053 39 H 7.111801 9.369751 4.865099 3.484919 8.239492 40 H 5.537751 7.720412 2.495065 5.635458 6.796402 41 H 3.975172 4.881314 4.934004 10.780677 4.541433 42 H 6.516895 5.768607 8.253554 14.943447 6.392986 43 H 6.087978 5.234868 7.413552 14.645064 6.118000 44 H 3.279277 3.905403 3.766909 10.645119 4.105479 45 H 2.600897 4.193050 2.688218 8.939086 3.801599 46 H 5.621115 7.058342 2.928425 9.534949 6.702693 47 H 6.657406 7.844356 3.442936 10.479391 7.722572 48 H 5.897777 6.796856 4.135520 11.231572 6.774509 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059168 4.642825 4.775073 3.904005 4.685366 18 C 6.701577 4.261755 4.243120 3.657464 4.328555 19 C 10.729662 8.843144 8.893759 8.885360 9.193360 20 C 7.539972 5.241858 5.256239 4.914149 5.440379 21 C 8.506283 6.291224 6.504421 6.129368 6.731577 22 C 9.463034 7.367345 7.566668 7.320517 7.834364 23 C 9.560930 7.552862 7.595342 7.511086 7.870381 24 C 8.713022 6.706148 6.560951 6.562505 6.804678 25 C 7.668875 5.507037 5.307296 5.204429 5.504010 26 C 3.275491 2.526999 1.516899 2.515761 3.005633 27 C 3.988709 3.631446 2.524607 3.556884 3.573075 28 C 4.572007 4.768037 3.792937 4.697690 4.577412 29 C 4.599150 5.104596 4.333169 5.071150 5.083531 30 C 3.985560 4.385385 3.832051 4.404261 4.703199 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885204 34 H 4.664422 2.621647 1.920090 2.500077 3.033648 35 H 4.646700 2.757424 2.158267 1.090012 2.154976 36 H 7.928183 5.584995 5.825540 4.937371 5.690476 37 H 8.663978 6.453018 6.799790 6.301030 7.018437 38 H 10.278391 8.231772 8.528935 8.252393 8.813450 39 H 9.030751 7.162995 6.898055 7.032284 7.137704 40 H 7.144180 5.016975 4.583673 4.572017 4.725242 41 H 4.483899 3.885450 2.719273 3.784177 3.663075 42 H 5.422492 6.151551 5.412470 6.114833 6.040426 43 H 4.452460 5.044189 4.676144 5.091803 5.453723 44 H 2.650113 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841493 4.207092 46 H 6.166499 4.169161 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219748 0.000000 21 C 4.712550 3.018466 2.496353 3.709270 1.398292 22 C 5.963307 4.394558 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427686 2.792063 24 C 5.520992 4.935160 3.752753 2.447905 2.416839 25 C 4.140480 3.757797 2.478376 3.711030 1.397696 26 C 3.835236 6.192381 5.727610 10.276218 6.743219 27 C 4.831427 7.193722 6.540890 10.560144 7.378069 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909125 8.511750 12.921320 9.526841 30 C 5.825331 8.127930 7.909871 12.698403 9.050877 31 C 4.495996 6.775069 6.558803 11.439565 7.717105 32 H 7.044164 8.467655 7.696364 10.057629 7.993657 33 H 5.482364 7.202620 7.028133 11.452174 8.019005 34 H 2.496700 4.242057 3.231403 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776739 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821535 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055123 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583195 2.142991 41 H 4.854061 7.113355 6.283597 9.830538 6.939753 42 H 7.578837 9.968890 9.583965 13.944744 10.595663 43 H 6.468630 8.673095 8.597228 13.567629 9.808979 44 H 3.048894 4.665114 4.601953 9.545444 5.747023 45 H 2.623882 3.921977 3.447470 7.860576 4.309534 46 H 2.745582 4.788898 4.146488 8.476583 5.019929 47 H 2.700005 4.528839 4.396399 9.376466 5.559554 48 H 3.427346 5.714995 5.377458 10.154018 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012776 9.055342 9.014340 7.910060 6.698290 27 C 8.711427 9.628096 9.391613 8.171428 7.077105 28 C 10.088310 11.009976 10.756327 9.517848 8.443352 29 C 10.818262 11.836996 11.712191 10.533788 9.381844 30 C 10.271391 11.383829 11.419648 10.339541 9.106174 31 C 8.914026 10.045518 10.136032 9.105269 7.844614 32 H 8.885832 9.449515 9.194994 8.331406 7.694802 33 H 8.971384 10.023949 10.224399 9.401928 8.275164 34 H 5.160353 6.037537 5.860441 4.727898 3.549559 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264652 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296122 9.100731 8.731258 7.454505 6.457849 42 H 11.893300 12.903488 12.753141 11.555286 10.422622 43 H 10.977771 12.140538 12.261847 11.232139 9.968863 44 H 6.694149 7.868472 8.214043 7.466076 6.219103 45 H 5.285881 6.338298 6.570765 5.815824 4.650895 46 H 6.373848 7.347612 7.216200 6.058010 4.837754 47 H 6.757781 7.899571 8.039806 7.069650 5.768726 48 H 7.786300 8.873263 8.855657 7.735908 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174623 5.174324 5.768826 6.330420 6.324698 33 H 3.350750 4.241775 4.665110 4.385987 3.517371 34 H 3.182782 3.590575 4.972495 5.854398 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235582 8.262398 9.532877 9.935547 9.105925 37 H 8.310933 9.147179 10.505872 11.120024 10.450241 38 H 10.030587 10.650336 12.032902 12.827346 12.325738 39 H 8.136483 8.216096 9.514994 10.625638 10.571193 40 H 5.880834 6.139339 7.486928 8.480718 8.301515 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359568 3.615943 4.721680 5.487565 5.324597 47 H 3.997809 4.616200 5.527935 5.915379 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771052 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335161 5.210197 0.000000 35 H 2.797453 7.017052 4.408721 3.506186 0.000000 36 H 7.756716 9.312489 8.044117 5.277443 5.197338 37 H 9.075176 9.309832 9.029017 5.700671 6.818903 38 H 10.973176 10.250821 10.820493 7.063420 8.932386 39 H 9.408827 8.362882 9.784356 4.992131 8.045137 40 H 7.096847 7.194252 7.758549 2.737948 5.590526 41 H 3.357738 5.078011 4.935927 3.150639 4.414765 42 H 3.376615 7.020076 5.159066 6.903257 5.942122 43 H 2.128750 7.008737 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528478 2.456104 45 H 4.131931 4.666074 3.717797 2.380892 3.252347 46 H 4.351814 7.433067 6.367169 2.574656 3.053682 47 H 4.501208 8.585470 6.689744 3.864961 2.512795 48 H 3.200027 7.614894 5.754169 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757104 4.283379 4.941616 2.468956 0.000000 41 H 8.186648 8.843697 10.146963 7.394875 5.468621 42 H 10.990618 12.198407 13.898519 11.608697 9.502210 43 H 9.597984 11.071235 13.048312 11.517949 9.210499 44 H 5.527610 6.688017 8.668006 8.014685 5.811902 45 H 4.821176 5.458696 7.180106 6.351091 4.310324 46 H 5.805917 6.817168 8.371367 6.278936 3.955915 47 H 5.431188 6.953937 8.829551 7.477572 5.104190 48 H 6.719102 8.079160 9.864363 7.988282 5.618660 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233621 4.705342 0.000000 45 H 4.475074 7.182252 6.118874 1.768489 0.000000 46 H 3.380060 6.439962 6.187648 4.649092 4.322117 47 H 4.729275 6.819612 6.074926 4.773345 4.901182 48 H 3.322474 5.107260 4.707020 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675728773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277442543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000031 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1368 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3122 415. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 0.000001407 -0.000000103 2 9 0.000001319 0.000001708 0.000000616 3 9 0.000000373 0.000000336 0.000000176 4 8 -0.000000111 -0.000000195 -0.000000013 5 7 0.000001502 -0.000000326 0.000000655 6 7 0.000001327 -0.000001029 0.000000686 7 7 0.000002435 -0.000000737 0.000001082 8 7 -0.000000689 0.000000176 -0.000000362 9 7 -0.000002428 -0.000003335 -0.000001149 10 6 0.000001895 -0.000001215 0.000000893 11 6 0.000002018 -0.000000016 0.000001047 12 6 0.000000990 0.000000212 0.000000433 13 6 0.000000322 0.000000470 0.000000145 14 6 -0.000000117 0.000001148 -0.000000049 15 6 -0.000000767 0.000001309 -0.000000354 16 6 -0.000000324 0.000000786 -0.000000152 17 6 -0.000000642 0.000000690 -0.000000281 18 6 -0.000000809 0.000000060 -0.000000398 19 6 -0.000002043 -0.000002837 -0.000000918 20 6 -0.000001120 -0.000000675 -0.000000485 21 6 -0.000001197 -0.000000885 -0.000000541 22 6 -0.000001562 -0.000001537 -0.000000699 23 6 -0.000001810 -0.000002057 -0.000000829 24 6 -0.000001739 -0.000001872 -0.000000871 25 6 -0.000001414 -0.000001164 -0.000000710 26 6 0.000000578 0.000000765 0.000000280 27 6 0.000000362 0.000000403 0.000000170 28 6 0.000000603 0.000000688 0.000000251 29 6 0.000001071 0.000001296 0.000000519 30 6 0.000001319 0.000001631 0.000000626 31 6 0.000001098 0.000001343 0.000000466 32 1 0.000001988 -0.000001862 0.000000948 33 1 0.000002251 0.000000540 0.000001059 34 1 -0.000000328 -0.000000328 -0.000000167 35 1 0.000000236 0.000001601 0.000000114 36 1 -0.000000679 0.000000755 -0.000000328 37 1 -0.000000947 -0.000000506 -0.000000453 38 1 -0.000001538 -0.000001728 -0.000000708 39 1 -0.000001943 -0.000002262 -0.000000923 40 1 -0.000001389 -0.000001021 -0.000000641 41 1 -0.000000005 -0.000000085 -0.000000001 42 1 0.000001261 0.000001487 0.000000591 43 1 0.000001695 0.000002113 0.000000792 44 1 0.000001236 0.000000700 0.000000573 45 1 0.000000732 -0.000000104 0.000000332 46 1 -0.000001107 0.000000818 -0.000000523 47 1 -0.000001076 0.000001776 -0.000000514 48 1 -0.000000600 0.000001558 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 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= -1.77D-11 DEPred=-1.58D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.55813827D-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= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 -0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 -0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 -0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 -0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A80 2.08286 -0.00000 0.00000 0.00000 0.00000 2.08286 A81 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A82 2.05660 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A83 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14288 -0.00000 0.00000 0.00000 0.00000 3.14288 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D3 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 -0.00000 -0.00000 -3.11576 D5 1.20418 0.00000 0.00000 0.00000 0.00000 1.20418 D6 -0.89368 -0.00000 0.00000 0.00000 0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 0.00000 0.00000 -2.97416 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 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-0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.393577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092295 6.695097 2 9 0 -1.721944 11.017711 3.033571 3 9 0 2.311675 9.208269 -0.085588 4 8 0 1.182232 8.320715 4.471590 5 7 0 1.081383 11.279531 4.988726 6 7 0 2.355799 11.068388 5.374958 7 7 0 2.181696 13.006227 4.224079 8 7 0 -0.474764 7.323556 6.509812 9 7 0 3.565063 4.010545 12.040682 10 6 0 2.971524 12.130619 4.894057 11 6 0 0.999575 12.431909 4.301571 12 6 0 0.044969 10.310221 5.235653 13 6 0 0.064274 9.133273 4.230944 14 6 0 -1.252583 8.310142 4.388833 15 6 0 -1.247085 7.079952 3.480823 16 6 0 -1.420930 7.886520 5.817139 17 6 0 -2.169443 7.369969 8.065340 18 6 0 -0.874237 7.027268 7.792968 19 6 0 2.814066 4.523579 11.322369 20 6 0 0.071303 6.388395 8.713538 21 6 0 -0.192563 6.308592 10.084388 22 6 0 0.700486 5.696692 10.942107 23 6 0 1.887084 5.154650 10.438773 24 6 0 2.164388 5.234387 9.071833 25 6 0 1.261881 5.845961 8.221761 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217014 9.191703 1.985633 28 6 0 1.306606 9.651805 0.684945 29 6 0 0.400633 10.547851 0.149009 30 6 0 -0.631536 11.001403 0.958246 31 6 0 -0.717790 10.539230 2.255859 32 1 0 4.028147 12.282154 5.038553 33 1 0 0.071177 12.800427 3.897903 34 1 0 1.026353 7.880754 5.322890 35 1 0 -2.084116 8.960749 4.117928 36 1 0 -2.727434 7.222464 8.973525 37 1 0 -1.096419 6.741405 10.489466 38 1 0 0.491421 5.641123 12.000458 39 1 0 3.081912 4.815710 8.684652 40 1 0 1.469418 5.903011 7.163671 41 1 0 1.944186 8.496020 2.372373 42 1 0 0.507745 10.882996 -0.871667 43 1 0 -1.364382 11.708311 0.598528 44 1 0 -0.909877 10.827900 5.198370 45 1 0 0.190827 9.913836 6.237837 46 1 0 -0.389463 6.452574 3.715214 47 1 0 -2.156674 6.498623 3.621133 48 1 0 -1.184058 7.378482 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832635 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778207 0.000000 5 N 5.378417 3.427802 5.617153 3.005361 0.000000 6 N 6.183119 4.702409 5.768843 3.121384 1.348293 7 N 7.488904 4.539814 5.745834 4.797314 2.185601 8 N 2.551584 5.223647 7.403761 2.809681 4.514979 9 N 9.329652 12.576998 13.252688 9.030316 10.427699 10 C 7.350860 5.169972 5.811402 4.230297 2.075077 11 C 6.306629 3.318802 5.600056 4.118761 1.344191 12 C 3.965640 2.910617 5.887942 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790597 2.436244 3.824204 15 C 3.753788 3.991425 5.469351 2.902188 5.033091 16 C 1.732903 4.200384 7.107851 2.962344 4.296552 17 C 1.712920 6.230969 9.481423 5.005265 5.942903 18 C 2.538949 6.268501 8.773736 4.115048 5.456185 19 C 8.173508 11.465310 12.342617 8.000894 9.421259 20 C 3.976222 7.543762 9.507659 4.791884 6.230386 21 C 4.690740 8.615616 10.867738 6.119003 7.231801 22 C 6.061744 9.834956 11.684911 6.998940 8.170430 23 C 6.750407 10.111261 11.286021 6.791764 8.238103 24 C 6.282666 9.220143 9.983576 5.626036 7.374851 25 C 4.970314 7.909964 9.023261 4.493833 6.325250 26 C 5.199211 2.365593 3.614185 2.346011 2.877622 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500376 4.068644 1.341868 4.015713 4.606816 29 C 7.731752 3.612035 2.345548 4.925011 4.941826 30 C 6.820821 2.344404 3.601030 4.776969 4.388191 31 C 5.519016 1.357241 4.053578 3.666246 3.354644 32 H 8.264886 6.219511 6.217062 4.910568 3.113062 33 H 6.230812 2.672158 5.813057 4.650955 2.126861 34 H 4.165291 4.757586 5.715417 0.970864 3.415609 35 H 2.839518 2.353315 6.087183 3.347201 4.019381 36 H 2.444969 7.120251 10.554789 6.062925 6.844378 37 H 4.413351 8.617915 11.381225 6.625806 7.456242 38 H 6.757349 10.686990 12.732257 8.021302 9.016878 39 H 7.105371 9.668328 9.838950 5.800322 7.709926 40 H 4.910264 7.307714 8.011609 3.629748 5.812738 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964110 5.901738 43 H 7.252867 2.556210 4.497958 5.741225 5.043755 44 H 3.699623 2.319879 6.397016 3.345311 2.052568 45 H 3.617292 3.891601 6.706827 2.576926 2.053897 46 H 4.227864 4.804230 5.416281 2.555833 5.204300 47 H 3.541562 4.577814 6.406879 3.897639 5.934005 48 H 4.647243 3.726992 4.682562 3.260520 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829466 6.676384 0.000000 9 N 9.783013 11.997304 7.608336 0.000000 10 C 1.318605 1.356241 6.131510 10.833381 0.000000 11 C 2.202429 1.316532 5.757193 11.721559 2.080961 12 C 2.436013 3.585712 3.288430 9.918942 3.463417 13 C 3.210066 4.413989 2.959540 9.974461 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698785 6.886923 3.135378 10.288305 6.730760 16 C 4.958174 6.459733 1.300751 8.866555 6.177225 17 C 6.433838 8.090432 2.300817 7.744265 7.690927 18 C 5.710565 7.604186 1.376174 6.844785 7.016961 19 C 8.855294 11.078851 6.466605 1.158954 9.960676 20 C 6.186063 8.270714 2.455428 5.378700 7.481501 21 C 7.164393 9.210789 3.726578 4.819529 8.417065 22 C 7.911279 10.037689 4.865505 3.500823 9.117672 23 C 7.799629 10.017809 5.071412 2.586639 8.976861 24 C 6.909348 9.159832 4.230095 3.503391 8.103290 25 C 6.047701 8.252087 2.851315 4.822609 7.313920 26 C 3.657754 4.167875 4.416633 11.330325 4.285462 27 C 4.038106 4.526792 5.178830 11.552564 4.491599 28 C 5.010363 4.954130 6.520973 12.879333 5.160726 29 C 5.603943 5.081535 7.184859 13.934198 5.624065 30 C 5.332543 4.753868 6.661158 13.758777 5.454153 31 C 4.410866 4.285672 5.338140 12.518360 4.806625 32 H 2.093596 2.144069 6.857733 10.847294 1.077169 33 H 3.225081 2.145468 6.092310 12.480951 3.138945 34 H 3.454150 5.367745 1.993139 8.157959 4.693500 35 H 5.072979 5.879993 3.315346 10.917316 6.017470 36 H 7.319841 8.950347 3.339854 7.701908 8.556294 37 H 7.536497 9.447175 4.069767 5.620790 8.769287 38 H 8.765179 10.843148 5.823340 3.479609 9.938078 39 H 7.111771 9.369721 4.865097 3.484920 8.239459 40 H 5.537715 7.720377 2.495060 5.635458 6.796365 41 H 3.975176 4.881311 4.934003 10.780674 4.541434 42 H 6.516901 5.768609 8.253554 14.943445 6.392991 43 H 6.087983 5.234871 7.413553 14.645065 6.118006 44 H 3.279277 3.905403 3.766912 10.645123 4.105479 45 H 2.600895 4.193050 2.688220 8.939090 3.801599 46 H 5.621117 7.058341 2.928423 9.534946 6.702694 47 H 6.657407 7.844355 3.442935 10.479390 7.722573 48 H 5.897780 6.796856 4.135519 11.231570 6.774510 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429399 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862129 3.896598 2.549210 1.529013 0.000000 16 C 5.368086 2.891593 2.505242 1.499285 2.477731 17 C 7.059169 4.642826 4.775073 3.904005 4.685365 18 C 6.701579 4.261758 4.243121 3.657464 4.328555 19 C 10.729664 8.843147 8.893759 8.885360 9.193359 20 C 7.539974 5.241861 5.256240 4.914150 5.440378 21 C 8.506302 6.291239 6.504429 6.129371 6.731574 22 C 9.463051 7.367359 7.566675 7.320519 7.834360 23 C 9.560933 7.552865 7.595342 7.511086 7.870380 24 C 8.713009 6.706140 6.560945 6.562503 6.804679 25 C 7.668860 5.507026 5.307288 5.204427 5.504011 26 C 3.275489 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573076 28 C 4.572005 4.768037 3.792937 4.697690 4.577412 29 C 4.599150 5.104597 4.333169 5.071151 5.083530 30 C 3.985561 4.385385 3.832051 4.404261 4.703199 31 C 3.273609 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126399 6.639663 7.570832 33 H 1.077347 2.826905 3.682253 4.707017 5.885203 34 H 4.664421 2.621647 1.920090 2.500077 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928182 5.584994 5.825539 4.937371 5.690476 37 H 8.664011 6.453044 6.799805 6.301035 7.018432 38 H 10.278417 8.231791 8.528946 8.252396 8.813445 39 H 9.030726 7.162979 6.898043 7.032280 7.137706 40 H 7.144150 5.016952 4.583657 4.572012 4.725247 41 H 4.483896 3.885450 2.719273 3.784176 3.663075 42 H 5.422492 6.151551 5.412470 6.114833 6.040425 43 H 4.452462 5.044190 4.676144 5.091804 5.453723 44 H 2.650113 1.086790 2.180973 2.666815 4.136520 45 H 3.277788 1.087552 2.157062 2.841493 4.207091 46 H 6.166498 4.169162 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812568 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276218 6.743220 27 C 4.831427 7.193722 6.540890 10.560142 7.378069 28 C 6.074134 8.471123 7.884685 11.904870 8.754092 29 C 6.521386 8.909125 8.511750 12.921319 9.526841 30 C 5.825331 8.127931 7.909872 12.698403 9.050878 31 C 4.495997 6.775070 6.558805 11.439566 7.717106 32 H 7.044163 8.467651 7.696362 10.057626 7.993656 33 H 5.482366 7.202623 7.028136 11.452177 8.019009 34 H 2.496699 4.242056 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724493 2.720696 4.572130 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755206 4.025703 2.674451 4.583195 2.142991 41 H 4.854061 7.113353 6.283596 9.830534 6.939751 42 H 7.578838 9.968890 9.583966 13.944742 10.595663 43 H 6.468631 8.673097 8.597230 13.567630 9.808981 44 H 3.048895 4.665116 4.601957 9.545448 5.747028 45 H 2.623881 3.921976 3.447472 7.860580 4.309538 46 H 2.745581 4.788897 4.146487 8.476581 5.019927 47 H 2.700004 4.528839 4.396398 9.376465 5.559553 48 H 3.427346 5.714995 5.377458 10.154016 6.477994 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012784 9.055348 9.014340 7.910053 6.698283 27 C 8.711433 9.628101 9.391611 8.171419 7.077096 28 C 10.088315 11.009980 10.756325 9.517839 8.443343 29 C 10.818269 11.837002 11.712190 10.533780 9.381836 30 C 10.271399 11.383836 11.419649 10.339535 9.106167 31 C 8.914035 10.045526 10.136033 9.105263 7.844607 32 H 8.885848 9.449529 9.194991 8.331385 7.694779 33 H 8.971404 10.023966 10.224403 9.401918 8.275152 34 H 5.160359 6.037542 5.860440 4.727891 3.549550 35 H 6.797834 8.060862 8.379135 7.515101 6.143212 36 H 2.914575 4.237207 5.264654 5.281291 4.286554 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731255 7.454495 6.457839 42 H 11.893306 12.903494 12.753140 11.555278 10.422614 43 H 10.977780 12.140546 12.261849 11.232133 9.968856 44 H 6.694165 7.868486 8.214048 7.466070 6.219095 45 H 5.285898 6.338313 6.570769 5.815816 4.650884 46 H 6.373843 7.347606 7.216198 6.058011 4.837756 47 H 6.757774 7.899564 8.039804 7.069653 5.768731 48 H 7.786298 8.873260 8.855655 7.735908 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174626 5.174328 5.768832 6.330426 6.324704 33 H 3.350747 4.241770 4.665105 4.385983 3.517368 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032102 36 H 7.235582 8.262397 9.532877 9.935547 9.105925 37 H 8.310947 9.147191 10.505884 11.120038 10.450257 38 H 10.030597 10.650343 12.032910 12.827356 12.325749 39 H 8.136471 8.216082 9.514979 10.625624 10.571180 40 H 5.880818 6.139322 7.486912 8.480703 8.301501 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359568 3.615943 4.721680 5.487565 5.324597 47 H 3.997809 4.616201 5.527935 5.915379 5.449041 48 H 2.664453 3.042317 3.799658 4.217370 3.951510 31 32 33 34 35 31 C 0.000000 32 H 5.771056 0.000000 33 H 2.903754 4.150578 0.000000 34 H 4.417716 5.335161 5.210196 0.000000 35 H 2.797454 7.017053 4.408722 3.506186 0.000000 36 H 7.756716 9.312483 8.044119 5.277442 5.197338 37 H 9.075193 9.309862 9.029050 5.700682 6.818910 38 H 10.973188 10.250846 10.820519 7.063427 8.932390 39 H 9.408815 8.362845 9.784334 4.992120 8.045133 40 H 7.096832 7.194212 7.758523 2.737928 5.590521 41 H 3.357738 5.078014 4.935922 3.150638 4.414765 42 H 3.376615 7.020083 5.159063 6.903257 5.942123 43 H 2.128750 7.008743 3.760242 6.533407 4.522531 44 H 2.962870 5.150192 2.558231 3.528478 2.456104 45 H 4.131931 4.666073 3.717798 2.380893 3.252346 46 H 4.351814 7.433069 6.367167 2.574656 3.053682 47 H 4.501207 8.585471 6.689743 3.864961 2.512795 48 H 3.200026 7.614897 5.754167 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278092 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843707 10.146969 7.394860 5.468604 42 H 10.990618 12.198420 13.898528 11.608683 9.502196 43 H 9.597985 11.071252 13.048325 11.517937 9.210485 44 H 5.527610 6.688044 8.668026 8.014671 5.811883 45 H 4.821174 5.458724 7.180127 6.351075 4.310299 46 H 5.805917 6.817162 8.371360 6.278939 3.955921 47 H 5.431189 6.953926 8.829541 7.477580 5.104202 48 H 6.719102 8.079157 9.864360 7.988282 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380061 6.439961 6.187647 4.649093 4.322117 47 H 4.729275 6.819612 6.074926 4.773345 4.901182 48 H 3.322475 5.107259 4.707020 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392637 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674849037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8276562810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000018 -0.000001 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2372 1185. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000226 0.000001417 -0.000000109 2 9 0.000001325 0.000001680 0.000000635 3 9 0.000000375 0.000000338 0.000000173 4 8 -0.000000109 -0.000000222 -0.000000064 5 7 0.000001466 -0.000000189 0.000000724 6 7 0.000001418 -0.000001112 0.000000587 7 7 0.000002316 -0.000000646 0.000001200 8 7 -0.000000588 0.000000154 -0.000000190 9 7 -0.000002385 -0.000003353 -0.000001107 10 6 0.000001909 -0.000001287 0.000000906 11 6 0.000002077 -0.000000064 0.000000872 12 6 0.000000898 0.000000179 0.000000449 13 6 0.000000370 0.000000440 0.000000161 14 6 -0.000000111 0.000001101 -0.000000074 15 6 -0.000000744 0.000001349 -0.000000355 16 6 -0.000000385 0.000000866 -0.000000222 17 6 -0.000000564 0.000000629 -0.000000320 18 6 -0.000000791 0.000000047 -0.000000306 19 6 -0.000002019 -0.000002876 -0.000000889 20 6 -0.000001147 -0.000000668 -0.000000540 21 6 -0.000001196 -0.000000836 -0.000000680 22 6 -0.000001583 -0.000001503 -0.000000658 23 6 -0.000001843 -0.000002023 -0.000000898 24 6 -0.000001742 -0.000001874 -0.000000950 25 6 -0.000001518 -0.000001154 -0.000000632 26 6 0.000000594 0.000000739 0.000000278 27 6 0.000000378 0.000000396 0.000000133 28 6 0.000000592 0.000000666 0.000000330 29 6 0.000001098 0.000001288 0.000000492 30 6 0.000001327 0.000001643 0.000000591 31 6 0.000001042 0.000001369 0.000000538 32 1 0.000001994 -0.000001850 0.000000944 33 1 0.000002283 0.000000518 0.000001078 34 1 -0.000000355 -0.000000320 -0.000000159 35 1 0.000000229 0.000001638 0.000000094 36 1 -0.000000686 0.000000737 -0.000000343 37 1 -0.000000927 -0.000000479 -0.000000439 38 1 -0.000001514 -0.000001706 -0.000000683 39 1 -0.000001961 -0.000002292 -0.000000910 40 1 -0.000001394 -0.000001052 -0.000000652 41 1 -0.000000019 -0.000000077 -0.000000013 42 1 0.000001257 0.000001492 0.000000589 43 1 0.000001691 0.000002117 0.000000796 44 1 0.000001196 0.000000737 0.000000565 45 1 0.000000738 -0.000000121 0.000000369 46 1 -0.000001090 0.000000817 -0.000000516 47 1 -0.000001076 0.000001783 -0.000000505 48 1 -0.000000601 0.000001566 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003353 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000034 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= 1.23D-11 DEPred=-2.39D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.64093384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -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 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.811673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092282 6.695087 2 9 0 -1.721947 11.017703 3.033576 3 9 0 2.311687 9.208296 -0.085585 4 8 0 1.182237 8.320711 4.471587 5 7 0 1.081374 11.279529 4.988731 6 7 0 2.355794 11.068388 5.374951 7 7 0 2.181672 13.006239 4.224094 8 7 0 -0.474761 7.323546 6.509805 9 7 0 3.565056 4.010549 12.040691 10 6 0 2.971510 12.130627 4.894057 11 6 0 0.999555 12.431914 4.301588 12 6 0 0.044967 10.310211 5.235656 13 6 0 0.064277 9.133267 4.230942 14 6 0 -1.252578 8.310132 4.388825 15 6 0 -1.247073 7.079944 3.480812 16 6 0 -1.420927 7.886508 5.817131 17 6 0 -2.169441 7.369960 8.065332 18 6 0 -0.874235 7.027262 7.792961 19 6 0 2.814060 4.523581 11.322375 20 6 0 0.071305 6.388392 8.713535 21 6 0 -0.192532 6.308656 10.084393 22 6 0 0.700514 5.696757 10.942116 23 6 0 1.887080 5.154651 10.438776 24 6 0 2.164355 5.234323 9.071826 25 6 0 1.261851 5.845896 8.221751 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191713 1.985634 28 6 0 1.306614 9.651823 0.684948 29 6 0 0.400638 10.547868 0.149016 30 6 0 -0.631535 11.001412 0.958252 31 6 0 -0.717790 10.539231 2.255863 32 1 0 4.028133 12.282166 5.038547 33 1 0 0.071152 12.800431 3.897930 34 1 0 1.026359 7.880749 5.322886 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727433 7.222451 8.973517 37 1 0 -1.096360 6.741524 10.489475 38 1 0 0.491475 5.641241 12.000475 39 1 0 3.081855 4.815597 8.684641 40 1 0 1.469365 5.902898 7.163654 41 1 0 1.944195 8.496031 2.372371 42 1 0 0.507750 10.883020 -0.871658 43 1 0 -1.364383 11.708318 0.598537 44 1 0 -0.909883 10.827885 5.198376 45 1 0 0.190827 9.913823 6.237839 46 1 0 -0.389451 6.452566 3.715207 47 1 0 -2.156661 6.498612 3.621116 48 1 0 -1.184041 7.378476 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654751 4.216150 4.778208 0.000000 5 N 5.378411 3.427797 5.617149 3.005365 0.000000 6 N 6.183119 4.702401 5.768825 3.121383 1.348293 7 N 7.488894 4.539807 5.745834 4.797322 2.185601 8 N 2.551585 5.223642 7.403765 2.809682 4.514978 9 N 9.329649 12.576993 13.252701 9.030320 10.427698 10 C 7.350856 5.169964 5.811387 4.230301 2.075077 11 C 6.306617 3.318798 5.600061 4.118769 1.344191 12 C 3.965634 2.910616 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790598 2.436244 3.824204 15 C 3.753792 3.991425 5.469355 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962344 4.296551 17 C 1.712920 6.230959 9.481426 5.005265 5.942895 18 C 2.538948 6.268492 8.773739 4.115047 5.456179 19 C 8.173506 11.465304 12.342629 8.000897 9.421257 20 C 3.976221 7.543753 9.507664 4.791884 6.230379 21 C 4.690739 8.615583 10.867727 6.118983 7.231749 22 C 6.061743 9.834927 11.684904 6.998924 8.170385 23 C 6.750405 10.111254 11.286031 6.791766 8.238099 24 C 6.282663 9.220157 9.983603 5.626060 7.374892 25 C 4.970311 7.909981 9.023287 4.493860 6.325295 26 C 5.199208 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500376 4.068644 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820816 2.344404 3.601030 4.776970 4.388185 31 C 5.519010 1.357241 4.053578 3.666246 3.354638 32 H 8.264885 6.219501 6.217041 4.910570 3.113061 33 H 6.230795 2.672158 5.813073 4.650965 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415611 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120242 10.554792 6.062925 6.844370 37 H 4.413350 8.617860 11.381197 6.625769 7.456152 38 H 6.757349 10.686948 12.732239 8.021276 9.016808 39 H 7.105368 9.668359 9.838995 5.800362 7.709999 40 H 4.910259 7.307753 8.011655 3.629806 5.812830 41 H 6.505546 4.498513 2.585328 2.240094 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901731 43 H 7.252860 2.556211 4.497958 5.741225 5.043747 44 H 3.699611 2.319879 6.397016 3.345311 2.052568 45 H 3.617290 3.891601 6.706825 2.576926 2.053898 46 H 4.227866 4.804232 5.416291 2.555832 5.204302 47 H 3.541568 4.577812 6.406883 3.897638 5.934004 48 H 4.647247 3.726995 4.682564 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829469 6.676384 0.000000 9 N 9.783021 11.997307 7.608336 0.000000 10 C 1.318605 1.356241 6.131513 10.833391 0.000000 11 C 2.202429 1.316532 5.757191 11.721557 2.080961 12 C 2.436013 3.585712 3.288425 9.918936 3.463417 13 C 3.210062 4.413991 2.959539 9.974461 4.227989 14 C 4.647663 5.820192 2.465138 10.012345 5.717898 15 C 5.698781 6.886925 3.135379 10.288309 6.730758 16 C 4.958176 6.459732 1.300751 8.866555 6.177226 17 C 6.433838 8.090422 2.300817 7.744261 7.690924 18 C 5.710565 7.604179 1.376174 6.844784 7.016960 19 C 8.855301 11.078853 6.466606 1.158954 9.960684 20 C 6.186064 8.270708 2.455428 5.378699 7.481501 21 C 7.164346 9.210731 3.726572 4.819529 8.417013 22 C 7.911238 10.037637 4.865501 3.500823 9.117627 23 C 7.799634 10.017808 5.071412 2.586640 8.976867 24 C 6.909402 9.159884 4.230100 3.503391 8.103349 25 C 6.047760 8.252141 2.851321 4.822609 7.313981 26 C 3.657743 4.167875 4.416632 11.330327 4.285454 27 C 4.038092 4.526794 5.178832 11.552572 4.491589 28 C 5.010345 4.954128 6.520976 12.879341 5.160711 29 C 5.603925 5.081529 7.184860 13.934204 5.624049 30 C 5.332527 4.753860 6.661156 13.758778 5.454137 31 C 4.410854 4.285667 5.338137 12.518359 4.806614 32 H 2.093596 2.144069 6.857738 10.847309 1.077169 33 H 3.225082 2.145468 6.092305 12.480943 3.138945 34 H 3.454150 5.367750 1.993141 8.157961 4.693504 35 H 5.072977 5.879990 3.315346 10.917316 6.017467 36 H 7.319843 8.950337 3.339854 7.701901 8.556292 37 H 7.536410 9.447071 4.069755 5.620791 8.769191 38 H 8.765111 10.843065 5.823334 3.479609 9.938002 39 H 7.111863 9.369814 4.865104 3.484919 8.239561 40 H 5.537825 7.720482 2.495072 5.635459 6.796479 41 H 3.975163 4.881317 4.934007 10.780684 4.541428 42 H 6.516882 5.768602 8.253555 14.943451 6.392973 43 H 6.087968 5.234861 7.413551 14.645064 6.117990 44 H 3.279278 3.905402 3.766904 10.645112 4.105479 45 H 2.600899 4.193049 2.688217 8.939081 3.801600 46 H 5.621114 7.058347 2.928423 9.534950 6.702695 47 H 6.657405 7.844356 3.442938 10.479396 7.722571 48 H 5.897771 6.796856 4.135519 11.231573 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059155 4.642817 4.775070 3.904006 4.685370 18 C 6.701569 4.261748 4.243117 3.657464 4.328558 19 C 10.729660 8.843140 8.893759 8.885360 9.193362 20 C 7.539965 5.241851 5.256237 4.914149 5.440382 21 C 8.506244 6.291193 6.504404 6.129364 6.731584 22 C 9.463000 7.367319 7.566654 7.320514 7.834370 23 C 9.560927 7.552857 7.595341 7.511086 7.870383 24 C 8.713050 6.706165 6.560964 6.562509 6.804674 25 C 7.668905 5.507057 5.307311 5.204434 5.504005 26 C 3.275493 2.526999 1.516899 2.515761 3.005635 27 C 3.988714 3.631445 2.524608 3.556886 3.573079 28 C 4.572010 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084381 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126397 6.639661 7.570829 33 H 1.077347 2.826905 3.682259 4.707019 5.885208 34 H 4.664426 2.621646 1.920090 2.500078 3.033648 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928169 5.584986 5.825537 4.937372 5.690481 37 H 8.663910 6.452966 6.799761 6.301020 7.018446 38 H 10.278338 8.231733 8.528915 8.252388 8.813459 39 H 9.030803 7.163028 6.898078 7.032291 7.137697 40 H 7.144242 5.017021 4.583706 4.572026 4.725229 41 H 4.483904 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151549 5.412470 6.114834 6.040430 43 H 4.452457 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169161 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712547 3.018468 2.496352 3.709271 1.398292 22 C 5.963304 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276220 6.743218 27 C 4.831429 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127925 7.909868 12.698404 9.050875 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044165 8.467651 7.696364 10.057640 7.993660 33 H 5.482360 7.202604 7.028122 11.452169 8.018996 34 H 2.496702 4.242057 3.231403 7.103543 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821528 2.724501 2.720693 4.572131 2.154554 38 H 6.850712 5.055126 4.635665 2.665218 3.396874 39 H 6.158584 5.872344 4.619221 2.667327 3.396753 40 H 3.755212 4.025693 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830544 6.939756 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673090 8.597224 13.567628 9.808975 44 H 3.048889 4.665101 4.601943 9.545437 5.747013 45 H 2.623882 3.921969 3.447463 7.860571 4.309527 46 H 2.745581 4.788900 4.146489 8.476584 5.019931 47 H 2.700007 4.528848 4.396405 9.376471 5.559560 48 H 3.427346 5.714999 5.377460 10.154018 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012761 9.055330 9.014340 7.910074 6.698305 27 C 8.711416 9.628088 9.391616 8.171444 7.077122 28 C 10.088299 11.009968 10.756330 9.517864 8.443368 29 C 10.818249 11.836985 11.712193 10.533803 9.381859 30 C 10.271374 11.383815 11.419648 10.339554 9.106188 31 C 8.914008 10.045503 10.136030 9.105282 7.844628 32 H 8.885798 9.449486 9.195002 8.331453 7.694847 33 H 8.971343 10.023913 10.224393 9.401951 8.275188 34 H 5.160341 6.037527 5.860441 4.727912 3.549577 35 H 6.797825 8.060855 8.379134 7.515107 6.143219 36 H 2.914582 4.237210 5.264647 5.281279 4.286542 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296114 9.100726 8.731264 7.454522 6.457867 42 H 11.893287 12.903478 12.753144 11.555301 10.422637 43 H 10.977753 12.140523 12.261846 11.232151 9.968876 44 H 6.694116 7.868443 8.214035 7.466089 6.219118 45 H 5.285847 6.338269 6.570759 5.815842 4.650917 46 H 6.373855 7.347618 7.216201 6.058004 4.837746 47 H 6.757798 7.899586 8.039811 7.069643 5.768717 48 H 7.786305 8.873267 8.855657 7.735904 6.465823 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174314 5.768812 6.330405 6.324685 33 H 3.350758 4.241785 4.665120 4.385996 3.517377 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235580 8.262398 9.532877 9.935545 9.105921 37 H 8.310905 9.147157 10.505849 11.119998 10.450211 38 H 10.030567 10.650320 12.032887 12.827328 12.325715 39 H 8.136508 8.216124 9.515021 10.625664 10.571218 40 H 5.880865 6.139371 7.486958 8.480747 8.301544 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185987 5.164011 5.224166 4.252792 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359572 3.615951 4.721689 5.487573 5.324603 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771042 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335164 5.210201 0.000000 35 H 2.797451 7.017050 4.408720 3.506188 0.000000 36 H 7.756711 9.312485 8.044098 5.277443 5.197339 37 H 9.075145 9.309767 9.028948 5.700649 6.818892 38 H 10.973153 10.250770 10.820439 7.063405 8.932379 39 H 9.408850 8.362960 9.784401 4.992155 8.045144 40 H 7.096875 7.194334 7.758602 2.737987 5.590535 41 H 3.357738 5.078003 4.935937 3.150641 4.414765 42 H 3.376615 7.020059 5.159075 6.903258 5.942121 43 H 2.128750 7.008724 3.760248 6.533407 4.522528 44 H 2.962870 5.150192 2.558228 3.528476 2.456104 45 H 4.131930 4.666076 3.717795 2.380891 3.252351 46 H 4.351818 7.433069 6.367176 2.574656 3.053682 47 H 4.501207 8.585469 6.689746 3.864963 2.512794 48 H 3.200029 7.614888 5.754175 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278117 0.000000 38 H 4.692980 2.452542 0.000000 39 H 6.294777 4.942075 4.287950 0.000000 40 H 4.757093 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843678 10.146951 7.394904 5.468655 42 H 10.990616 12.198381 13.898501 11.608724 9.502239 43 H 9.597979 11.071203 13.048288 11.517973 9.210526 44 H 5.527597 6.687963 8.667965 8.014712 5.811939 45 H 4.821168 5.458640 7.180064 6.351125 4.310373 46 H 5.805920 6.817179 8.371377 6.278926 3.955897 47 H 5.431198 6.953962 8.829573 7.477558 5.104166 48 H 6.719107 8.079166 9.864370 7.988276 5.618650 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649091 4.322117 47 H 4.729278 6.819614 6.074926 4.773343 4.901184 48 H 3.322473 5.107264 4.707025 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677773417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279487160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000049 0.000006 -0.000013 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2538 466. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2372 627. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000292 0.000001378 -0.000000129 2 9 0.000001316 0.000001729 0.000000600 3 9 0.000000339 0.000000342 0.000000191 4 8 -0.000000091 -0.000000177 -0.000000053 5 7 0.000001434 -0.000000400 0.000000667 6 7 0.000001227 -0.000000985 0.000000690 7 7 0.000002443 -0.000000686 0.000001033 8 7 -0.000000690 0.000000169 -0.000000404 9 7 -0.000002448 -0.000003354 -0.000001166 10 6 0.000001926 -0.000001180 0.000000886 11 6 0.000002074 -0.000000095 0.000001086 12 6 0.000001014 0.000000308 0.000000460 13 6 0.000000223 0.000000414 0.000000157 14 6 -0.000000080 0.000001131 -0.000000038 15 6 -0.000000800 0.000001300 -0.000000386 16 6 -0.000000253 0.000000855 -0.000000037 17 6 -0.000000638 0.000000748 -0.000000257 18 6 -0.000000763 0.000000072 -0.000000500 19 6 -0.000002147 -0.000002705 -0.000001018 20 6 -0.000001139 -0.000000680 -0.000000559 21 6 -0.000001144 -0.000000911 -0.000000427 22 6 -0.000001502 -0.000001597 -0.000000737 23 6 -0.000001771 -0.000002099 -0.000000832 24 6 -0.000001752 -0.000001848 -0.000000741 25 6 -0.000001336 -0.000001212 -0.000000698 26 6 0.000000616 0.000000722 0.000000266 27 6 0.000000317 0.000000405 0.000000242 28 6 0.000000658 0.000000685 0.000000187 29 6 0.000001060 0.000001287 0.000000532 30 6 0.000001298 0.000001637 0.000000661 31 6 0.000001116 0.000001346 0.000000444 32 1 0.000002007 -0.000001858 0.000000943 33 1 0.000002273 0.000000539 0.000001065 34 1 -0.000000328 -0.000000354 -0.000000167 35 1 0.000000237 0.000001581 0.000000124 36 1 -0.000000730 0.000000752 -0.000000307 37 1 -0.000000980 -0.000000523 -0.000000440 38 1 -0.000001552 -0.000001729 -0.000000742 39 1 -0.000001968 -0.000002243 -0.000000930 40 1 -0.000001381 -0.000001011 -0.000000644 41 1 -0.000000002 -0.000000090 0.000000014 42 1 0.000001265 0.000001487 0.000000585 43 1 0.000001699 0.000002112 0.000000786 44 1 0.000001264 0.000000714 0.000000592 45 1 0.000000728 -0.000000132 0.000000321 46 1 -0.000001092 0.000000824 -0.000000515 47 1 -0.000001054 0.000001781 -0.000000513 48 1 -0.000000602 0.000001548 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000037 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= 1.86D-11 DEPred=-1.81D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.04022571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 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-0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.857248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092295 6.695097 2 9 0 -1.721944 11.017712 3.033569 3 9 0 2.311675 9.208266 -0.085587 4 8 0 1.182232 8.320717 4.471591 5 7 0 1.081382 11.279534 4.988726 6 7 0 2.355798 11.068391 5.374960 7 7 0 2.181695 13.006229 4.224077 8 7 0 -0.474764 7.323558 6.509813 9 7 0 3.565062 4.010541 12.040680 10 6 0 2.971523 12.130622 4.894057 11 6 0 0.999575 12.431910 4.301568 12 6 0 0.044969 10.310223 5.235653 13 6 0 0.064274 9.133275 4.230944 14 6 0 -1.252582 8.310143 4.388834 15 6 0 -1.247084 7.079952 3.480824 16 6 0 -1.420929 7.886522 5.817140 17 6 0 -2.169443 7.369969 8.065340 18 6 0 -0.874236 7.027269 7.792968 19 6 0 2.814065 4.523576 11.322368 20 6 0 0.071304 6.388395 8.713539 21 6 0 -0.192563 6.308591 10.084388 22 6 0 0.700486 5.696690 10.942106 23 6 0 1.887084 5.154648 10.438772 24 6 0 2.164387 5.234385 9.071832 25 6 0 1.261881 5.845960 8.221760 26 6 0 0.183828 9.635115 2.804465 27 6 0 1.217014 9.191702 1.985634 28 6 0 1.306607 9.651803 0.684945 29 6 0 0.400633 10.547848 0.149009 30 6 0 -0.631536 11.001402 0.958244 31 6 0 -0.717790 10.539230 2.255858 32 1 0 4.028146 12.282157 5.038554 33 1 0 0.071177 12.800427 3.897898 34 1 0 1.026352 7.880756 5.322892 35 1 0 -2.084116 8.960750 4.117928 36 1 0 -2.727434 7.222463 8.973525 37 1 0 -1.096418 6.741404 10.489466 38 1 0 0.491422 5.641122 12.000458 39 1 0 3.081911 4.815709 8.684651 40 1 0 1.469418 5.903011 7.163671 41 1 0 1.944186 8.496019 2.372375 42 1 0 0.507745 10.882993 -0.871668 43 1 0 -1.364382 11.708309 0.598526 44 1 0 -0.909877 10.827902 5.198370 45 1 0 0.190826 9.913839 6.237837 46 1 0 -0.389461 6.452575 3.715216 47 1 0 -2.156672 6.498622 3.621135 48 1 0 -1.184057 7.378482 2.435944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832637 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654751 4.216151 4.778207 0.000000 5 N 5.378419 3.427802 5.617154 3.005361 0.000000 6 N 6.183119 4.702410 5.768846 3.121385 1.348293 7 N 7.488905 4.539813 5.745835 4.797312 2.185601 8 N 2.551585 5.223648 7.403760 2.809681 4.514979 9 N 9.329652 12.577000 13.252686 9.030316 10.427703 10 C 7.350860 5.169972 5.811404 4.230297 2.075077 11 C 6.306631 3.318801 5.600056 4.118760 1.344191 12 C 3.965641 2.910617 5.887942 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753788 3.991426 5.469349 2.902188 5.033091 16 C 1.732903 4.200384 7.107850 2.962343 4.296552 17 C 1.712920 6.230971 9.481422 5.005265 5.942904 18 C 2.538949 6.268502 8.773734 4.115047 5.456187 19 C 8.173508 11.465312 12.342615 8.000894 9.421262 20 C 3.976222 7.543763 9.507658 4.791884 6.230388 21 C 4.690740 8.615618 10.867737 6.119003 7.231803 22 C 6.061744 9.834958 11.684910 6.998940 8.170432 23 C 6.750407 10.111263 11.286019 6.791764 8.238106 24 C 6.282666 9.220144 9.983574 5.626037 7.374854 25 C 4.970314 7.909966 9.023259 4.493833 6.325252 26 C 5.199211 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660054 28 C 7.500376 4.068644 1.341868 4.015713 4.606817 29 C 7.731753 3.612035 2.345548 4.925011 4.941826 30 C 6.820822 2.344404 3.601030 4.776969 4.388192 31 C 5.519017 1.357241 4.053578 3.666246 3.354644 32 H 8.264887 6.219511 6.217065 4.910568 3.113062 33 H 6.230814 2.672157 5.813055 4.650954 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415609 35 H 2.839519 2.353316 6.087182 3.347201 4.019381 36 H 2.444969 7.120253 10.554788 6.062925 6.844380 37 H 4.413351 8.617917 11.381224 6.625805 7.456244 38 H 6.757349 10.686992 12.732255 8.021302 9.016880 39 H 7.105371 9.668329 9.838948 5.800322 7.709929 40 H 4.910264 7.307715 8.011607 3.629748 5.812741 41 H 6.505544 4.498513 2.585328 2.240093 3.916334 42 H 8.755661 4.498949 2.583950 5.964110 5.901739 43 H 7.252868 2.556210 4.497958 5.741225 5.043755 44 H 3.699625 2.319879 6.397017 3.345311 2.052568 45 H 3.617292 3.891601 6.706827 2.576926 2.053897 46 H 4.227863 4.804230 5.416279 2.555832 5.204300 47 H 3.541561 4.577815 6.406878 3.897639 5.934005 48 H 4.647243 3.726993 4.682561 3.260520 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829467 6.676384 0.000000 9 N 9.783016 11.997308 7.608336 0.000000 10 C 1.318605 1.356241 6.131511 10.833385 0.000000 11 C 2.202429 1.316532 5.757194 11.721563 2.080961 12 C 2.436013 3.585712 3.288431 9.918945 3.463417 13 C 3.210067 4.413988 2.959540 9.974462 4.227991 14 C 4.647665 5.820191 2.465138 10.012344 5.717899 15 C 5.698785 6.886922 3.135378 10.288303 6.730760 16 C 4.958174 6.459733 1.300751 8.866555 6.177225 17 C 6.433838 8.090434 2.300817 7.744265 7.690928 18 C 5.710565 7.604187 1.376174 6.844785 7.016962 19 C 8.855297 11.078855 6.466605 1.158954 9.960679 20 C 6.186064 8.270716 2.455428 5.378700 7.481503 21 C 7.164395 9.210792 3.726578 4.819529 8.417067 22 C 7.911280 10.037692 4.865505 3.500823 9.117675 23 C 7.799632 10.017812 5.071412 2.586639 8.976864 24 C 6.909351 9.159835 4.230095 3.503391 8.103293 25 C 6.047704 8.252090 2.851315 4.822609 7.313923 26 C 3.657756 4.167874 4.416633 11.330325 4.285463 27 C 4.038109 4.526792 5.178829 11.552563 4.491601 28 C 5.010365 4.954130 6.520973 12.879332 5.160728 29 C 5.603945 5.081535 7.184859 13.934198 5.624067 30 C 5.332544 4.753868 6.661158 13.758778 5.454154 31 C 4.410867 4.285672 5.338140 12.518361 4.806626 32 H 2.093596 2.144069 6.857733 10.847298 1.077169 33 H 3.225081 2.145468 6.092310 12.480955 3.138945 34 H 3.454151 5.367745 1.993138 8.157959 4.693501 35 H 5.072979 5.879993 3.315346 10.917316 6.017471 36 H 7.319842 8.950350 3.339854 7.701908 8.556296 37 H 7.536497 9.447177 4.069767 5.620790 8.769288 38 H 8.765180 10.843151 5.823340 3.479609 9.938081 39 H 7.111775 9.369724 4.865097 3.484920 8.239463 40 H 5.537717 7.720379 2.495061 5.635458 6.796367 41 H 3.975178 4.881311 4.934002 10.780672 4.541436 42 H 6.516903 5.768609 8.253554 14.943444 6.392993 43 H 6.087984 5.234871 7.413553 14.645066 6.118007 44 H 3.279277 3.905403 3.766913 10.645126 4.105479 45 H 2.600895 4.193050 2.688221 8.939093 3.801598 46 H 5.621117 7.058340 2.928422 9.534943 6.702693 47 H 6.657408 7.844355 3.442934 10.479386 7.722573 48 H 5.897781 6.796855 4.135519 11.231568 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059171 4.642827 4.775074 3.904005 4.685364 18 C 6.701581 4.261759 4.243121 3.657464 4.328553 19 C 10.729667 8.843149 8.893760 8.885359 9.193357 20 C 7.539977 5.241863 5.256241 4.914149 5.440377 21 C 8.506305 6.291241 6.504429 6.129371 6.731572 22 C 9.463054 7.367361 7.566675 7.320519 7.834358 23 C 9.560936 7.552867 7.595343 7.511086 7.870378 24 C 8.713012 6.706142 6.560946 6.562503 6.804677 25 C 7.668863 5.507029 5.307289 5.204426 5.504009 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988707 3.631446 2.524607 3.556884 3.573075 28 C 4.572005 4.768038 3.792937 4.697690 4.577411 29 C 4.599149 5.104597 4.333169 5.071150 5.083530 30 C 3.985560 4.385386 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707735 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826904 3.682251 4.707017 5.885202 34 H 4.664421 2.621648 1.920090 2.500076 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928185 5.584996 5.825540 4.937371 5.690475 37 H 8.664013 6.453045 6.799805 6.301035 7.018431 38 H 10.278421 8.231793 8.528946 8.252396 8.813444 39 H 9.030729 7.162981 6.898044 7.032279 7.137704 40 H 7.144152 5.016955 4.583658 4.572012 4.725244 41 H 4.483895 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151552 5.412470 6.114833 6.040425 43 H 4.452461 5.044190 4.676144 5.091804 5.453723 44 H 2.650114 1.086790 2.180973 2.666815 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166496 4.169161 2.767310 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598904 5.685834 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712552 3.018465 2.496354 3.709270 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195790 4.258154 1.427686 2.792064 24 C 5.520991 4.935162 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192381 5.727611 10.276218 6.743220 27 C 4.831426 7.193721 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904869 8.754091 29 C 6.521385 8.909125 8.511750 12.921319 9.526840 30 C 5.825332 8.127931 7.909873 12.698404 9.050879 31 C 4.495998 6.775071 6.558806 11.439567 7.717107 32 H 7.044163 8.467652 7.696363 10.057629 7.993657 33 H 5.482366 7.202626 7.028139 11.452181 8.019012 34 H 2.496698 4.242055 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821538 2.724493 2.720696 4.572130 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872351 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854060 7.113352 6.283595 9.830533 6.939750 42 H 7.578837 9.968891 9.583965 13.944741 10.595663 43 H 6.468631 8.673098 8.597231 13.567631 9.808981 44 H 3.048896 4.665118 4.601959 9.545451 5.747030 45 H 2.623881 3.921977 3.447473 7.860583 4.309540 46 H 2.745581 4.788896 4.146485 8.476578 5.019925 47 H 2.700004 4.528837 4.396396 9.376461 5.559550 48 H 3.427346 5.714994 5.377457 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012784 9.055349 9.014340 7.910053 6.698283 27 C 8.711432 9.628100 9.391610 8.171418 7.077095 28 C 10.088314 11.009980 10.756324 9.517838 8.443342 29 C 10.818269 11.837002 11.712190 10.533779 9.381835 30 C 10.271400 11.383837 11.419649 10.339535 9.106167 31 C 8.914036 10.045527 10.136034 9.105264 7.844608 32 H 8.885849 9.449531 9.194993 8.331388 7.694782 33 H 8.971407 10.023970 10.224407 9.401920 8.275154 34 H 5.160359 6.037541 5.860440 4.727891 3.549551 35 H 6.797835 8.060862 8.379135 7.515101 6.143212 36 H 2.914575 4.237208 5.264654 5.281291 4.286554 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296124 9.100733 8.731254 7.454494 6.457838 42 H 11.893306 12.903493 12.753139 11.555277 10.422613 43 H 10.977782 12.140548 12.261850 11.232133 9.968857 44 H 6.694168 7.868489 8.214050 7.466073 6.219097 45 H 5.285900 6.338315 6.570772 5.815819 4.650887 46 H 6.373841 7.347604 7.216195 6.058008 4.837753 47 H 6.757771 7.899561 8.039801 7.069650 5.768728 48 H 7.786296 8.873258 8.855653 7.735906 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174627 5.174330 5.768834 6.330429 6.324705 33 H 3.350744 4.241768 4.665103 4.385981 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235582 8.262397 9.532877 9.935547 9.105927 37 H 8.310947 9.147191 10.505883 11.120038 10.450258 38 H 10.030598 10.650343 12.032910 12.827356 12.325750 39 H 8.136471 8.216081 9.514978 10.625623 10.571180 40 H 5.880818 6.139321 7.486911 8.480702 8.301501 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359567 3.615942 4.721678 5.487563 5.324596 47 H 3.997809 4.616200 5.527934 5.915379 5.449041 48 H 2.664453 3.042317 3.799657 4.217369 3.951509 31 32 33 34 35 31 C 0.000000 32 H 5.771057 0.000000 33 H 2.903752 4.150578 0.000000 34 H 4.417716 5.335161 5.210195 0.000000 35 H 2.797454 7.017054 4.408722 3.506186 0.000000 36 H 7.756717 9.312485 8.044122 5.277442 5.197338 37 H 9.075194 9.309863 9.029054 5.700682 6.818910 38 H 10.973189 10.250848 10.820524 7.063427 8.932390 39 H 9.408815 8.362849 9.784337 4.992120 8.045133 40 H 7.096833 7.194214 7.758524 2.737928 5.590520 41 H 3.357738 5.078016 4.935920 3.150637 4.414765 42 H 3.376615 7.020086 5.159061 6.903256 5.942123 43 H 2.128750 7.008745 3.760241 6.533407 4.522532 44 H 2.962871 5.150191 2.558232 3.528479 2.456104 45 H 4.131931 4.666073 3.717798 2.380894 3.252346 46 H 4.351813 7.433068 6.367165 2.574655 3.053682 47 H 4.501208 8.585472 6.689742 3.864960 2.512795 48 H 3.200026 7.614898 5.754165 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278093 0.000000 38 H 4.692973 2.452540 0.000000 39 H 6.294792 4.942074 4.287950 0.000000 40 H 4.757110 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843705 10.146967 7.394859 5.468603 42 H 10.990618 12.198421 13.898529 11.608682 9.502195 43 H 9.597987 11.071254 13.048326 11.517937 9.210485 44 H 5.527613 6.688047 8.668029 8.014674 5.811885 45 H 4.821176 5.458726 7.180130 6.351079 4.310302 46 H 5.805916 6.817161 8.371358 6.278936 3.955919 47 H 5.431187 6.953924 8.829539 7.477576 5.104198 48 H 6.719101 8.079156 9.864358 7.988280 5.618660 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233622 4.705343 0.000000 45 H 4.475074 7.182253 6.118875 1.768489 0.000000 46 H 3.380058 6.439960 6.187647 4.649093 4.322117 47 H 4.729274 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107259 4.707019 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8674115077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275828860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000051 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2203 1196. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000175 0.000001459 -0.000000142 2 9 0.000001356 0.000001654 0.000000625 3 9 0.000000411 0.000000329 0.000000147 4 8 -0.000000129 -0.000000215 -0.000000033 5 7 0.000001538 -0.000000086 0.000000699 6 7 0.000001459 -0.000001130 0.000000577 7 7 0.000002229 -0.000000603 0.000001175 8 7 -0.000000661 0.000000166 -0.000000150 9 7 -0.000002342 -0.000003363 -0.000001066 10 6 0.000001924 -0.000001413 0.000000976 11 6 0.000002048 -0.000000062 0.000000862 12 6 0.000000886 0.000000110 0.000000436 13 6 0.000000431 0.000000495 0.000000117 14 6 -0.000000156 0.000001100 -0.000000048 15 6 -0.000000728 0.000001353 -0.000000342 16 6 -0.000000425 0.000000806 -0.000000307 17 6 -0.000000521 0.000000575 -0.000000323 18 6 -0.000000776 0.000000027 -0.000000245 19 6 -0.000002111 -0.000002848 -0.000000971 20 6 -0.000001158 -0.000000642 -0.000000537 21 6 -0.000001188 -0.000000849 -0.000000699 22 6 -0.000001512 -0.000001529 -0.000000665 23 6 -0.000001841 -0.000002010 -0.000000903 24 6 -0.000001754 -0.000001892 -0.000000904 25 6 -0.000001503 -0.000001164 -0.000000587 26 6 0.000000591 0.000000769 0.000000263 27 6 0.000000383 0.000000401 0.000000113 28 6 0.000000568 0.000000643 0.000000408 29 6 0.000001091 0.000001308 0.000000465 30 6 0.000001319 0.000001642 0.000000595 31 6 0.000001020 0.000001364 0.000000584 32 1 0.000001998 -0.000001835 0.000000945 33 1 0.000002294 0.000000515 0.000001080 34 1 -0.000000345 -0.000000314 -0.000000149 35 1 0.000000235 0.000001646 0.000000089 36 1 -0.000000675 0.000000743 -0.000000330 37 1 -0.000000936 -0.000000473 -0.000000446 38 1 -0.000001521 -0.000001709 -0.000000701 39 1 -0.000001983 -0.000002268 -0.000000902 40 1 -0.000001397 -0.000001039 -0.000000659 41 1 -0.000000025 -0.000000065 -0.000000033 42 1 0.000001257 0.000001494 0.000000581 43 1 0.000001694 0.000002115 0.000000796 44 1 0.000001181 0.000000727 0.000000554 45 1 0.000000742 -0.000000101 0.000000366 46 1 -0.000001104 0.000000816 -0.000000524 47 1 -0.000001085 0.000001779 -0.000000506 48 1 -0.000000603 0.000001571 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001114 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 0.000000040 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= 2.64D-11 DEPred=-1.86D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.80480614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 0.00000 0.00000 0.00000 0.00000 2.10080 A63 2.10764 0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11575 -0.00000 0.00000 0.00000 0.00000 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00001 -0.00001 1.20417 D6 -0.89368 0.00000 0.00000 -0.00001 -0.00001 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00001 -0.00001 -2.97417 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D11 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76820 D16 0.71941 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D23 -3.13554 -0.00000 0.00000 -0.00000 -0.00000 -3.13554 D24 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.454057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092283 6.695087 2 9 0 -1.721945 11.017705 3.033576 3 9 0 2.311685 9.208293 -0.085586 4 8 0 1.182236 8.320710 4.471586 5 7 0 1.081376 11.279528 4.988730 6 7 0 2.355796 11.068386 5.374949 7 7 0 2.181674 13.006238 4.224093 8 7 0 -0.474762 7.323547 6.509805 9 7 0 3.565057 4.010551 12.040692 10 6 0 2.971512 12.130626 4.894055 11 6 0 0.999557 12.431913 4.301588 12 6 0 0.044968 10.310211 5.235655 13 6 0 0.064277 9.133267 4.230942 14 6 0 -1.252579 8.310133 4.388826 15 6 0 -1.247075 7.079944 3.480813 16 6 0 -1.420928 7.886508 5.817131 17 6 0 -2.169442 7.369961 8.065332 18 6 0 -0.874235 7.027262 7.792962 19 6 0 2.814061 4.523582 11.322376 20 6 0 0.071305 6.388393 8.713536 21 6 0 -0.192537 6.308648 10.084393 22 6 0 0.700510 5.696749 10.942115 23 6 0 1.887081 5.154652 10.438776 24 6 0 2.164360 5.234333 9.071828 25 6 0 1.261855 5.845905 8.221753 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217020 9.191712 1.985633 28 6 0 1.306613 9.651821 0.684948 29 6 0 0.400637 10.547867 0.149015 30 6 0 -0.631535 11.001412 0.958253 31 6 0 -0.717789 10.539231 2.255864 32 1 0 4.028135 12.282164 5.038544 33 1 0 0.071154 12.800431 3.897930 34 1 0 1.026358 7.880748 5.322886 35 1 0 -2.084113 8.960738 4.117920 36 1 0 -2.727433 7.222453 8.973518 37 1 0 -1.096369 6.741507 10.489473 38 1 0 0.491466 5.641226 12.000473 39 1 0 3.081863 4.815614 8.684643 40 1 0 1.469373 5.902913 7.163656 41 1 0 1.944194 8.496029 2.372370 42 1 0 0.507749 10.883019 -0.871659 43 1 0 -1.364383 11.708319 0.598538 44 1 0 -0.909881 10.827885 5.198377 45 1 0 0.190829 9.913823 6.237838 46 1 0 -0.389453 6.452566 3.715207 47 1 0 -2.156664 6.498614 3.621117 48 1 0 -1.184043 7.378477 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832626 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778208 0.000000 5 N 5.378412 3.427797 5.617149 3.005365 0.000000 6 N 6.183120 4.702401 5.768825 3.121383 1.348293 7 N 7.488895 4.539806 5.745836 4.797322 2.185601 8 N 2.551585 5.223642 7.403765 2.809682 4.514978 9 N 9.329650 12.576992 13.252701 9.030319 10.427697 10 C 7.350857 5.169963 5.811388 4.230301 2.075077 11 C 6.306618 3.318797 5.600062 4.118769 1.344191 12 C 3.965634 2.910616 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753791 3.991425 5.469355 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712920 6.230959 9.481426 5.005265 5.942896 18 C 2.538949 6.268492 8.773739 4.115048 5.456179 19 C 8.173506 11.465303 12.342629 8.000897 9.421256 20 C 3.976221 7.543753 9.507665 4.791884 6.230379 21 C 4.690739 8.615586 10.867729 6.118986 7.231755 22 C 6.061743 9.834930 11.684906 6.998927 8.170390 23 C 6.750405 10.111253 11.286031 6.791766 8.238099 24 C 6.282664 9.220154 9.983601 5.626057 7.374885 25 C 4.970312 7.909978 9.023285 4.493856 6.325288 26 C 5.199208 2.365593 3.614185 2.346011 2.877620 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606811 29 C 7.731749 3.612035 2.345549 4.925012 4.941819 30 C 6.820816 2.344404 3.601030 4.776970 4.388185 31 C 5.519010 1.357241 4.053578 3.666246 3.354638 32 H 8.264886 6.219500 6.217041 4.910570 3.113061 33 H 6.230795 2.672158 5.813075 4.650966 2.126861 34 H 4.165293 4.757585 5.715419 0.970864 3.415611 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444970 7.120242 10.554792 6.062926 6.844371 37 H 4.413350 8.617865 11.381201 6.625775 7.456164 38 H 6.757349 10.686952 12.732242 8.021280 9.016817 39 H 7.105368 9.668354 9.838991 5.800356 7.709988 40 H 4.910260 7.307747 8.011651 3.629798 5.812816 41 H 6.505546 4.498513 2.585328 2.240095 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901731 43 H 7.252860 2.556211 4.497958 5.741225 5.043747 44 H 3.699611 2.319879 6.397017 3.345311 2.052568 45 H 3.617291 3.891601 6.706825 2.576925 2.053898 46 H 4.227865 4.804232 5.416290 2.555832 5.204302 47 H 3.541567 4.577812 6.406883 3.897638 5.934004 48 H 4.647247 3.726995 4.682564 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829470 6.676384 0.000000 9 N 9.783020 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131514 10.833390 0.000000 11 C 2.202429 1.316532 5.757191 11.721556 2.080961 12 C 2.436013 3.585712 3.288425 9.918934 3.463417 13 C 3.210062 4.413991 2.959539 9.974461 4.227989 14 C 4.647663 5.820192 2.465138 10.012346 5.717898 15 C 5.698781 6.886925 3.135379 10.288310 6.730759 16 C 4.958176 6.459732 1.300751 8.866555 6.177226 17 C 6.433839 8.090423 2.300817 7.744262 7.690925 18 C 5.710566 7.604180 1.376174 6.844784 7.016961 19 C 8.855300 11.078852 6.466606 1.158954 9.960683 20 C 6.186065 8.270709 2.455428 5.378699 7.481502 21 C 7.164354 9.210738 3.726573 4.819529 8.417021 22 C 7.911245 10.037644 4.865502 3.500823 9.117634 23 C 7.799634 10.017808 5.071412 2.586640 8.976867 24 C 6.909395 9.159876 4.230099 3.503391 8.103341 25 C 6.047752 8.252133 2.851320 4.822609 7.313973 26 C 3.657743 4.167875 4.416633 11.330326 4.285454 27 C 4.038092 4.526795 5.178832 11.552572 4.491590 28 C 5.010345 4.954129 6.520976 12.879341 5.160712 29 C 5.603925 5.081529 7.184860 13.934203 5.624049 30 C 5.332527 4.753861 6.661157 13.758778 5.454137 31 C 4.410853 4.285667 5.338137 12.518359 4.806614 32 H 2.093596 2.144069 6.857739 10.847308 1.077169 33 H 3.225082 2.145468 6.092305 12.480942 3.138945 34 H 3.454150 5.367751 1.993141 8.157961 4.693504 35 H 5.072977 5.879989 3.315346 10.917316 6.017467 36 H 7.319844 8.950337 3.339854 7.701902 8.556293 37 H 7.536424 9.447084 4.069757 5.620791 8.769205 38 H 8.765122 10.843075 5.823335 3.479609 9.938014 39 H 7.111850 9.369801 4.865103 3.484919 8.239547 40 H 5.537809 7.720468 2.495071 5.635459 6.796463 41 H 3.975163 4.881318 4.934008 10.780684 4.541428 42 H 6.516882 5.768602 8.253556 14.943451 6.392973 43 H 6.087968 5.234860 7.413551 14.645064 6.117989 44 H 3.279278 3.905401 3.766903 10.645111 4.105478 45 H 2.600899 4.193049 2.688217 8.939079 3.801600 46 H 5.621115 7.058348 2.928424 9.534951 6.702695 47 H 6.657405 7.844356 3.442938 10.479398 7.722572 48 H 5.897771 6.796856 4.135520 11.231573 6.774505 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368084 2.891591 2.505242 1.499285 2.477731 17 C 7.059156 4.642817 4.775071 3.904006 4.685369 18 C 6.701570 4.261749 4.243118 3.657464 4.328558 19 C 10.729659 8.843139 8.893758 8.885361 9.193363 20 C 7.539965 5.241851 5.256237 4.914149 5.440382 21 C 8.506251 6.291198 6.504407 6.129365 6.731583 22 C 9.463005 7.367323 7.566657 7.320514 7.834370 23 C 9.560926 7.552856 7.595341 7.511086 7.870383 24 C 8.713043 6.706160 6.560961 6.562509 6.804676 25 C 7.668898 5.507051 5.307307 5.204433 5.504007 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988714 3.631445 2.524608 3.556886 3.573079 28 C 4.572010 4.768036 3.792937 4.697691 4.577416 29 C 4.599151 5.104595 4.333169 5.071151 5.083534 30 C 3.985559 4.385384 3.832051 4.404261 4.703202 31 C 3.273608 3.084381 2.547410 3.131199 3.707737 32 H 3.120547 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682259 4.707019 5.885209 34 H 4.664426 2.621646 1.920090 2.500079 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928169 5.584986 5.825537 4.937372 5.690481 37 H 8.663922 6.452976 6.799767 6.301022 7.018445 38 H 10.278347 8.231740 8.528919 8.252389 8.813458 39 H 9.030791 7.163019 6.898073 7.032289 7.137699 40 H 7.144228 5.017010 4.583699 4.572024 4.725233 41 H 4.483905 3.885449 2.719273 3.784178 3.663078 42 H 5.422492 6.151549 5.412470 6.114834 6.040430 43 H 4.452457 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666813 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207092 46 H 6.166504 4.169161 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812571 4.236032 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685834 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276219 6.743218 27 C 4.831429 7.193722 6.540891 10.560148 7.378071 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825330 8.127926 7.909868 12.698404 9.050875 31 C 4.495995 6.775064 6.558800 11.439565 7.717102 32 H 7.044166 8.467653 7.696366 10.057639 7.993661 33 H 5.482360 7.202604 7.028122 11.452168 8.018995 34 H 2.496702 4.242057 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724499 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025695 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283600 9.830544 6.939757 42 H 7.578837 9.968888 9.583965 13.944747 10.595664 43 H 6.468628 8.673090 8.597225 13.567628 9.808976 44 H 3.048889 4.665101 4.601942 9.545435 5.747013 45 H 2.623882 3.921970 3.447463 7.860570 4.309527 46 H 2.745581 4.788900 4.146489 8.476586 5.019931 47 H 2.700006 4.528847 4.396405 9.376472 5.559561 48 H 3.427346 5.714998 5.377460 10.154019 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012764 9.055332 9.014340 7.910071 6.698302 27 C 8.711419 9.628090 9.391617 8.171442 7.077119 28 C 10.088301 11.009970 10.756330 9.517862 8.443366 29 C 10.818251 11.836988 11.712193 10.533800 9.381856 30 C 10.271377 11.383818 11.419648 10.339552 9.106185 31 C 8.914011 10.045505 10.136030 9.105279 7.844625 32 H 8.885807 9.449494 9.195001 8.331444 7.694839 33 H 8.971349 10.023918 10.224392 9.401945 8.275182 34 H 5.160344 6.037530 5.860441 4.727909 3.549573 35 H 6.797826 8.060855 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296116 9.100728 8.731264 7.454520 6.457865 42 H 11.893289 12.903480 12.753144 11.555299 10.422635 43 H 10.977755 12.140525 12.261846 11.232149 9.968873 44 H 6.694120 7.868446 8.214034 7.466084 6.219113 45 H 5.285853 6.338273 6.570758 5.815836 4.650910 46 H 6.373854 7.347618 7.216202 6.058007 4.837749 47 H 6.757796 7.899585 8.039812 7.069646 5.768721 48 H 7.786304 8.873267 8.855658 7.735906 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174315 5.768812 6.330405 6.324684 33 H 3.350759 4.241786 4.665122 4.385997 3.517378 34 H 3.182782 3.590576 4.972496 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235580 8.262398 9.532877 9.935545 9.105921 37 H 8.310911 9.147162 10.505854 11.120003 10.450216 38 H 10.030571 10.650324 12.032891 12.827331 12.325719 39 H 8.136503 8.216119 9.515017 10.625660 10.571213 40 H 5.880859 6.139365 7.486953 8.480742 8.301538 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669939 6.125341 5.452812 46 H 3.359572 3.615950 4.721688 5.487573 5.324603 47 H 3.997810 4.616203 5.527938 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951514 31 32 33 34 35 31 C 0.000000 32 H 5.771042 0.000000 33 H 2.903763 4.150578 0.000000 34 H 4.417716 5.335165 5.210201 0.000000 35 H 2.797451 7.017050 4.408720 3.506188 0.000000 36 H 7.756711 9.312486 8.044098 5.277444 5.197338 37 H 9.075150 9.309783 9.028959 5.700655 6.818894 38 H 10.973157 10.250782 10.820447 7.063408 8.932380 39 H 9.408845 8.362945 9.784390 4.992150 8.045143 40 H 7.096869 7.194318 7.758591 2.737979 5.590533 41 H 3.357738 5.078003 4.935938 3.150641 4.414765 42 H 3.376615 7.020059 5.159076 6.903258 5.942121 43 H 2.128750 7.008723 3.760248 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528476 2.456103 45 H 4.131930 4.666076 3.717795 2.380891 3.252351 46 H 4.351818 7.433069 6.367176 2.574657 3.053682 47 H 4.501207 8.585470 6.689746 3.864963 2.512794 48 H 3.200029 7.614889 5.754176 3.670510 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278113 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294779 4.942075 4.287950 0.000000 40 H 4.757096 4.283378 4.941617 2.468957 0.000000 41 H 8.186650 8.843683 10.146954 7.394900 5.468650 42 H 10.990616 12.198386 13.898505 11.608720 9.502234 43 H 9.597978 11.071208 13.048292 11.517968 9.210520 44 H 5.527597 6.687972 8.667971 8.014704 5.811929 45 H 4.821169 5.458650 7.180071 6.351116 4.310360 46 H 5.805920 6.817177 8.371376 6.278929 3.955902 47 H 5.431197 6.953958 8.829570 7.477563 5.104173 48 H 6.719106 8.079165 9.864369 7.988278 5.618653 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182251 6.118873 1.768489 0.000000 46 H 3.380068 6.439970 6.187653 4.649091 4.322117 47 H 4.729278 6.819614 6.074926 4.773343 4.901184 48 H 3.322473 5.107264 4.707024 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392639 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8677796582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279510323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000046 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3560 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000279 0.000001347 -0.000000055 2 9 0.000001282 0.000001738 0.000000625 3 9 0.000000325 0.000000347 0.000000207 4 8 -0.000000083 -0.000000198 -0.000000075 5 7 0.000001362 -0.000000506 0.000000675 6 7 0.000001247 -0.000000949 0.000000711 7 7 0.000002555 -0.000000752 0.000001067 8 7 -0.000000585 0.000000171 -0.000000459 9 7 -0.000002473 -0.000003336 -0.000001191 10 6 0.000001897 -0.000001089 0.000000822 11 6 0.000002121 -0.000000047 0.000001108 12 6 0.000001008 0.000000299 0.000000447 13 6 0.000000224 0.000000404 0.000000198 14 6 -0.000000060 0.000001110 -0.000000078 15 6 -0.000000789 0.000001320 -0.000000381 16 6 -0.000000243 0.000000878 -0.000000021 17 6 -0.000000737 0.000000777 -0.000000242 18 6 -0.000000844 0.000000098 -0.000000515 19 6 -0.000002105 -0.000002741 -0.000000980 20 6 -0.000001109 -0.000000714 -0.000000513 21 6 -0.000001184 -0.000000896 -0.000000424 22 6 -0.000001525 -0.000001584 -0.000000731 23 6 -0.000001751 -0.000002117 -0.000000764 24 6 -0.000001727 -0.000001852 -0.000000763 25 6 -0.000001365 -0.000001179 -0.000000760 26 6 0.000000586 0.000000713 0.000000311 27 6 0.000000346 0.000000394 0.000000206 28 6 0.000000630 0.000000725 0.000000144 29 6 0.000001074 0.000001268 0.000000552 30 6 0.000001334 0.000001624 0.000000626 31 6 0.000001129 0.000001359 0.000000410 32 1 0.000001971 -0.000001872 0.000000940 33 1 0.000002225 0.000000551 0.000001045 34 1 -0.000000347 -0.000000344 -0.000000172 35 1 0.000000228 0.000001595 0.000000119 36 1 -0.000000705 0.000000750 -0.000000348 37 1 -0.000000960 -0.000000526 -0.000000451 38 1 -0.000001550 -0.000001729 -0.000000733 39 1 -0.000001942 -0.000002258 -0.000000941 40 1 -0.000001384 -0.000001012 -0.000000648 41 1 0.000000012 -0.000000105 0.000000027 42 1 0.000001260 0.000001480 0.000000608 43 1 0.000001696 0.000002113 0.000000791 44 1 0.000001252 0.000000733 0.000000592 45 1 0.000000730 -0.000000138 0.000000334 46 1 -0.000001085 0.000000821 -0.000000512 47 1 -0.000001060 0.000001780 -0.000000510 48 1 -0.000000601 0.000001549 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001114 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 0.000000043 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= -6.91D-11 DEPred=-1.45D-11 R= 4.75D+00 Trust test= 4.75D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.51798329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.836642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092294 6.695098 2 9 0 -1.721944 11.017713 3.033569 3 9 0 2.311674 9.208263 -0.085588 4 8 0 1.182232 8.320718 4.471592 5 7 0 1.081384 11.279534 4.988726 6 7 0 2.355799 11.068391 5.374962 7 7 0 2.181699 13.006226 4.224075 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565063 4.010541 12.040680 10 6 0 2.971525 12.130620 4.894058 11 6 0 0.999578 12.431909 4.301566 12 6 0 0.044969 10.310225 5.235652 13 6 0 0.064274 9.133276 4.230945 14 6 0 -1.252583 8.310145 4.388835 15 6 0 -1.247086 7.079954 3.480825 16 6 0 -1.420930 7.886523 5.817141 17 6 0 -2.169443 7.369968 8.065340 18 6 0 -0.874237 7.027269 7.792969 19 6 0 2.814066 4.523576 11.322368 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192566 6.308584 10.084387 22 6 0 0.700483 5.696683 10.942105 23 6 0 1.887084 5.154648 10.438772 24 6 0 2.164391 5.234393 9.071833 25 6 0 1.261884 5.845967 8.221762 26 6 0 0.183828 9.635115 2.804464 27 6 0 1.217013 9.191701 1.985634 28 6 0 1.306605 9.651801 0.684945 29 6 0 0.400632 10.547847 0.149008 30 6 0 -0.631537 11.001401 0.958244 31 6 0 -0.717791 10.539230 2.255858 32 1 0 4.028148 12.282155 5.038556 33 1 0 0.071182 12.800427 3.897894 34 1 0 1.026352 7.880757 5.322892 35 1 0 -2.084117 8.960751 4.117930 36 1 0 -2.727435 7.222461 8.973525 37 1 0 -1.096425 6.741391 10.489465 38 1 0 0.491416 5.641109 12.000456 39 1 0 3.081918 4.815722 8.684653 40 1 0 1.469424 5.903024 7.163673 41 1 0 1.944184 8.496018 2.372375 42 1 0 0.507744 10.882990 -0.871669 43 1 0 -1.364382 11.708309 0.598525 44 1 0 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6.230973 9.481422 5.005265 5.942906 18 C 2.538949 6.268503 8.773734 4.115048 5.456188 19 C 8.173509 11.465312 12.342615 8.000894 9.421262 20 C 3.976222 7.543765 9.507657 4.791884 6.230388 21 C 4.690740 8.615621 10.867738 6.119005 7.231808 22 C 6.061744 9.834961 11.684911 6.998942 8.170437 23 C 6.750408 10.111264 11.286019 6.791764 8.238106 24 C 6.282666 9.220143 9.983571 5.626034 7.374849 25 C 4.970314 7.909964 9.023256 4.493830 6.325247 26 C 5.199212 2.365593 3.614185 2.346010 2.877623 27 C 6.351656 3.615239 2.342758 2.634352 3.660055 28 C 7.500377 4.068644 1.341868 4.015712 4.606818 29 C 7.731753 3.612035 2.345548 4.925011 4.941827 30 C 6.820823 2.344404 3.601030 4.776969 4.388193 31 C 5.519018 1.357241 4.053578 3.666246 3.354645 32 H 8.264888 6.219513 6.217069 4.910567 3.113062 33 H 6.230819 2.672158 5.813052 4.650952 2.126861 34 H 4.165291 4.757586 5.715416 0.970864 3.415608 35 H 2.839519 2.353316 6.087182 3.347201 4.019382 36 H 2.444969 7.120255 10.554788 6.062926 6.844382 37 H 4.413352 8.617923 11.381227 6.625809 7.456254 38 H 6.757349 10.686997 12.732257 8.021305 9.016887 39 H 7.105371 9.668326 9.838943 5.800318 7.709921 40 H 4.910264 7.307711 8.011602 3.629742 5.812730 41 H 6.505544 4.498513 2.585328 2.240092 3.916334 42 H 8.755662 4.498949 2.583950 5.964110 5.901740 43 H 7.252870 2.556210 4.497958 5.741225 5.043757 44 H 3.699628 2.319879 6.397016 3.345311 2.052568 45 H 3.617294 3.891601 6.706828 2.576927 2.053897 46 H 4.227862 4.804230 5.416277 2.555832 5.204299 47 H 3.541559 4.577815 6.406877 3.897639 5.934005 48 H 4.647242 3.726992 4.682560 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829465 6.676384 0.000000 9 N 9.783014 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131509 10.833382 0.000000 11 C 2.202429 1.316532 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288431 9.918945 3.463417 13 C 3.210067 4.413988 2.959540 9.974462 4.227991 14 C 4.647665 5.820191 2.465138 10.012344 5.717899 15 C 5.698786 6.886922 3.135378 10.288303 6.730760 16 C 4.958173 6.459733 1.300751 8.866555 6.177224 17 C 6.433839 8.090437 2.300817 7.744265 7.690930 18 C 5.710565 7.604188 1.376174 6.844785 7.016962 19 C 8.855295 11.078854 6.466606 1.158954 9.960676 20 C 6.186063 8.270716 2.455428 5.378700 7.481502 21 C 7.164399 9.210798 3.726578 4.819529 8.417071 22 C 7.911283 10.037697 4.865505 3.500823 9.117678 23 C 7.799630 10.017811 5.071412 2.586639 8.976862 24 C 6.909343 9.159828 4.230095 3.503391 8.103284 25 C 6.047696 8.252083 2.851314 4.822609 7.313914 26 C 3.657758 4.167874 4.416633 11.330325 4.285464 27 C 4.038111 4.526792 5.178828 11.552563 4.491602 28 C 5.010368 4.954130 6.520972 12.879331 5.160730 29 C 5.603948 5.081536 7.184859 13.934197 5.624070 30 C 5.332547 4.753870 6.661158 13.758778 5.454157 31 C 4.410870 4.285673 5.338140 12.518361 4.806628 32 H 2.093596 2.144069 6.857731 10.847293 1.077169 33 H 3.225081 2.145468 6.092311 12.480956 3.138945 34 H 3.454150 5.367743 1.993138 8.157959 4.693499 35 H 5.072979 5.879993 3.315346 10.917316 6.017471 36 H 7.319843 8.950353 3.339854 7.701909 8.556298 37 H 7.536506 9.447189 4.069768 5.620790 8.769298 38 H 8.765186 10.843160 5.823341 3.479609 9.938088 39 H 7.111763 9.369712 4.865096 3.484920 8.239450 40 H 5.537704 7.720367 2.495059 5.635458 6.796353 41 H 3.975180 4.881310 4.934001 10.780671 4.541437 42 H 6.516907 5.768610 8.253554 14.943444 6.392997 43 H 6.087987 5.234873 7.413554 14.645066 6.118010 44 H 3.279276 3.905404 3.766914 10.645128 4.105479 45 H 2.600894 4.193050 2.688221 8.939094 3.801598 46 H 5.621117 7.058338 2.928423 9.534944 6.702693 47 H 6.657408 7.844355 3.442934 10.479386 7.722573 48 H 5.897782 6.796855 4.135519 11.231568 6.774512 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368087 2.891594 2.505242 1.499285 2.477731 17 C 7.059174 4.642829 4.775074 3.904005 4.685363 18 C 6.701583 4.261760 4.243121 3.657464 4.328553 19 C 10.729667 8.843150 8.893760 8.885360 9.193357 20 C 7.539978 5.241864 5.256241 4.914149 5.440376 21 C 8.506312 6.291246 6.504432 6.129372 6.731571 22 C 9.463059 7.367365 7.566677 7.320519 7.834358 23 C 9.560936 7.552868 7.595343 7.511086 7.870378 24 C 8.713006 6.706139 6.560944 6.562502 6.804678 25 C 7.668857 5.507025 5.307286 5.204426 5.504011 26 C 3.275488 2.527000 1.516899 2.515761 3.005633 27 C 3.988705 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083529 30 C 3.985561 4.385386 3.832051 4.404261 4.703198 31 C 3.273608 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682250 4.707017 5.885201 34 H 4.664420 2.621648 1.920090 2.500076 3.033647 35 H 4.646701 2.757424 2.158267 1.090012 2.154976 36 H 7.928189 5.584998 5.825541 4.937371 5.690474 37 H 8.664025 6.453054 6.799810 6.301037 7.018430 38 H 10.278429 8.231800 8.528950 8.252397 8.813443 39 H 9.030720 7.162976 6.898040 7.032279 7.137705 40 H 7.144142 5.016947 4.583653 4.572011 4.725247 41 H 4.483893 3.885450 2.719273 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040424 43 H 4.452462 5.044191 4.676144 5.091804 5.453722 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207091 46 H 6.166495 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018465 2.496354 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276218 6.743220 27 C 4.831426 7.193722 6.540889 10.560141 7.378068 28 C 6.074133 8.471122 7.884684 11.904868 8.754091 29 C 6.521385 8.909126 8.511750 12.921318 9.526841 30 C 5.825332 8.127932 7.909873 12.698404 9.050879 31 C 4.495998 6.775072 6.558806 11.439568 7.717107 32 H 7.044162 8.467652 7.696362 10.057625 7.993655 33 H 5.482367 7.202631 7.028141 11.452182 8.019014 34 H 2.496698 4.242055 3.231402 7.103541 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690561 36 H 3.480042 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724493 2.720696 4.572130 2.154556 38 H 6.850717 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025703 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830532 6.939749 42 H 7.578837 9.968891 9.583966 13.944741 10.595663 43 H 6.468632 8.673099 8.597232 13.567631 9.808982 44 H 3.048898 4.665121 4.601961 9.545453 5.747032 45 H 2.623881 3.921979 3.447475 7.860585 4.309542 46 H 2.745581 4.788895 4.146485 8.476579 5.019925 47 H 2.700004 4.528835 4.396395 9.376461 5.559550 48 H 3.427346 5.714993 5.377457 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012787 9.055351 9.014340 7.910050 6.698280 27 C 8.711434 9.628101 9.391610 8.171416 7.077093 28 C 10.088316 11.009981 10.756323 9.517835 8.443339 29 C 10.818271 11.837004 11.712189 10.533777 9.381832 30 C 10.271403 11.383840 11.419649 10.339532 9.106165 31 C 8.914039 10.045529 10.136034 9.105262 7.844606 32 H 8.885853 9.449534 9.194990 8.331378 7.694772 33 H 8.971414 10.023976 10.224408 9.401917 8.275150 34 H 5.160361 6.037543 5.860440 4.727889 3.549548 35 H 6.797836 8.060863 8.379135 7.515100 6.143211 36 H 2.914575 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296126 9.100734 8.731253 7.454491 6.457835 42 H 11.893308 12.903495 12.753139 11.555274 10.422610 43 H 10.977785 12.140550 12.261850 11.232132 9.968855 44 H 6.694174 7.868494 8.214052 7.466071 6.219095 45 H 5.285906 6.338320 6.570773 5.815817 4.650883 46 H 6.373840 7.347604 7.216196 6.058010 4.837755 47 H 6.757769 7.899559 8.039801 7.069652 5.768730 48 H 7.786296 8.873258 8.855654 7.735907 6.465827 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174629 5.174333 5.768837 6.330433 6.324709 33 H 3.350742 4.241765 4.665100 4.385978 3.517364 34 H 3.182781 3.590574 4.972494 5.854398 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235583 8.262397 9.532877 9.935548 9.105928 37 H 8.310952 9.147194 10.505887 11.120043 10.450263 38 H 10.030601 10.650346 12.032912 12.827359 12.325754 39 H 8.136467 8.216077 9.514973 10.625619 10.571176 40 H 5.880813 6.139316 7.486906 8.480697 8.301496 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224166 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452814 46 H 3.359566 3.615940 4.721677 5.487562 5.324594 47 H 3.997809 4.616199 5.527933 5.915378 5.449041 48 H 2.664453 3.042316 3.799656 4.217368 3.951508 31 32 33 34 35 31 C 0.000000 32 H 5.771060 0.000000 33 H 2.903751 4.150578 0.000000 34 H 4.417716 5.335160 5.210194 0.000000 35 H 2.797455 7.017054 4.408722 3.506185 0.000000 36 H 7.756719 9.312486 8.044128 5.277442 5.197338 37 H 9.075199 9.309872 9.029066 5.700685 6.818912 38 H 10.973193 10.250854 10.820533 7.063430 8.932391 39 H 9.408812 8.362834 9.784329 4.992116 8.045132 40 H 7.096828 7.194199 7.758515 2.737922 5.590519 41 H 3.357738 5.078017 4.935917 3.150637 4.414765 42 H 3.376615 7.020090 5.159058 6.903256 5.942124 43 H 2.128750 7.008749 3.760240 6.533407 4.522532 44 H 2.962870 5.150191 2.558233 3.528479 2.456104 45 H 4.131931 4.666073 3.717799 2.380894 3.252345 46 H 4.351812 7.433068 6.367163 2.574655 3.053682 47 H 4.501208 8.585472 6.689742 3.864959 2.512795 48 H 3.200025 7.614899 5.754164 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278091 0.000000 38 H 4.692972 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186646 8.843708 10.146970 7.394854 5.468597 42 H 10.990619 12.198425 13.898532 11.608678 9.502190 43 H 9.597988 11.071259 13.048331 11.517934 9.210481 44 H 5.527617 6.688056 8.668037 8.014670 5.811880 45 H 4.821178 5.458735 7.180137 6.351073 4.310294 46 H 5.805915 6.817159 8.371357 6.278939 3.955922 47 H 5.431185 6.953920 8.829536 7.477579 5.104203 48 H 6.719100 8.079155 9.864358 7.988282 5.618662 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705343 0.000000 45 H 4.475074 7.182254 6.118875 1.768489 0.000000 46 H 3.380057 6.439958 6.187645 4.649093 4.322117 47 H 4.729273 6.819611 6.074926 4.773346 4.901181 48 H 3.322474 5.107257 4.707018 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392636 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673427218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275141013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000050 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2324 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3533 3342. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000174 0.000001469 -0.000000167 2 9 0.000001373 0.000001650 0.000000615 3 9 0.000000420 0.000000326 0.000000138 4 8 -0.000000126 -0.000000203 -0.000000024 5 7 0.000001554 -0.000000016 0.000000699 6 7 0.000001497 -0.000001176 0.000000570 7 7 0.000002159 -0.000000608 0.000001192 8 7 -0.000000675 0.000000152 -0.000000122 9 7 -0.000002325 -0.000003373 -0.000001050 10 6 0.000001921 -0.000001428 0.000000987 11 6 0.000002038 -0.000000045 0.000000815 12 6 0.000000873 0.000000099 0.000000440 13 6 0.000000441 0.000000500 0.000000104 14 6 -0.000000166 0.000001107 -0.000000037 15 6 -0.000000735 0.000001345 -0.000000340 16 6 -0.000000466 0.000000805 -0.000000323 17 6 -0.000000481 0.000000568 -0.000000355 18 6 -0.000000757 0.000000017 -0.000000214 19 6 -0.000002137 -0.000002831 -0.000000995 20 6 -0.000001167 -0.000000626 -0.000000548 21 6 -0.000001178 -0.000000853 -0.000000701 22 6 -0.000001494 -0.000001537 -0.000000676 23 6 -0.000001851 -0.000002000 -0.000000930 24 6 -0.000001766 -0.000001893 -0.000000887 25 6 -0.000001488 -0.000001181 -0.000000565 26 6 0.000000597 0.000000780 0.000000241 27 6 0.000000384 0.000000403 0.000000118 28 6 0.000000576 0.000000625 0.000000436 29 6 0.000001087 0.000001317 0.000000458 30 6 0.000001307 0.000001648 0.000000604 31 6 0.000001001 0.000001364 0.000000597 32 1 0.000002017 -0.000001834 0.000000950 33 1 0.000002317 0.000000502 0.000001095 34 1 -0.000000332 -0.000000326 -0.000000136 35 1 0.000000237 0.000001642 0.000000091 36 1 -0.000000680 0.000000742 -0.000000312 37 1 -0.000000941 -0.000000467 -0.000000443 38 1 -0.000001520 -0.000001703 -0.000000702 39 1 -0.000001997 -0.000002265 -0.000000899 40 1 -0.000001397 -0.000001042 -0.000000661 41 1 -0.000000034 -0.000000057 -0.000000038 42 1 0.000001259 0.000001499 0.000000569 43 1 0.000001694 0.000002114 0.000000797 44 1 0.000001184 0.000000716 0.000000551 45 1 0.000000745 -0.000000096 0.000000368 46 1 -0.000001105 0.000000817 -0.000000524 47 1 -0.000001084 0.000001779 -0.000000508 48 1 -0.000000603 0.000001573 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000048 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.96D-11 DEPred=-1.84D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.15363889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97307 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 -0.00000 0.00000 0.00000 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0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12053 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.095717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900725 8.092283 6.695087 2 9 0 -1.721945 11.017704 3.033577 3 9 0 2.311685 9.208295 -0.085586 4 8 0 1.182237 8.320709 4.471585 5 7 0 1.081375 11.279528 4.988730 6 7 0 2.355797 11.068385 5.374947 7 7 0 2.181672 13.006239 4.224095 8 7 0 -0.474762 7.323546 6.509805 9 7 0 3.565056 4.010552 12.040693 10 6 0 2.971511 12.130626 4.894053 11 6 0 0.999555 12.431913 4.301590 12 6 0 0.044969 10.310209 5.235656 13 6 0 0.064278 9.133266 4.230942 14 6 0 -1.252578 8.310132 4.388825 15 6 0 -1.247075 7.079944 3.480812 16 6 0 -1.420928 7.886507 5.817130 17 6 0 -2.169442 7.369961 8.065332 18 6 0 -0.874235 7.027262 7.792961 19 6 0 2.814060 4.523583 11.322377 20 6 0 0.071304 6.388393 8.713535 21 6 0 -0.192535 6.308651 10.084393 22 6 0 0.700511 5.696753 10.942116 23 6 0 1.887080 5.154652 10.438777 24 6 0 2.164358 5.234330 9.071828 25 6 0 1.261854 5.845902 8.221752 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217021 9.191712 1.985633 28 6 0 1.306613 9.651823 0.684948 29 6 0 0.400638 10.547869 0.149016 30 6 0 -0.631535 11.001413 0.958254 31 6 0 -0.717789 10.539232 2.255864 32 1 0 4.028135 12.282165 5.038541 33 1 0 0.071151 12.800432 3.897935 34 1 0 1.026359 7.880746 5.322885 35 1 0 -2.084112 8.960737 4.117919 36 1 0 -2.727433 7.222453 8.973517 37 1 0 -1.096367 6.741514 10.489473 38 1 0 0.491469 5.641233 12.000474 39 1 0 3.081860 4.815608 8.684643 40 1 0 1.469370 5.902907 7.163656 41 1 0 1.944194 8.496029 2.372369 42 1 0 0.507750 10.883021 -0.871658 43 1 0 -1.364382 11.708321 0.598539 44 1 0 -0.909881 10.827883 5.198378 45 1 0 0.190831 9.913821 6.237838 46 1 0 -0.389453 6.452565 3.715206 47 1 0 -2.156664 6.498613 3.621116 48 1 0 -1.184042 7.378477 2.435933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832625 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654752 4.216150 4.778209 0.000000 5 N 5.378411 3.427795 5.617149 3.005366 0.000000 6 N 6.183120 4.702399 5.768821 3.121383 1.348293 7 N 7.488893 4.539805 5.745836 4.797324 2.185601 8 N 2.551585 5.223642 7.403766 2.809683 4.514978 9 N 9.329649 12.576991 13.252703 9.030319 10.427696 10 C 7.350857 5.169961 5.811385 4.230302 2.075077 11 C 6.306616 3.318796 5.600064 4.118771 1.344191 12 C 3.965634 2.910615 5.887940 2.415636 1.440378 13 C 3.993357 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790599 2.436244 3.824204 15 C 3.753791 3.991426 5.469356 2.902186 5.033091 16 C 1.732903 4.200378 7.107854 2.962345 4.296551 17 C 1.712921 6.230958 9.481426 5.005265 5.942895 18 C 2.538949 6.268491 8.773740 4.115048 5.456179 19 C 8.173506 11.465302 12.342631 8.000897 9.421256 20 C 3.976221 7.543752 9.507665 4.791884 6.230379 21 C 4.690739 8.615583 10.867729 6.118985 7.231752 22 C 6.061743 9.834927 11.684906 6.998926 8.170387 23 C 6.750405 10.111252 11.286032 6.791766 8.238098 24 C 6.282664 9.220154 9.983604 5.626058 7.374887 25 C 4.970312 7.909978 9.023287 4.493858 6.325290 26 C 5.199208 2.365593 3.614185 2.346011 2.877619 27 C 6.351656 3.615239 2.342758 2.634353 3.660051 28 C 7.500375 4.068644 1.341868 4.015714 4.606810 29 C 7.731749 3.612035 2.345549 4.925012 4.941818 30 C 6.820815 2.344404 3.601030 4.776970 4.388183 31 C 5.519009 1.357241 4.053578 3.666246 3.354637 32 H 8.264887 6.219498 6.217037 4.910571 3.113061 33 H 6.230792 2.672158 5.813078 4.650968 2.126861 34 H 4.165294 4.757584 5.715419 0.970864 3.415611 35 H 2.839518 2.353311 6.087181 3.347200 4.019380 36 H 2.444970 7.120240 10.554792 6.062926 6.844370 37 H 4.413350 8.617862 11.381200 6.625773 7.456159 38 H 6.757349 10.686949 12.732242 8.021279 9.016813 39 H 7.105368 9.668355 9.838994 5.800358 7.709992 40 H 4.910260 7.307748 8.011654 3.629801 5.812821 41 H 6.505547 4.498513 2.585328 2.240095 3.916333 42 H 8.755658 4.498949 2.583950 5.964111 5.901730 43 H 7.252859 2.556211 4.497958 5.741225 5.043746 44 H 3.699609 2.319880 6.397017 3.345311 2.052568 45 H 3.617291 3.891601 6.706824 2.576925 2.053898 46 H 4.227866 4.804232 5.416292 2.555832 5.204303 47 H 3.541568 4.577812 6.406884 3.897638 5.934004 48 H 4.647247 3.726995 4.682564 3.260515 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829471 6.676385 0.000000 9 N 9.783021 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131515 10.833391 0.000000 11 C 2.202429 1.316532 5.757191 11.721555 2.080961 12 C 2.436013 3.585712 3.288425 9.918933 3.463417 13 C 3.210061 4.413992 2.959539 9.974461 4.227989 14 C 4.647662 5.820192 2.465138 10.012346 5.717898 15 C 5.698780 6.886926 3.135380 10.288310 6.730758 16 C 4.958177 6.459732 1.300751 8.866555 6.177227 17 C 6.433840 8.090421 2.300817 7.744262 7.690925 18 C 5.710567 7.604179 1.376173 6.844784 7.016962 19 C 8.855302 11.078853 6.466606 1.158954 9.960684 20 C 6.186066 8.270708 2.455428 5.378699 7.481503 21 C 7.164353 9.210735 3.726573 4.819529 8.417019 22 C 7.911244 10.037641 4.865501 3.500823 9.117633 23 C 7.799635 10.017808 5.071412 2.586640 8.976868 24 C 6.909398 9.159880 4.230099 3.503391 8.103345 25 C 6.047755 8.252137 2.851320 4.822609 7.313977 26 C 3.657741 4.167875 4.416633 11.330327 4.285453 27 C 4.038089 4.526796 5.178833 11.552572 4.491588 28 C 5.010342 4.954129 6.520976 12.879342 5.160709 29 C 5.603921 5.081528 7.184860 13.934204 5.624045 30 C 5.332524 4.753859 6.661157 13.758778 5.454134 31 C 4.410851 4.285665 5.338137 12.518358 4.806611 32 H 2.093596 2.144069 6.857740 10.847311 1.077169 33 H 3.225082 2.145468 6.092304 12.480940 3.138945 34 H 3.454151 5.367752 1.993142 8.157961 4.693505 35 H 5.072976 5.879989 3.315346 10.917316 6.017466 36 H 7.319845 8.950335 3.339854 7.701902 8.556293 37 H 7.536420 9.447078 4.069756 5.620791 8.769201 38 H 8.765119 10.843071 5.823335 3.479609 9.938011 39 H 7.111855 9.369806 4.865104 3.484919 8.239553 40 H 5.537815 7.720474 2.495072 5.635459 6.796470 41 H 3.975161 4.881319 4.934008 10.780685 4.541427 42 H 6.516878 5.768601 8.253556 14.943452 6.392969 43 H 6.087965 5.234858 7.413551 14.645063 6.117986 44 H 3.279278 3.905401 3.766902 10.645109 4.105479 45 H 2.600900 4.193049 2.688216 8.939077 3.801601 46 H 5.621115 7.058349 2.928424 9.534952 6.702696 47 H 6.657404 7.844356 3.442939 10.479399 7.722571 48 H 5.897769 6.796857 4.135520 11.231574 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862133 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891591 2.505242 1.499285 2.477731 17 C 7.059154 4.642816 4.775070 3.904006 4.685370 18 C 6.701569 4.261748 4.243117 3.657464 4.328558 19 C 10.729658 8.843138 8.893758 8.885361 9.193364 20 C 7.539964 5.241850 5.256237 4.914149 5.440382 21 C 8.506247 6.291195 6.504406 6.129364 6.731584 22 C 9.463002 7.367320 7.566656 7.320514 7.834371 23 C 9.560925 7.552855 7.595340 7.511086 7.870384 24 C 8.713045 6.706160 6.560962 6.562509 6.804677 25 C 7.668900 5.507052 5.307308 5.204433 5.504007 26 C 3.275494 2.526999 1.516899 2.515761 3.005635 27 C 3.988716 3.631445 2.524608 3.556886 3.573079 28 C 4.572011 4.768036 3.792937 4.697691 4.577417 29 C 4.599151 5.104595 4.333169 5.071151 5.083535 30 C 3.985559 4.385383 3.832051 4.404261 4.703202 31 C 3.273608 3.084381 2.547410 3.131199 3.707737 32 H 3.120548 4.448941 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707019 5.885210 34 H 4.664427 2.621646 1.920090 2.500079 3.033648 35 H 4.646698 2.757425 2.158268 1.090012 2.154976 36 H 7.928166 5.584985 5.825537 4.937372 5.690481 37 H 8.663916 6.452971 6.799764 6.301022 7.018446 38 H 10.278342 8.231736 8.528917 8.252389 8.813459 39 H 9.030795 7.163021 6.898075 7.032290 7.137700 40 H 7.144233 5.017013 4.583701 4.572025 4.725233 41 H 4.483907 3.885449 2.719273 3.784178 3.663078 42 H 5.422493 6.151549 5.412470 6.114834 6.040431 43 H 4.452456 5.044188 4.676144 5.091803 5.453726 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207092 46 H 6.166506 4.169162 2.767311 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598901 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219748 0.000000 21 C 4.712548 3.018467 2.496352 3.709271 1.398292 22 C 5.963305 4.394558 3.763941 2.447042 2.416782 23 C 6.305994 5.195787 4.258153 1.427687 2.792063 24 C 5.520994 4.935157 3.752753 2.447906 2.416839 25 C 4.140482 3.757793 2.478376 3.711030 1.397696 26 C 3.835236 6.192378 5.727609 10.276219 6.743218 27 C 4.831429 7.193723 6.540891 10.560149 7.378072 28 C 6.074135 8.471123 7.884686 11.904878 8.754095 29 C 6.521385 8.909123 8.511749 12.921324 9.526841 30 C 5.825329 8.127925 7.909868 12.698403 9.050875 31 C 4.495995 6.775064 6.558799 11.439564 7.717101 32 H 7.044167 8.467654 7.696367 10.057642 7.993662 33 H 5.482359 7.202601 7.028120 11.452166 8.018993 34 H 2.496702 4.242058 3.231403 7.103543 3.825671 35 H 2.116862 4.256750 4.325282 9.776740 5.690559 36 H 3.480043 1.076064 2.205936 6.596149 2.931924 37 H 4.821529 2.724500 2.720693 4.572131 2.154555 38 H 6.850712 5.055125 4.635665 2.665218 3.396874 39 H 6.158583 5.872345 4.619221 2.667327 3.396753 40 H 3.755212 4.025694 2.674450 4.583196 2.142991 41 H 4.854064 7.113357 6.283601 9.830545 6.939758 42 H 7.578838 9.968888 9.583965 13.944748 10.595664 43 H 6.468628 8.673089 8.597224 13.567628 9.808975 44 H 3.048887 4.665098 4.601940 9.545433 5.747011 45 H 2.623883 3.921969 3.447462 7.860568 4.309525 46 H 2.745581 4.788901 4.146490 8.476586 5.019932 47 H 2.700007 4.528848 4.396406 9.376474 5.559562 48 H 3.427346 5.714999 5.377460 10.154020 6.477997 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404981 1.382448 0.000000 26 C 8.012763 9.055331 9.014340 7.910072 6.698304 27 C 8.711418 9.628090 9.391617 8.171443 7.077121 28 C 10.088301 11.009970 10.756331 9.517864 8.443368 29 C 10.818250 11.836987 11.712193 10.533802 9.381858 30 C 10.271375 11.383816 11.419647 10.339553 9.106186 31 C 8.914009 10.045504 10.136029 9.105280 7.844625 32 H 8.885806 9.449493 9.195004 8.331449 7.694844 33 H 8.971344 10.023913 10.224390 9.401946 8.275183 34 H 5.160343 6.037529 5.860441 4.727910 3.549575 35 H 6.797826 8.060855 8.379134 7.515106 6.143218 36 H 2.914581 4.237209 5.264648 5.281280 4.286543 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296116 9.100728 8.731265 7.454522 6.457867 42 H 11.893288 12.903479 12.753144 11.555301 10.422636 43 H 10.977753 12.140523 12.261845 11.232149 9.968874 44 H 6.694116 7.868442 8.214032 7.466083 6.219112 45 H 5.285849 6.338270 6.570756 5.815836 4.650911 46 H 6.373855 7.347619 7.216203 6.058007 4.837749 47 H 6.757798 7.899587 8.039813 7.069647 5.768721 48 H 7.786305 8.873267 8.855658 7.735906 6.465825 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174613 5.174312 5.768808 6.330400 6.324681 33 H 3.350761 4.241789 4.665125 4.386000 3.517380 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235579 8.262398 9.532877 9.935544 9.105920 37 H 8.310908 9.147160 10.505852 11.120001 10.450213 38 H 10.030570 10.650323 12.032890 12.827330 12.325717 39 H 8.136505 8.216122 9.515020 10.625663 10.571215 40 H 5.880861 6.139368 7.486956 8.480745 8.301541 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252792 45 H 3.444674 4.433482 5.669939 6.125340 5.452812 46 H 3.359573 3.615952 4.721690 5.487574 5.324604 47 H 3.997810 4.616203 5.527938 5.915382 5.449042 48 H 2.664454 3.042318 3.799660 4.217375 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771039 0.000000 33 H 2.903764 4.150578 0.000000 34 H 4.417716 5.335166 5.210202 0.000000 35 H 2.797451 7.017049 4.408719 3.506188 0.000000 36 H 7.756710 9.312487 8.044094 5.277444 5.197338 37 H 9.075147 9.309779 9.028951 5.700653 6.818893 38 H 10.973155 10.250780 10.820441 7.063407 8.932379 39 H 9.408847 8.362952 9.784393 4.992151 8.045144 40 H 7.096871 7.194325 7.758595 2.737981 5.590534 41 H 3.357738 5.078001 4.935942 3.150641 4.414765 42 H 3.376615 7.020054 5.159079 6.903258 5.942121 43 H 2.128750 7.008719 3.760249 6.533407 4.522528 44 H 2.962871 5.150192 2.558227 3.528475 2.456103 45 H 4.131930 4.666076 3.717794 2.380890 3.252351 46 H 4.351818 7.433070 6.367178 2.574657 3.053682 47 H 4.501207 8.585470 6.689746 3.864964 2.512794 48 H 3.200030 7.614887 5.754177 3.670509 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278114 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294778 4.942075 4.287950 0.000000 40 H 4.757095 4.283378 4.941617 2.468957 0.000000 41 H 8.186651 8.843682 10.146954 7.394903 5.468653 42 H 10.990616 12.198384 13.898503 11.608722 9.502237 43 H 9.597977 11.071205 13.048289 11.517970 9.210523 44 H 5.527594 6.687966 8.667966 8.014705 5.811930 45 H 4.821168 5.458645 7.180067 6.351117 4.310363 46 H 5.805920 6.817178 8.371377 6.278929 3.955901 47 H 5.431199 6.953960 8.829573 7.477563 5.104172 48 H 6.719107 8.079165 9.864370 7.988279 5.618653 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475072 7.182250 6.118873 1.768489 0.000000 46 H 3.380069 6.439971 6.187654 4.649091 4.322117 47 H 4.729278 6.819615 6.074926 4.773342 4.901184 48 H 3.322473 5.107265 4.707025 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8678270417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8279984147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000054 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2751 2636. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000288 0.000001337 -0.000000053 2 9 0.000001274 0.000001742 0.000000627 3 9 0.000000320 0.000000348 0.000000211 4 8 -0.000000089 -0.000000204 -0.000000079 5 7 0.000001354 -0.000000574 0.000000685 6 7 0.000001177 -0.000000903 0.000000709 7 7 0.000002635 -0.000000733 0.000001044 8 7 -0.000000599 0.000000189 -0.000000494 9 7 -0.000002487 -0.000003332 -0.000001204 10 6 0.000001903 -0.000001069 0.000000812 11 6 0.000002108 -0.000000094 0.000001159 12 6 0.000001033 0.000000331 0.000000450 13 6 0.000000198 0.000000399 0.000000205 14 6 -0.000000049 0.000001110 -0.000000078 15 6 -0.000000791 0.000001320 -0.000000387 16 6 -0.000000195 0.000000878 0.000000014 17 6 -0.000000759 0.000000792 -0.000000221 18 6 -0.000000838 0.000000100 -0.000000552 19 6 -0.000002087 -0.000002743 -0.000000964 20 6 -0.000001101 -0.000000725 -0.000000514 21 6 -0.000001186 -0.000000896 -0.000000410 22 6 -0.000001544 -0.000001578 -0.000000726 23 6 -0.000001740 -0.000002130 -0.000000747 24 6 -0.000001725 -0.000001844 -0.000000777 25 6 -0.000001366 -0.000001173 -0.000000779 26 6 0.000000587 0.000000701 0.000000320 27 6 0.000000329 0.000000397 0.000000225 28 6 0.000000633 0.000000736 0.000000116 29 6 0.000001073 0.000001261 0.000000557 30 6 0.000001334 0.000001621 0.000000633 31 6 0.000001158 0.000001348 0.000000401 32 1 0.000001964 -0.000001871 0.000000936 33 1 0.000002210 0.000000563 0.000001035 34 1 -0.000000352 -0.000000336 -0.000000190 35 1 0.000000230 0.000001589 0.000000121 36 1 -0.000000711 0.000000749 -0.000000347 37 1 -0.000000962 -0.000000532 -0.000000451 38 1 -0.000001553 -0.000001733 -0.000000732 39 1 -0.000001934 -0.000002259 -0.000000944 40 1 -0.000001383 -0.000001011 -0.000000639 41 1 0.000000016 -0.000000109 0.000000032 42 1 0.000001260 0.000001479 0.000000611 43 1 0.000001694 0.000002115 0.000000788 44 1 0.000001264 0.000000736 0.000000598 45 1 0.000000724 -0.000000140 0.000000320 46 1 -0.000001085 0.000000823 -0.000000512 47 1 -0.000001055 0.000001781 -0.000000511 48 1 -0.000000601 0.000001545 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001115 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 0.000000053 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= -2.68D-11 DEPred=-2.10D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.20642897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 -0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 0.00000 0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24597 A45 1.98973 0.00000 0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A55 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A56 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A57 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A58 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A59 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A60 2.09130 0.00000 0.00000 0.00000 0.00000 2.09130 A61 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A62 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A63 2.10764 -0.00000 0.00000 0.00000 0.00000 2.10764 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A66 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A67 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A68 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A69 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 A73 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A74 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A75 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 A76 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A77 2.12188 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-0.00841 D11 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D12 -3.07260 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 0.00000 0.00000 0.07981 D14 -1.37706 -0.00000 0.00000 -0.00002 -0.00002 -1.37707 D15 2.76821 -0.00000 0.00000 -0.00002 -0.00002 2.76819 D16 0.71943 -0.00000 0.00000 -0.00002 -0.00002 0.71941 D17 1.67889 -0.00000 0.00000 -0.00002 -0.00002 1.67888 D18 -0.45903 -0.00000 0.00000 -0.00002 -0.00002 -0.45904 D19 -2.50781 -0.00000 0.00000 -0.00002 -0.00002 -2.50782 D20 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13088 0.00000 0.00000 0.00000 0.00000 3.13089 D22 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D28 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D29 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3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.629853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900728 8.092294 6.695099 2 9 0 -1.721944 11.017714 3.033568 3 9 0 2.311672 9.208259 -0.085588 4 8 0 1.182231 8.320719 4.471592 5 7 0 1.081385 11.279534 4.988725 6 7 0 2.355799 11.068391 5.374964 7 7 0 2.181704 13.006224 4.224073 8 7 0 -0.474764 7.323562 6.509814 9 7 0 3.565065 4.010542 12.040679 10 6 0 2.971528 12.130618 4.894059 11 6 0 0.999582 12.431908 4.301563 12 6 0 0.044969 10.310226 5.235652 13 6 0 0.064273 9.133277 4.230945 14 6 0 -1.252584 8.310147 4.388836 15 6 0 -1.247088 7.079955 3.480827 16 6 0 -1.420930 7.886525 5.817143 17 6 0 -2.169444 7.369968 8.065341 18 6 0 -0.874237 7.027270 7.792969 19 6 0 2.814067 4.523577 11.322367 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192570 6.308576 10.084386 22 6 0 0.700479 5.696675 10.942104 23 6 0 1.887085 5.154648 10.438772 24 6 0 2.164396 5.234402 9.071834 25 6 0 1.261888 5.845976 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217012 9.191700 1.985634 28 6 0 1.306604 9.651799 0.684944 29 6 0 0.400631 10.547844 0.149007 30 6 0 -0.631537 11.001400 0.958243 31 6 0 -0.717791 10.539230 2.255857 32 1 0 4.028151 12.282152 5.038559 33 1 0 0.071187 12.800426 3.897890 34 1 0 1.026351 7.880758 5.322893 35 1 0 -2.084117 8.960753 4.117931 36 1 0 -2.727436 7.222460 8.973525 37 1 0 -1.096432 6.741376 10.489464 38 1 0 0.491409 5.641095 12.000454 39 1 0 3.081925 4.815737 8.684654 40 1 0 1.469431 5.903038 7.163675 41 1 0 1.944183 8.496017 2.372375 42 1 0 0.507742 10.882987 -0.871670 43 1 0 -1.364382 11.708308 0.598524 44 1 0 -0.909876 10.827907 5.198368 45 1 0 0.190824 9.913842 6.237837 46 1 0 -0.389464 6.452578 3.715217 47 1 0 -2.156675 6.498626 3.621139 48 1 0 -1.184062 7.378484 2.435946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832641 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778206 0.000000 5 N 5.378423 3.427804 5.617156 3.005359 0.000000 6 N 6.183121 4.702413 5.768853 3.121385 1.348293 7 N 7.488911 4.539817 5.745834 4.797309 2.185601 8 N 2.551584 5.223649 7.403759 2.809680 4.514978 9 N 9.329652 12.577002 13.252683 9.030315 10.427702 10 C 7.350864 5.169977 5.811409 4.230295 2.075077 11 C 6.306638 3.318804 5.600053 4.118756 1.344191 12 C 3.965645 2.910617 5.887942 2.415635 1.440378 13 C 3.993361 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063980 5.790595 2.436244 3.824204 15 C 3.753785 3.991425 5.469347 2.902188 5.033091 16 C 1.732903 4.200386 7.107850 2.962343 4.296553 17 C 1.712920 6.230975 9.481422 5.005265 5.942909 18 C 2.538949 6.268505 8.773733 4.115048 5.456189 19 C 8.173509 11.465313 12.342613 8.000893 9.421261 20 C 3.976223 7.543766 9.507656 4.791884 6.230389 21 C 4.690740 8.615625 10.867740 6.119007 7.231814 22 C 6.061744 9.834965 11.684912 6.998944 8.170442 23 C 6.750408 10.111265 11.286017 6.791763 8.238105 24 C 6.282667 9.220141 9.983567 5.626031 7.374843 25 C 4.970314 7.909962 9.023252 4.493827 6.325241 26 C 5.199213 2.365593 3.614185 2.346010 2.877624 27 C 6.351656 3.615239 2.342758 2.634351 3.660055 28 C 7.500377 4.068644 1.341867 4.015712 4.606818 29 C 7.731754 3.612035 2.345548 4.925011 4.941829 30 C 6.820824 2.344404 3.601030 4.776969 4.388195 31 C 5.519019 1.357241 4.053578 3.666246 3.354646 32 H 8.264889 6.219515 6.217073 4.910567 3.113062 33 H 6.230824 2.672158 5.813048 4.650950 2.126861 34 H 4.165291 4.757586 5.715415 0.970864 3.415607 35 H 2.839519 2.353317 6.087183 3.347200 4.019382 36 H 2.444968 7.120257 10.554788 6.062926 6.844385 37 H 4.413352 8.617930 11.381231 6.625814 7.456265 38 H 6.757349 10.687002 12.732259 8.021308 9.016896 39 H 7.105372 9.668322 9.838938 5.800313 7.709911 40 H 4.910265 7.307706 8.011596 3.629735 5.812718 41 H 6.505543 4.498513 2.585328 2.240092 3.916335 42 H 8.755663 4.498949 2.583950 5.964110 5.901741 43 H 7.252871 2.556210 4.497958 5.741225 5.043758 44 H 3.699632 2.319879 6.397016 3.345311 2.052568 45 H 3.617295 3.891601 6.706828 2.576927 2.053897 46 H 4.227861 4.804229 5.416275 2.555832 5.204299 47 H 3.541557 4.577815 6.406876 3.897639 5.934005 48 H 4.647241 3.726991 4.682560 3.260522 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829464 6.676383 0.000000 9 N 9.783012 11.997305 7.608336 0.000000 10 C 1.318605 1.356241 6.131508 10.833379 0.000000 11 C 2.202429 1.316532 5.757193 11.721563 2.080961 12 C 2.436013 3.585712 3.288431 9.918946 3.463417 13 C 3.210068 4.413987 2.959540 9.974462 4.227991 14 C 4.647665 5.820191 2.465138 10.012345 5.717899 15 C 5.698786 6.886921 3.135378 10.288303 6.730761 16 C 4.958172 6.459734 1.300751 8.866555 6.177224 17 C 6.433839 8.090440 2.300817 7.744265 7.690931 18 C 5.710564 7.604189 1.376174 6.844785 7.016962 19 C 8.855293 11.078852 6.466606 1.158954 9.960674 20 C 6.186062 8.270717 2.455428 5.378700 7.481501 21 C 7.164403 9.210805 3.726579 4.819529 8.417077 22 C 7.911287 10.037702 4.865506 3.500823 9.117682 23 C 7.799628 10.017810 5.071412 2.586639 8.976860 24 C 6.909335 9.159820 4.230094 3.503391 8.103275 25 C 6.047688 8.252075 2.851313 4.822609 7.313905 26 C 3.657760 4.167874 4.416632 11.330325 4.285466 27 C 4.038114 4.526791 5.178828 11.552562 4.491604 28 C 5.010372 4.954130 6.520972 12.879330 5.160733 29 C 5.603952 5.081537 7.184858 13.934196 5.624074 30 C 5.332550 4.753871 6.661158 13.758778 5.454160 31 C 4.410872 4.285674 5.338140 12.518361 4.806631 32 H 2.093596 2.144069 6.857729 10.847289 1.077169 33 H 3.225081 2.145468 6.092311 12.480956 3.138945 34 H 3.454149 5.367741 1.993137 8.157959 4.693498 35 H 5.072980 5.879994 3.315346 10.917316 6.017472 36 H 7.319844 8.950357 3.339854 7.701910 8.556299 37 H 7.536516 9.447202 4.069769 5.620790 8.769309 38 H 8.765193 10.843170 5.823342 3.479609 9.938096 39 H 7.111750 9.369699 4.865095 3.484920 8.239435 40 H 5.537690 7.720353 2.495058 5.635458 6.796338 41 H 3.975182 4.881308 4.934000 10.780670 4.541438 42 H 6.516911 5.768612 8.253553 14.943443 6.393000 43 H 6.087990 5.234876 7.413554 14.645066 6.118014 44 H 3.279276 3.905404 3.766916 10.645130 4.105479 45 H 2.600894 4.193050 2.688221 8.939096 3.801598 46 H 5.621117 7.058337 2.928423 9.534944 6.702692 47 H 6.657408 7.844355 3.442934 10.479386 7.722573 48 H 5.897784 6.796855 4.135520 11.231568 6.774513 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429397 1.547585 0.000000 14 C 4.697743 2.530032 1.560956 0.000000 15 C 5.862127 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059178 4.642832 4.775075 3.904005 4.685362 18 C 6.701584 4.261762 4.243122 3.657464 4.328553 19 C 10.729667 8.843151 8.893760 8.885360 9.193357 20 C 7.539979 5.241865 5.256242 4.914149 5.440376 21 C 8.506319 6.291252 6.504435 6.129372 6.731570 22 C 9.463065 7.367370 7.566680 7.320520 7.834357 23 C 9.560936 7.552869 7.595343 7.511086 7.870378 24 C 8.713001 6.706136 6.560941 6.562502 6.804679 25 C 7.668851 5.507022 5.307284 5.204425 5.504012 26 C 3.275487 2.527000 1.516899 2.515761 3.005632 27 C 3.988704 3.631446 2.524607 3.556883 3.573073 28 C 4.572003 4.768038 3.792937 4.697689 4.577409 29 C 4.599149 5.104598 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707734 32 H 3.120547 4.448940 5.126400 6.639663 7.570833 33 H 1.077347 2.826905 3.682249 4.707017 5.885199 34 H 4.664418 2.621648 1.920090 2.500076 3.033647 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928193 5.585001 5.825541 4.937371 5.690473 37 H 8.664037 6.453064 6.799815 6.301039 7.018428 38 H 10.278439 8.231807 8.528954 8.252398 8.813441 39 H 9.030709 7.162970 6.898036 7.032277 7.137707 40 H 7.144130 5.016939 4.583647 4.572009 4.725249 41 H 4.483891 3.885450 2.719272 3.784175 3.663073 42 H 5.422491 6.151552 5.412470 6.114833 6.040422 43 H 4.452463 5.044191 4.676144 5.091804 5.453721 44 H 2.650115 1.086790 2.180974 2.666816 4.136521 45 H 3.277789 1.087552 2.157062 2.841491 4.207091 46 H 6.166494 4.169161 2.767309 2.156224 1.088145 47 H 6.754908 4.688517 3.499409 2.165259 1.088569 48 H 5.812566 4.236034 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586121 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709271 1.398292 22 C 5.963309 4.394557 3.763943 2.447042 2.416783 23 C 6.305995 5.195791 4.258155 1.427686 2.792064 24 C 5.520990 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757800 2.478377 3.711030 1.397696 26 C 3.835237 6.192382 5.727612 10.276218 6.743220 27 C 4.831426 7.193722 6.540889 10.560140 7.378067 28 C 6.074133 8.471122 7.884684 11.904867 8.754091 29 C 6.521385 8.909126 8.511750 12.921318 9.526840 30 C 5.825332 8.127934 7.909874 12.698404 9.050880 31 C 4.495998 6.775074 6.558807 11.439568 7.717108 32 H 7.044161 8.467653 7.696361 10.057621 7.993653 33 H 5.482369 7.202635 7.028144 11.452183 8.019016 34 H 2.496697 4.242055 3.231401 7.103541 3.825669 35 H 2.116862 4.256751 4.325283 9.776740 5.690561 36 H 3.480042 1.076064 2.205937 6.596157 2.931928 37 H 4.821541 2.724492 2.720697 4.572130 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158577 5.872353 4.619221 2.667327 3.396754 40 H 3.755204 4.025704 2.674451 4.583195 2.142991 41 H 4.854059 7.113352 6.283594 9.830531 6.939748 42 H 7.578837 9.968891 9.583966 13.944740 10.595663 43 H 6.468632 8.673101 8.597233 13.567631 9.808983 44 H 3.048899 4.665125 4.601964 9.545455 5.747035 45 H 2.623881 3.921981 3.447476 7.860586 4.309543 46 H 2.745581 4.788894 4.146485 8.476579 5.019925 47 H 2.700003 4.528833 4.396394 9.376461 5.559548 48 H 3.427346 5.714992 5.377456 10.154014 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404601 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012790 9.055353 9.014340 7.910048 6.698277 27 C 8.711436 9.628103 9.391609 8.171412 7.077089 28 C 10.088318 11.009983 10.756322 9.517832 8.443336 29 C 10.818274 11.837006 11.712189 10.533774 9.381829 30 C 10.271406 11.383842 11.419649 10.339530 9.106162 31 C 8.914042 10.045532 10.136034 9.105259 7.844603 32 H 8.885857 9.449537 9.194986 8.331367 7.694762 33 H 8.971422 10.023983 10.224409 9.401912 8.275145 34 H 5.160363 6.037545 5.860440 4.727887 3.549545 35 H 6.797837 8.060864 8.379135 7.515099 6.143210 36 H 2.914574 4.237207 5.264655 5.281293 4.286556 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296127 9.100735 8.731252 7.454487 6.457831 42 H 11.893311 12.903497 12.753138 11.555271 10.422607 43 H 10.977788 12.140553 12.261850 11.232129 9.968852 44 H 6.694181 7.868500 8.214054 7.466069 6.219093 45 H 5.285913 6.338326 6.570774 5.815814 4.650879 46 H 6.373839 7.347602 7.216196 6.058011 4.837756 47 H 6.757765 7.899556 8.039800 7.069653 5.768732 48 H 7.786295 8.873257 8.855654 7.735908 6.465828 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174631 5.174335 5.768841 6.330437 6.324713 33 H 3.350740 4.241762 4.665097 4.385975 3.517362 34 H 3.182781 3.590573 4.972493 5.854397 5.615796 35 H 2.706202 3.936684 4.874416 4.944208 4.032103 36 H 7.235584 8.262397 9.532877 9.935548 9.105929 37 H 8.310957 9.147198 10.505891 11.120047 10.450268 38 H 10.030605 10.650348 12.032915 12.827363 12.325758 39 H 8.136462 8.216071 9.514968 10.625614 10.571172 40 H 5.880807 6.139310 7.486900 8.480691 8.301491 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164010 5.224166 4.252791 45 H 3.444675 4.433485 5.669943 6.125344 5.452814 46 H 3.359565 3.615939 4.721675 5.487560 5.324593 47 H 3.997809 4.616199 5.527933 5.915377 5.449040 48 H 2.664453 3.042316 3.799655 4.217367 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771063 0.000000 33 H 2.903749 4.150578 0.000000 34 H 4.417716 5.335158 5.210192 0.000000 35 H 2.797455 7.017055 4.408723 3.506185 0.000000 36 H 7.756720 9.312486 8.044133 5.277442 5.197338 37 H 9.075205 9.309883 9.029079 5.700689 6.818914 38 H 10.973197 10.250862 10.820544 7.063432 8.932393 39 H 9.408807 8.362817 9.784320 4.992112 8.045130 40 H 7.096823 7.194182 7.758505 2.737915 5.590518 41 H 3.357738 5.078019 4.935914 3.150637 4.414765 42 H 3.376615 7.020095 5.159055 6.903256 5.942124 43 H 2.128750 7.008753 3.760239 6.533407 4.522533 44 H 2.962870 5.150191 2.558233 3.528479 2.456105 45 H 4.131931 4.666072 3.717800 2.380895 3.252344 46 H 4.351811 7.433067 6.367161 2.574656 3.053682 47 H 4.501207 8.585472 6.689742 3.864959 2.512795 48 H 3.200025 7.614900 5.754162 3.670512 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278088 0.000000 38 H 4.692971 2.452539 0.000000 39 H 6.294795 4.942074 4.287950 0.000000 40 H 4.757113 4.283379 4.941616 2.468955 0.000000 41 H 8.186645 8.843712 10.146972 7.394849 5.468591 42 H 10.990619 12.198429 13.898535 11.608672 9.502184 43 H 9.597990 11.071265 13.048335 11.517929 9.210476 44 H 5.527621 6.688067 8.668045 8.014666 5.811873 45 H 4.821180 5.458745 7.180144 6.351068 4.310286 46 H 5.805914 6.817157 8.371355 6.278941 3.955926 47 H 5.431183 6.953915 8.829532 7.477582 5.104207 48 H 6.719099 8.079154 9.864357 7.988283 5.618664 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182254 6.118875 1.768489 0.000000 46 H 3.380056 6.439956 6.187644 4.649094 4.322117 47 H 4.729273 6.819610 6.074925 4.773347 4.901180 48 H 3.322474 5.107256 4.707017 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8672835863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8274549669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000059 -0.000007 0.000014 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3090. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3469 3291. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3090. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1367 9. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000166 0.000001482 -0.000000177 2 9 0.000001383 0.000001645 0.000000611 3 9 0.000000427 0.000000325 0.000000134 4 8 -0.000000125 -0.000000200 -0.000000014 5 7 0.000001586 0.000000060 0.000000689 6 7 0.000001547 -0.000001218 0.000000564 7 7 0.000002075 -0.000000604 0.000001204 8 7 -0.000000675 0.000000137 -0.000000083 9 7 -0.000002310 -0.000003376 -0.000001035 10 6 0.000001923 -0.000001470 0.000001012 11 6 0.000002031 -0.000000021 0.000000773 12 6 0.000000851 0.000000072 0.000000439 13 6 0.000000469 0.000000505 0.000000094 14 6 -0.000000181 0.000001108 -0.000000033 15 6 -0.000000731 0.000001345 -0.000000336 16 6 -0.000000505 0.000000804 -0.000000358 17 6 -0.000000457 0.000000550 -0.000000370 18 6 -0.000000749 0.000000012 -0.000000179 19 6 -0.000002154 -0.000002830 -0.000001010 20 6 -0.000001175 -0.000000615 -0.000000552 21 6 -0.000001176 -0.000000850 -0.000000724 22 6 -0.000001476 -0.000001540 -0.000000676 23 6 -0.000001859 -0.000001989 -0.000000947 24 6 -0.000001771 -0.000001900 -0.000000879 25 6 -0.000001494 -0.000001185 -0.000000542 26 6 0.000000601 0.000000791 0.000000227 27 6 0.000000393 0.000000403 0.000000103 28 6 0.000000576 0.000000609 0.000000470 29 6 0.000001089 0.000001324 0.000000447 30 6 0.000001302 0.000001654 0.000000599 31 6 0.000000975 0.000001369 0.000000614 32 1 0.000002026 -0.000001831 0.000000952 33 1 0.000002337 0.000000492 0.000001106 34 1 -0.000000326 -0.000000328 -0.000000125 35 1 0.000000237 0.000001647 0.000000089 36 1 -0.000000676 0.000000742 -0.000000312 37 1 -0.000000938 -0.000000460 -0.000000442 38 1 -0.000001516 -0.000001699 -0.000000702 39 1 -0.000002005 -0.000002266 -0.000000894 40 1 -0.000001399 -0.000001045 -0.000000667 41 1 -0.000000040 -0.000000051 -0.000000045 42 1 0.000001259 0.000001501 0.000000565 43 1 0.000001695 0.000002113 0.000000798 44 1 0.000001173 0.000000711 0.000000547 45 1 0.000000748 -0.000000094 0.000000378 46 1 -0.000001106 0.000000815 -0.000000526 47 1 -0.000001088 0.000001778 -0.000000507 48 1 -0.000000604 0.000001577 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000060 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -3.18D-12 DEPred=-2.63D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.52836186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47313 0.52687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 -0.00000 0.00000 3.23695 R3 2.56481 -0.00000 -0.00000 0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R5 2.65100 0.00000 -0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 -0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 -0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 -0.00000 -0.00000 0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 -0.00000 -0.00000 0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 -0.00000 0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 -0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 -0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 -0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 -0.00000 0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R31 2.77066 -0.00000 -0.00000 0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 -0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 -0.00000 0.00000 2.04263 R37 2.64236 -0.00000 -0.00000 0.00000 -0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 -0.00000 0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 -0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 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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=-2.365224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900727 8.092288 6.695092 2 9 0 -1.721944 11.017709 3.033573 3 9 0 2.311679 9.208278 -0.085587 4 8 0 1.182234 8.320713 4.471589 5 7 0 1.081380 11.279531 4.988728 6 7 0 2.355798 11.068388 5.374954 7 7 0 2.181687 13.006232 4.224084 8 7 0 -0.474763 7.323553 6.509809 9 7 0 3.565060 4.010547 12.040686 10 6 0 2.971519 12.130622 4.894056 11 6 0 0.999567 12.431911 4.301577 12 6 0 0.044969 10.310217 5.235654 13 6 0 0.064276 9.133271 4.230943 14 6 0 -1.252581 8.310139 4.388830 15 6 0 -1.247081 7.079949 3.480819 16 6 0 -1.420929 7.886516 5.817136 17 6 0 -2.169443 7.369964 8.065336 18 6 0 -0.874236 7.027266 7.792965 19 6 0 2.814064 4.523580 11.322372 20 6 0 0.071304 6.388394 8.713537 21 6 0 -0.192552 6.308616 10.084390 22 6 0 0.700496 5.696716 10.942110 23 6 0 1.887082 5.154650 10.438774 24 6 0 2.164376 5.234364 9.071831 25 6 0 1.261870 5.845937 8.221757 26 6 0 0.183830 9.635115 2.804465 27 6 0 1.217016 9.191706 1.985633 28 6 0 1.306609 9.651811 0.684946 29 6 0 0.400635 10.547857 0.149012 30 6 0 -0.631536 11.001407 0.958248 31 6 0 -0.717790 10.539231 2.255861 32 1 0 4.028142 12.282159 5.038548 33 1 0 0.071168 12.800429 3.897914 34 1 0 1.026355 7.880752 5.322889 35 1 0 -2.084114 8.960745 4.117925 36 1 0 -2.727434 7.222456 8.973521 37 1 0 -1.096398 6.741449 10.489469 38 1 0 0.491441 5.641167 12.000465 39 1 0 3.081891 4.815669 8.684648 40 1 0 1.469399 5.902969 7.163665 41 1 0 1.944189 8.496023 2.372372 42 1 0 0.507746 10.883005 -0.871663 43 1 0 -1.364382 11.708315 0.598532 44 1 0 -0.909878 10.827894 5.198373 45 1 0 0.190828 9.913831 6.237838 46 1 0 -0.389458 6.452571 3.715211 47 1 0 -2.156669 6.498619 3.621127 48 1 0 -1.184051 7.378480 2.435940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832633 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654752 4.216151 4.778208 0.000000 5 N 5.378417 3.427799 5.617152 3.005363 0.000000 6 N 6.183121 4.702405 5.768836 3.121384 1.348293 7 N 7.488902 4.539810 5.745835 4.797317 2.185601 8 N 2.551585 5.223645 7.403763 2.809682 4.514978 9 N 9.329651 12.576996 13.252694 9.030318 10.427699 10 C 7.350860 5.169968 5.811396 4.230299 2.075077 11 C 6.306626 3.318799 5.600059 4.118764 1.344191 12 C 3.965639 2.910616 5.887941 2.415635 1.440378 13 C 3.993359 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063978 5.790597 2.436244 3.824204 15 C 3.753788 3.991425 5.469352 2.902187 5.033091 16 C 1.732903 4.200382 7.107852 2.962344 4.296552 17 C 1.712920 6.230966 9.481424 5.005265 5.942901 18 C 2.538949 6.268497 8.773737 4.115048 5.456183 19 C 8.173507 11.465307 12.342622 8.000895 9.421259 20 C 3.976222 7.543758 9.507661 4.791884 6.230383 21 C 4.690739 8.615603 10.867734 6.118996 7.231782 22 C 6.061743 9.834945 11.684909 6.998935 8.170413 23 C 6.750406 10.111258 11.286025 6.791765 8.238102 24 C 6.282665 9.220148 9.983587 5.626045 7.374866 25 C 4.970313 7.909970 9.023271 4.493843 6.325267 26 C 5.199210 2.365593 3.614185 2.346011 2.877621 27 C 6.351656 3.615239 2.342758 2.634352 3.660053 28 C 7.500376 4.068644 1.341868 4.015713 4.606814 29 C 7.731751 3.612035 2.345549 4.925012 4.941823 30 C 6.820819 2.344404 3.601030 4.776970 4.388188 31 C 5.519014 1.357241 4.053578 3.666246 3.354641 32 H 8.264888 6.219506 6.217053 4.910569 3.113062 33 H 6.230807 2.672158 5.813064 4.650960 2.126861 34 H 4.165292 4.757585 5.715417 0.970864 3.415610 35 H 2.839519 2.353314 6.087182 3.347200 4.019381 36 H 2.444969 7.120248 10.554790 6.062926 6.844377 37 H 4.413351 8.617894 11.381215 6.625792 7.456209 38 H 6.757349 10.686974 12.732250 8.021293 9.016852 39 H 7.105370 9.668340 9.838967 5.800337 7.709954 40 H 4.910262 7.307728 8.011627 3.629769 5.812772 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755660 4.498949 2.583950 5.964111 5.901735 43 H 7.252865 2.556210 4.497958 5.741225 5.043751 44 H 3.699620 2.319879 6.397017 3.345311 2.052568 45 H 3.617293 3.891601 6.706826 2.576926 2.053897 46 H 4.227864 4.804231 5.416284 2.555832 5.204301 47 H 3.541563 4.577814 6.406880 3.897639 5.934004 48 H 4.647244 3.726994 4.682562 3.260518 5.183349 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829468 6.676384 0.000000 9 N 9.783017 11.997306 7.608336 0.000000 10 C 1.318605 1.356241 6.131512 10.833386 0.000000 11 C 2.202429 1.316532 5.757192 11.721559 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210064 4.413990 2.959539 9.974462 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698783 6.886924 3.135379 10.288307 6.730759 16 C 4.958175 6.459733 1.300751 8.866555 6.177226 17 C 6.433840 8.090430 2.300817 7.744263 7.690928 18 C 5.710566 7.604184 1.376174 6.844785 7.016962 19 C 8.855298 11.078853 6.466606 1.158954 9.960680 20 C 6.186064 8.270713 2.455428 5.378700 7.481502 21 C 7.164377 9.210768 3.726576 4.819529 8.417047 22 C 7.911265 10.037670 4.865503 3.500823 9.117657 23 C 7.799632 10.017809 5.071412 2.586639 8.976864 24 C 6.909369 9.159852 4.230097 3.503391 8.103312 25 C 6.047724 8.252108 2.851317 4.822609 7.313944 26 C 3.657750 4.167875 4.416633 11.330326 4.285459 27 C 4.038100 4.526793 5.178830 11.552568 4.491595 28 C 5.010356 4.954129 6.520974 12.879336 5.160720 29 C 5.603935 5.081532 7.184860 13.934200 5.624058 30 C 5.332536 4.753865 6.661157 13.758778 5.454146 31 C 4.410861 4.285669 5.338139 12.518360 4.806620 32 H 2.093596 2.144069 6.857735 10.847301 1.077169 33 H 3.225082 2.145468 6.092307 12.480948 3.138945 34 H 3.454150 5.367747 1.993140 8.157960 4.693502 35 H 5.072978 5.879991 3.315346 10.917316 6.017469 36 H 7.319844 8.950345 3.339854 7.701906 8.556296 37 H 7.536466 9.447137 4.069762 5.620791 8.769253 38 H 8.765155 10.843118 5.823338 3.479609 9.938051 39 H 7.111806 9.369756 4.865100 3.484920 8.239498 40 H 5.537756 7.720417 2.495065 5.635459 6.796408 41 H 3.975171 4.881314 4.934005 10.780678 4.541432 42 H 6.516893 5.768606 8.253555 14.943448 6.392984 43 H 6.087976 5.234866 7.413552 14.645065 6.117998 44 H 3.279277 3.905402 3.766908 10.645119 4.105479 45 H 2.600897 4.193050 2.688219 8.939086 3.801599 46 H 5.621116 7.058343 2.928424 9.534948 6.702694 47 H 6.657406 7.844356 3.442936 10.479393 7.722572 48 H 5.897776 6.796856 4.135520 11.231571 6.774508 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429400 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862130 3.896597 2.549210 1.529013 0.000000 16 C 5.368085 2.891593 2.505242 1.499285 2.477731 17 C 7.059165 4.642823 4.775073 3.904006 4.685366 18 C 6.701576 4.261754 4.243120 3.657464 4.328556 19 C 10.729663 8.843144 8.893759 8.885360 9.193360 20 C 7.539971 5.241857 5.256239 4.914149 5.440379 21 C 8.506281 6.291222 6.504420 6.129368 6.731577 22 C 9.463032 7.367344 7.566667 7.320517 7.834364 23 C 9.560931 7.552861 7.595342 7.511086 7.870381 24 C 8.713024 6.706149 6.560952 6.562506 6.804678 25 C 7.668877 5.507038 5.307297 5.204429 5.504009 26 C 3.275491 2.526999 1.516899 2.515761 3.005634 27 C 3.988710 3.631446 2.524607 3.556885 3.573076 28 C 4.572007 4.768037 3.792937 4.697690 4.577413 29 C 4.599150 5.104596 4.333169 5.071151 5.083532 30 C 3.985560 4.385385 3.832051 4.404261 4.703200 31 C 3.273608 3.084382 2.547410 3.131200 3.707735 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826905 3.682255 4.707018 5.885205 34 H 4.664423 2.621647 1.920090 2.500077 3.033648 35 H 4.646700 2.757425 2.158267 1.090012 2.154976 36 H 7.928179 5.584992 5.825539 4.937371 5.690477 37 H 8.663973 6.453015 6.799788 6.301030 7.018437 38 H 10.278388 8.231770 8.528934 8.252393 8.813451 39 H 9.030755 7.162997 6.898056 7.032284 7.137703 40 H 7.144184 5.016978 4.583675 4.572018 4.725241 41 H 4.483900 3.885450 2.719273 3.784177 3.663076 42 H 5.422492 6.151551 5.412470 6.114833 6.040427 43 H 4.452459 5.044189 4.676144 5.091803 5.453724 44 H 2.650112 1.086790 2.180973 2.666814 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207092 46 H 6.166500 4.169161 2.767310 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812569 4.236033 2.803507 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598903 5.685834 0.000000 20 C 3.586121 2.530729 1.466171 4.219749 0.000000 21 C 4.712550 3.018466 2.496353 3.709271 1.398292 22 C 5.963307 4.394557 3.763942 2.447042 2.416783 23 C 6.305994 5.195789 4.258154 1.427687 2.792063 24 C 5.520992 4.935160 3.752753 2.447906 2.416839 25 C 4.140480 3.757796 2.478376 3.711030 1.397696 26 C 3.835237 6.192380 5.727610 10.276219 6.743219 27 C 4.831428 7.193722 6.540890 10.560145 7.378070 28 C 6.074134 8.471123 7.884685 11.904873 8.754093 29 C 6.521385 8.909124 8.511750 12.921321 9.526841 30 C 5.825331 8.127929 7.909871 12.698404 9.050877 31 C 4.495996 6.775068 6.558803 11.439566 7.717104 32 H 7.044164 8.467653 7.696364 10.057633 7.993659 33 H 5.482364 7.202617 7.028131 11.452174 8.019004 34 H 2.496700 4.242057 3.231402 7.103542 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596153 2.931926 37 H 4.821534 2.724496 2.720695 4.572130 2.154555 38 H 6.850715 5.055124 4.635665 2.665218 3.396874 39 H 6.158580 5.872349 4.619221 2.667327 3.396753 40 H 3.755208 4.025699 2.674451 4.583196 2.142991 41 H 4.854062 7.113355 6.283597 9.830539 6.939753 42 H 7.578837 9.968890 9.583965 13.944744 10.595664 43 H 6.468630 8.673095 8.597228 13.567629 9.808979 44 H 3.048893 4.665111 4.601951 9.545443 5.747022 45 H 2.623882 3.921975 3.447469 7.860576 4.309534 46 H 2.745581 4.788898 4.146488 8.476583 5.019929 47 H 2.700005 4.528841 4.396400 9.376467 5.559556 48 H 3.427346 5.714996 5.377458 10.154017 6.477995 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012776 9.055342 9.014340 7.910061 6.698291 27 C 8.711427 9.628096 9.391614 8.171429 7.077106 28 C 10.088309 11.009976 10.756327 9.517849 8.443353 29 C 10.818261 11.836996 11.712191 10.533788 9.381844 30 C 10.271390 11.383828 11.419648 10.339542 9.106175 31 C 8.914025 10.045517 10.136032 9.105270 7.844615 32 H 8.885831 9.449515 9.194996 8.331411 7.694806 33 H 8.971381 10.023946 10.224399 9.401930 8.275165 34 H 5.160352 6.037537 5.860441 4.727899 3.549560 35 H 6.797831 8.060859 8.379135 7.515103 6.143214 36 H 2.914578 4.237208 5.264651 5.281286 4.286549 37 H 1.080912 2.127246 3.379593 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296121 9.100731 8.731259 7.454506 6.457850 42 H 11.893299 12.903488 12.753142 11.555287 10.422623 43 H 10.977770 12.140537 12.261848 11.232140 9.968863 44 H 6.694146 7.868469 8.214042 7.466076 6.219103 45 H 5.285879 6.338296 6.570765 5.815825 4.650896 46 H 6.373847 7.347611 7.216200 6.058009 4.837752 47 H 6.757783 7.899572 8.039807 7.069650 5.768726 48 H 7.786300 8.873263 8.855656 7.735907 6.465826 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174621 5.174323 5.768823 6.330417 6.324695 33 H 3.350751 4.241776 4.665112 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032101 36 H 7.235581 8.262398 9.532877 9.935546 9.105924 37 H 8.310931 9.147178 10.505871 11.120023 10.450239 38 H 10.030586 10.650335 12.032902 12.827345 12.325737 39 H 8.136485 8.216098 9.514995 10.625640 10.571194 40 H 5.880836 6.139341 7.486930 8.480720 8.301517 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889587 4.185987 5.164011 5.224167 4.252792 45 H 3.444675 4.433483 5.669941 6.125342 5.452813 46 H 3.359569 3.615946 4.721683 5.487567 5.324599 47 H 3.997809 4.616201 5.527936 5.915380 5.449041 48 H 2.664453 3.042317 3.799658 4.217371 3.951511 31 32 33 34 35 31 C 0.000000 32 H 5.771050 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335162 5.210198 0.000000 35 H 2.797453 7.017052 4.408721 3.506187 0.000000 36 H 7.756715 9.312487 8.044112 5.277443 5.197338 37 H 9.075175 9.309829 9.029012 5.700670 6.818903 38 H 10.973175 10.250820 10.820489 7.063419 8.932386 39 H 9.408828 8.362889 9.784359 4.992133 8.045137 40 H 7.096848 7.194258 7.758552 2.737950 5.590526 41 H 3.357738 5.078009 4.935929 3.150639 4.414765 42 H 3.376615 7.020073 5.159068 6.903257 5.942122 43 H 2.128750 7.008735 3.760244 6.533407 4.522530 44 H 2.962870 5.150192 2.558230 3.528477 2.456104 45 H 4.131931 4.666075 3.717797 2.380892 3.252348 46 H 4.351815 7.433069 6.367170 2.574656 3.053682 47 H 4.501207 8.585471 6.689744 3.864962 2.512794 48 H 3.200027 7.614893 5.754170 3.670511 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.278102 0.000000 38 H 4.692975 2.452541 0.000000 39 H 6.294786 4.942074 4.287950 0.000000 40 H 4.757104 4.283378 4.941616 2.468956 0.000000 41 H 8.186648 8.843696 10.146962 7.394877 5.468624 42 H 10.990617 12.198406 13.898518 11.608699 9.502212 43 H 9.597983 11.071233 13.048311 11.517951 9.210501 44 H 5.527607 6.688013 8.668003 8.014686 5.811903 45 H 4.821174 5.458693 7.180104 6.351093 4.310326 46 H 5.805917 6.817168 8.371367 6.278935 3.955913 47 H 5.431191 6.953939 8.829553 7.477572 5.104189 48 H 6.719103 8.079160 9.864364 7.988281 5.618658 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705343 0.000000 45 H 4.475073 7.182252 6.118874 1.768489 0.000000 46 H 3.380063 6.439964 6.187649 4.649092 4.322117 47 H 4.729276 6.819613 6.074926 4.773344 4.901183 48 H 3.322474 5.107261 4.707022 4.427716 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392638 0.0703518 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8675710103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8277423868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000031 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2065 292. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000230 0.000001396 -0.000000083 2 9 0.000001307 0.000001703 0.000000632 3 9 0.000000369 0.000000335 0.000000178 4 8 -0.000000109 -0.000000205 -0.000000042 5 7 0.000001450 -0.000000355 0.000000733 6 7 0.000001287 -0.000001016 0.000000626 7 7 0.000002491 -0.000000680 0.000001141 8 7 -0.000000645 0.000000200 -0.000000384 9 7 -0.000002424 -0.000003340 -0.000001145 10 6 0.000001903 -0.000001197 0.000000866 11 6 0.000002071 -0.000000105 0.000000993 12 6 0.000000980 0.000000236 0.000000443 13 6 0.000000311 0.000000453 0.000000152 14 6 -0.000000109 0.000001112 -0.000000065 15 6 -0.000000760 0.000001339 -0.000000355 16 6 -0.000000276 0.000000805 -0.000000121 17 6 -0.000000698 0.000000699 -0.000000274 18 6 -0.000000820 0.000000084 -0.000000437 19 6 -0.000002160 -0.000002754 -0.000001030 20 6 -0.000001110 -0.000000695 -0.000000491 21 6 -0.000001186 -0.000000893 -0.000000487 22 6 -0.000001465 -0.000001593 -0.000000729 23 6 -0.000001779 -0.000002081 -0.000000787 24 6 -0.000001738 -0.000001874 -0.000000754 25 6 -0.000001390 -0.000001179 -0.000000714 26 6 0.000000566 0.000000752 0.000000306 27 6 0.000000362 0.000000398 0.000000168 28 6 0.000000593 0.000000702 0.000000245 29 6 0.000001077 0.000001287 0.000000520 30 6 0.000001333 0.000001627 0.000000614 31 6 0.000001110 0.000001345 0.000000469 32 1 0.000001975 -0.000001857 0.000000944 33 1 0.000002235 0.000000545 0.000001048 34 1 -0.000000338 -0.000000332 -0.000000165 35 1 0.000000232 0.000001615 0.000000106 36 1 -0.000000688 0.000000744 -0.000000332 37 1 -0.000000960 -0.000000506 -0.000000457 38 1 -0.000001546 -0.000001723 -0.000000738 39 1 -0.000001965 -0.000002248 -0.000000928 40 1 -0.000001391 -0.000001013 -0.000000654 41 1 -0.000000000 -0.000000091 0.000000001 42 1 0.000001258 0.000001485 0.000000599 43 1 0.000001695 0.000002113 0.000000794 44 1 0.000001221 0.000000725 0.000000575 45 1 0.000000732 -0.000000116 0.000000338 46 1 -0.000001098 0.000000820 -0.000000520 47 1 -0.000001071 0.000001778 -0.000000511 48 1 -0.000000603 0.000001559 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000023 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= 8.64D-12 DEPred=-2.37D-11 R=-3.65D-01 Trust test=-3.65D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-9.96019076D-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= 1.58905168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 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2.64126 R35 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 -0.00000 0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97307 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 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-0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12053 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 -0.00000 -0.00000 -3.13590 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=-5.669333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900731 8.092286 6.695095 2 9 0 -1.721943 11.017715 3.033572 3 9 0 2.311670 9.208264 -0.085590 4 8 0 1.182230 8.320714 4.471589 5 7 0 1.081387 11.279530 4.988726 6 7 0 2.355803 11.068383 5.374959 7 7 0 2.181705 13.006222 4.224078 8 7 0 -0.474764 7.323560 6.509813 9 7 0 3.565067 4.010553 12.040684 10 6 0 2.971531 12.130613 4.894058 11 6 0 0.999583 12.431907 4.301569 12 6 0 0.044971 10.310222 5.235653 13 6 0 0.064273 9.133274 4.230944 14 6 0 -1.252585 8.310145 4.388834 15 6 0 -1.247090 7.079955 3.480823 16 6 0 -1.420931 7.886522 5.817140 17 6 0 -2.169446 7.369961 8.065338 18 6 0 -0.874238 7.027267 7.792967 19 6 0 2.814069 4.523585 11.322371 20 6 0 0.071303 6.388395 8.713539 21 6 0 -0.192570 6.308581 10.084386 22 6 0 0.700480 5.696682 10.942105 23 6 0 1.887086 5.154654 10.438774 24 6 0 2.164396 5.234403 9.071836 25 6 0 1.261888 5.845975 8.221763 26 6 0 0.183827 9.635115 2.804464 27 6 0 1.217011 9.191701 1.985632 28 6 0 1.306603 9.651802 0.684944 29 6 0 0.400631 10.547849 0.149008 30 6 0 -0.631537 11.001404 0.958246 31 6 0 -0.717791 10.539232 2.255860 32 1 0 4.028154 12.282145 5.038554 33 1 0 0.071187 12.800426 3.897899 34 1 0 1.026351 7.880754 5.322890 35 1 0 -2.084117 8.960753 4.117931 36 1 0 -2.727439 7.222451 8.973521 37 1 0 -1.096431 6.741382 10.489463 38 1 0 0.491411 5.641105 12.000455 39 1 0 3.081925 4.815737 8.684657 40 1 0 1.469430 5.903034 7.163675 41 1 0 1.944182 8.496016 2.372372 42 1 0 0.507741 10.882994 -0.871668 43 1 0 -1.364382 11.708313 0.598529 44 1 0 -0.909874 10.827903 5.198370 45 1 0 0.190827 9.913837 6.237837 46 1 0 -0.389467 6.452576 3.715212 47 1 0 -2.156678 6.498627 3.621134 48 1 0 -1.184064 7.378486 2.435943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832642 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654753 4.216151 4.778207 0.000000 5 N 5.378427 3.427803 5.617154 3.005360 0.000000 6 N 6.183127 4.702411 5.768847 3.121384 1.348293 7 N 7.488915 4.539816 5.745834 4.797311 2.185601 8 N 2.551584 5.223647 7.403760 2.809680 4.514976 9 N 9.329652 12.576997 13.252687 9.030315 10.427693 10 C 7.350868 5.169975 5.811405 4.230296 2.075077 11 C 6.306641 3.318804 5.600054 4.118758 1.344191 12 C 3.965649 2.910617 5.887942 2.415635 1.440378 13 C 3.993363 2.859263 4.867122 1.402851 2.493024 14 C 2.843007 3.063979 5.790596 2.436244 3.824204 15 C 3.753783 3.991424 5.469348 2.902188 5.033091 16 C 1.732903 4.200385 7.107850 2.962343 4.296553 17 C 1.712920 6.230974 9.481423 5.005267 5.942911 18 C 2.538949 6.268503 8.773735 4.115048 5.456187 19 C 8.173508 11.465309 12.342617 8.000893 9.421254 20 C 3.976222 7.543763 9.507658 4.791884 6.230385 21 C 4.690740 8.615620 10.867741 6.119007 7.231808 22 C 6.061744 9.834959 11.684914 6.998943 8.170434 23 C 6.750408 10.111260 11.286021 6.791763 8.238099 24 C 6.282667 9.220138 9.983572 5.626032 7.374839 25 C 4.970314 7.909960 9.023256 4.493828 6.325238 26 C 5.199214 2.365593 3.614185 2.346010 2.877623 27 C 6.351657 3.615239 2.342758 2.634352 3.660054 28 C 7.500377 4.068644 1.341868 4.015713 4.606817 29 C 7.731754 3.612035 2.345548 4.925011 4.941827 30 C 6.820824 2.344404 3.601030 4.776969 4.388193 31 C 5.519020 1.357241 4.053578 3.666246 3.354645 32 H 8.264895 6.219513 6.217067 4.910567 3.113062 33 H 6.230825 2.672159 5.813053 4.650953 2.126861 34 H 4.165293 4.757585 5.715417 0.970864 3.415606 35 H 2.839519 2.353316 6.087183 3.347201 4.019381 36 H 2.444969 7.120256 10.554789 6.062928 6.844388 37 H 4.413351 8.617923 11.381230 6.625812 7.456258 38 H 6.757349 10.686995 12.732261 8.021307 9.016887 39 H 7.105371 9.668321 9.838944 5.800314 7.709907 40 H 4.910265 7.307706 8.011602 3.629736 5.812717 41 H 6.505545 4.498513 2.585328 2.240093 3.916334 42 H 8.755663 4.498949 2.583950 5.964110 5.901739 43 H 7.252871 2.556210 4.497958 5.741225 5.043756 44 H 3.699635 2.319878 6.397016 3.345311 2.052568 45 H 3.617300 3.891600 6.706828 2.576927 2.053897 46 H 4.227859 4.804229 5.416277 2.555832 5.204299 47 H 3.541553 4.577814 6.406877 3.897639 5.934005 48 H 4.647239 3.726991 4.682561 3.260521 5.183350 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829462 6.676381 0.000000 9 N 9.783004 11.997295 7.608336 0.000000 10 C 1.318605 1.356241 6.131506 10.833371 0.000000 11 C 2.202429 1.316532 5.757191 11.721553 2.080961 12 C 2.436013 3.585712 3.288428 9.918939 3.463417 13 C 3.210066 4.413988 2.959539 9.974460 4.227990 14 C 4.647664 5.820191 2.465138 10.012345 5.717899 15 C 5.698785 6.886922 3.135381 10.288309 6.730760 16 C 4.958174 6.459734 1.300751 8.866555 6.177225 17 C 6.433844 8.090441 2.300817 7.744265 7.690934 18 C 5.710565 7.604187 1.376174 6.844785 7.016962 19 C 8.855286 11.078843 6.466606 1.158954 9.960666 20 C 6.186060 8.270713 2.455428 5.378700 7.481498 21 C 7.164400 9.210798 3.726579 4.819529 8.417072 22 C 7.911282 10.037694 4.865506 3.500823 9.117676 23 C 7.799622 10.017802 5.071412 2.586639 8.976853 24 C 6.909331 9.159816 4.230095 3.503391 8.103271 25 C 6.047685 8.252072 2.851314 4.822609 7.313903 26 C 3.657756 4.167875 4.416632 11.330324 4.285464 27 C 4.038109 4.526792 5.178829 11.552563 4.491601 28 C 5.010366 4.954130 6.520972 12.879332 5.160729 29 C 5.603947 5.081537 7.184859 13.934197 5.624069 30 C 5.332546 4.753871 6.661157 13.758776 5.454157 31 C 4.410869 4.285674 5.338139 12.518359 4.806628 32 H 2.093596 2.144069 6.857728 10.847281 1.077169 33 H 3.225081 2.145468 6.092308 12.480946 3.138945 34 H 3.454147 5.367742 1.993138 8.157958 4.693497 35 H 5.072979 5.879994 3.315346 10.917316 6.017471 36 H 7.319849 8.950359 3.339854 7.701909 8.556304 37 H 7.536512 9.447193 4.069768 5.620790 8.769303 38 H 8.765187 10.843159 5.823341 3.479609 9.938088 39 H 7.111746 9.369696 4.865096 3.484920 8.239431 40 H 5.537689 7.720353 2.495059 5.635458 6.796338 41 H 3.975178 4.881310 4.934002 10.780673 4.541435 42 H 6.516905 5.768611 8.253554 14.943444 6.392996 43 H 6.087986 5.234874 7.413553 14.645064 6.118010 44 H 3.279277 3.905403 3.766912 10.645122 4.105479 45 H 2.600895 4.193050 2.688218 8.939087 3.801598 46 H 5.621116 7.058339 2.928427 9.534951 6.702692 47 H 6.657407 7.844355 3.442937 10.479394 7.722573 48 H 5.897781 6.796855 4.135522 11.231574 6.774511 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429398 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862128 3.896598 2.549210 1.529013 0.000000 16 C 5.368088 2.891595 2.505243 1.499285 2.477731 17 C 7.059178 4.642833 4.775076 3.904005 4.685362 18 C 6.701582 4.261760 4.243122 3.657464 4.328555 19 C 10.729658 8.843144 8.893758 8.885360 9.193362 20 C 7.539974 5.241861 5.256240 4.914150 5.440380 21 C 8.506311 6.291246 6.504433 6.129372 6.731573 22 C 9.463056 7.367363 7.566677 7.320520 7.834361 23 C 9.560928 7.552863 7.595341 7.511087 7.870383 24 C 8.712996 6.706132 6.560941 6.562503 6.804684 25 C 7.668848 5.507018 5.307283 5.204426 5.504016 26 C 3.275488 2.527000 1.516899 2.515761 3.005632 27 C 3.988705 3.631446 2.524607 3.556884 3.573074 28 C 4.572004 4.768038 3.792937 4.697690 4.577410 29 C 4.599149 5.104597 4.333169 5.071150 5.083528 30 C 3.985561 4.385386 3.832051 4.404261 4.703197 31 C 3.273609 3.084383 2.547411 3.131200 3.707733 32 H 3.120547 4.448940 5.126399 6.639662 7.570832 33 H 1.077347 2.826905 3.682251 4.707018 5.885201 34 H 4.664419 2.621646 1.920090 2.500077 3.033649 35 H 4.646702 2.757424 2.158267 1.090012 2.154976 36 H 7.928194 5.585003 5.825542 4.937371 5.690472 37 H 8.664028 6.453057 6.799812 6.301037 7.018430 38 H 10.278428 8.231799 8.528951 8.252398 8.813445 39 H 9.030706 7.162966 6.898036 7.032279 7.137713 40 H 7.144130 5.016937 4.583648 4.572012 4.725254 41 H 4.483893 3.885450 2.719273 3.784176 3.663074 42 H 5.422491 6.151552 5.412470 6.114833 6.040423 43 H 4.452463 5.044190 4.676144 5.091803 5.453721 44 H 2.650114 1.086790 2.180973 2.666816 4.136520 45 H 3.277789 1.087552 2.157062 2.841492 4.207092 46 H 6.166495 4.169162 2.767309 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812567 4.236033 2.803508 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717002 6.598905 5.685835 0.000000 20 C 3.586122 2.530730 1.466171 4.219749 0.000000 21 C 4.712553 3.018464 2.496354 3.709271 1.398292 22 C 5.963308 4.394557 3.763942 2.447042 2.416783 23 C 6.305995 5.195790 4.258155 1.427686 2.792064 24 C 5.520991 4.935163 3.752754 2.447906 2.416839 25 C 4.140478 3.757799 2.478377 3.711030 1.397696 26 C 3.835237 6.192383 5.727612 10.276217 6.743220 27 C 4.831427 7.193723 6.540890 10.560141 7.378068 28 C 6.074133 8.471123 7.884685 11.904869 8.754092 29 C 6.521386 8.909127 8.511751 12.921318 9.526841 30 C 5.825332 8.127933 7.909873 12.698402 9.050879 31 C 4.495998 6.775073 6.558806 11.439565 7.717107 32 H 7.044162 8.467657 7.696362 10.057614 7.993651 33 H 5.482368 7.202634 7.028140 11.452174 8.019011 34 H 2.496699 4.242057 3.231402 7.103540 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205937 6.596156 2.931927 37 H 4.821539 2.724492 2.720696 4.572130 2.154556 38 H 6.850718 5.055122 4.635666 2.665218 3.396874 39 H 6.158578 5.872352 4.619221 2.667327 3.396753 40 H 3.755205 4.025704 2.674451 4.583195 2.142991 41 H 4.854060 7.113354 6.283596 9.830534 6.939751 42 H 7.578837 9.968892 9.583966 13.944741 10.595663 43 H 6.468632 8.673100 8.597231 13.567629 9.808981 44 H 3.048899 4.665125 4.601961 9.545447 5.747030 45 H 2.623882 3.921983 3.447474 7.860578 4.309538 46 H 2.745582 4.788895 4.146488 8.476586 5.019930 47 H 2.700003 4.528833 4.396397 9.376468 5.559553 48 H 3.427346 5.714992 5.377458 10.154020 6.477996 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419640 1.397061 0.000000 25 C 2.408072 2.781677 2.404981 1.382448 0.000000 26 C 8.012788 9.055351 9.014339 7.910048 6.698278 27 C 8.711436 9.628103 9.391611 8.171415 7.077092 28 C 10.088318 11.009983 10.756324 9.517835 8.443339 29 C 10.818272 11.837004 11.712189 10.533776 9.381832 30 C 10.271403 11.383839 11.419648 10.339530 9.106163 31 C 8.914039 10.045529 10.136032 9.105259 7.844603 32 H 8.885854 9.449531 9.194981 8.331364 7.694760 33 H 8.971413 10.023973 10.224401 9.401907 8.275142 34 H 5.160362 6.037544 5.860439 4.727887 3.549545 35 H 6.797835 8.060862 8.379135 7.515100 6.143211 36 H 2.914574 4.237207 5.264655 5.281292 4.286555 37 H 1.080912 2.127245 3.379593 3.861819 3.392032 38 H 2.141185 1.080233 2.150207 3.397219 3.861880 39 H 3.861365 3.397561 2.149287 1.080301 2.142007 40 H 3.384858 3.861399 3.385377 2.138018 1.079759 41 H 8.296128 9.100736 8.731255 7.454491 6.457835 42 H 11.893309 12.903496 12.753139 11.555274 10.422610 43 H 10.977784 12.140549 12.261848 11.232129 9.968852 44 H 6.694173 7.868492 8.214047 7.466064 6.219089 45 H 5.285906 6.338318 6.570767 5.815808 4.650875 46 H 6.373843 7.347608 7.216203 6.058018 4.837762 47 H 6.757770 7.899562 8.039807 7.069660 5.768738 48 H 7.786298 8.873261 8.855659 7.735913 6.465832 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174628 5.174331 5.768836 6.330432 6.324708 33 H 3.350744 4.241766 4.665101 4.385980 3.517366 34 H 3.182782 3.590574 4.972494 5.854398 5.615797 35 H 2.706202 3.936684 4.874416 4.944207 4.032103 36 H 7.235585 8.262398 9.532878 9.935548 9.105929 37 H 8.310954 9.147197 10.505889 11.120044 10.450264 38 H 10.030602 10.650348 12.032914 12.827360 12.325754 39 H 8.136463 8.216075 9.514972 10.625617 10.571173 40 H 5.880810 6.139314 7.486904 8.480695 8.301494 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889586 4.185986 5.164010 5.224165 4.252791 45 H 3.444675 4.433484 5.669942 6.125343 5.452813 46 H 3.359566 3.615940 4.721676 5.487561 5.324593 47 H 3.997809 4.616199 5.527933 5.915378 5.449040 48 H 2.664453 3.042317 3.799656 4.217368 3.951507 31 32 33 34 35 31 C 0.000000 32 H 5.771059 0.000000 33 H 2.903753 4.150578 0.000000 34 H 4.417716 5.335157 5.210193 0.000000 35 H 2.797454 7.017054 4.408723 3.506186 0.000000 36 H 7.756720 9.312492 8.044132 5.277444 5.197338 37 H 9.075200 9.309878 9.029068 5.700688 6.818912 38 H 10.973193 10.250855 10.820531 7.063431 8.932391 39 H 9.408808 8.362814 9.784317 4.992112 8.045131 40 H 7.096825 7.194182 7.758505 2.737916 5.590519 41 H 3.357738 5.078015 4.935918 3.150638 4.414765 42 H 3.376615 7.020089 5.159059 6.903256 5.942124 43 H 2.128750 7.008749 3.760241 6.533407 4.522532 44 H 2.962869 5.150192 2.558232 3.528478 2.456104 45 H 4.131931 4.666073 3.717799 2.380893 3.252345 46 H 4.351811 7.433067 6.367164 2.574658 3.053682 47 H 4.501207 8.585471 6.689743 3.864962 2.512795 48 H 3.200024 7.614898 5.754164 3.670514 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.278090 0.000000 38 H 4.692971 2.452540 0.000000 39 H 6.294794 4.942074 4.287950 0.000000 40 H 4.757112 4.283379 4.941616 2.468955 0.000000 41 H 8.186647 8.843712 10.146973 7.394853 5.468595 42 H 10.990620 12.198426 13.898533 11.608676 9.502188 43 H 9.597989 11.071259 13.048330 11.517930 9.210478 44 H 5.527622 6.688058 8.668036 8.014661 5.811871 45 H 4.821183 5.458738 7.180136 6.351062 4.310283 46 H 5.805914 6.817161 8.371361 6.278948 3.955932 47 H 5.431182 6.953919 8.829538 7.477589 5.104213 48 H 6.719098 8.079156 9.864360 7.988290 5.618669 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644308 6.233621 4.705342 0.000000 45 H 4.475075 7.182253 6.118875 1.768489 0.000000 46 H 3.380057 6.439957 6.187644 4.649093 4.322118 47 H 4.729274 6.819610 6.074925 4.773346 4.901181 48 H 3.322475 5.107257 4.707017 4.427715 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392635 0.0703519 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8673868206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8275582006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000021 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3146 1762. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000152 0.000001418 -0.000000123 2 9 0.000001346 0.000001676 0.000000612 3 9 0.000000387 0.000000339 0.000000165 4 8 -0.000000113 -0.000000208 -0.000000049 5 7 0.000001493 -0.000000170 0.000000634 6 7 0.000001480 -0.000001119 0.000000659 7 7 0.000002265 -0.000000716 0.000001137 8 7 -0.000000571 0.000000134 -0.000000241 9 7 -0.000002308 -0.000003403 -0.000001031 10 6 0.000001899 -0.000001293 0.000000924 11 6 0.000002052 0.000000050 0.000000946 12 6 0.000000887 0.000000133 0.000000419 13 6 0.000000386 0.000000449 0.000000147 14 6 -0.000000135 0.000001096 -0.000000046 15 6 -0.000000756 0.000001340 -0.000000353 16 6 -0.000000497 0.000000889 -0.000000296 17 6 -0.000000580 0.000000657 -0.000000338 18 6 -0.000000831 0.000000015 -0.000000200 19 6 -0.000002384 -0.000002633 -0.000001237 20 6 -0.000001135 -0.000000659 -0.000000542 21 6 -0.000001180 -0.000000853 -0.000000598 22 6 -0.000001349 -0.000001603 -0.000000727 23 6 -0.000001727 -0.000002097 -0.000000797 24 6 -0.000001783 -0.000001914 -0.000000701 25 6 -0.000001422 -0.000001214 -0.000000605 26 6 0.000000601 0.000000755 0.000000250 27 6 0.000000379 0.000000404 0.000000130 28 6 0.000000595 0.000000649 0.000000360 29 6 0.000001096 0.000001297 0.000000482 30 6 0.000001314 0.000001645 0.000000600 31 6 0.000001019 0.000001367 0.000000557 32 1 0.000001994 -0.000001855 0.000000946 33 1 0.000002294 0.000000511 0.000001094 34 1 -0.000000347 -0.000000320 -0.000000150 35 1 0.000000243 0.000001625 0.000000103 36 1 -0.000000672 0.000000744 -0.000000333 37 1 -0.000000935 -0.000000454 -0.000000448 38 1 -0.000001529 -0.000001674 -0.000000737 39 1 -0.000002027 -0.000002271 -0.000000923 40 1 -0.000001411 -0.000001054 -0.000000677 41 1 -0.000000023 -0.000000069 -0.000000017 42 1 0.000001260 0.000001496 0.000000581 43 1 0.000001691 0.000002116 0.000000795 44 1 0.000001206 0.000000723 0.000000564 45 1 0.000000746 -0.000000111 0.000000379 46 1 -0.000001093 0.000000812 -0.000000521 47 1 -0.000001072 0.000001783 -0.000000510 48 1 -0.000000599 0.000001564 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000057 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= 5.32D-11 DEPred=-5.67D-12 R=-9.38D+00 Trust test=-9.38D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.85090473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 0.00000 0.00000 2.45806 R14 2.60059 0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 -0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R26 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 -0.00000 0.00000 -0.00000 -0.00000 2.24052 A6 1.78313 -0.00000 0.00000 -0.00000 -0.00000 1.78313 A7 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 0.00000 0.00000 2.12052 A11 2.14921 -0.00000 0.00000 -0.00000 -0.00000 2.14921 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A14 2.21742 0.00000 0.00000 0.00000 0.00000 2.21742 A15 1.97307 0.00000 0.00000 0.00000 0.00000 1.97308 A16 1.88152 -0.00000 0.00000 -0.00000 -0.00000 1.88152 A17 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.89588 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89976 0.00000 0.00000 -0.00000 -0.00000 1.89976 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92784 A23 1.86516 -0.00000 0.00000 0.00000 0.00000 1.86516 A24 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A25 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A26 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A27 1.94031 0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.91780 -0.00000 0.00000 -0.00000 -0.00000 1.91780 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 A31 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A32 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 -0.00000 1.92849 A35 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A36 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A37 1.89574 -0.00000 0.00000 -0.00000 -0.00000 1.89574 A38 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 0.00000 0.00000 1.98532 A40 2.14717 -0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15067 0.00000 0.00000 -0.00000 -0.00000 2.15067 A42 1.92920 0.00000 0.00000 -0.00000 -0.00000 1.92920 A43 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A44 2.24597 -0.00000 0.00000 -0.00000 -0.00000 2.24596 A45 1.98973 -0.00000 0.00000 0.00000 0.00000 1.98973 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20818 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.11615 -0.00000 0.00000 -0.00000 -0.00000 2.11615 A49 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 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 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A53 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.09082 0.00000 0.00000 -0.00000 -0.00000 2.09082 A55 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A56 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A57 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A58 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A59 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A60 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A61 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A62 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10080 A63 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09492 0.00000 0.00000 0.00000 0.00000 2.09493 A66 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A67 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A68 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 A69 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10425 -0.00000 0.00000 0.00000 0.00000 2.10425 A72 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A73 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A74 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A75 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 A76 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A77 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A78 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A79 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A80 2.08286 -0.00000 0.00000 -0.00000 -0.00000 2.08286 A81 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A82 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A83 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A84 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 A85 3.14288 -0.00000 0.00000 -0.00000 -0.00000 3.14288 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 3.13446 0.00000 0.00000 0.00001 0.00001 3.13447 D3 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D4 -3.11576 -0.00000 0.00000 0.00001 0.00001 -3.11575 D5 1.20418 -0.00000 0.00000 -0.00000 -0.00000 1.20417 D6 -0.89368 0.00000 0.00000 -0.00000 -0.00000 -0.89368 D7 -2.97416 -0.00000 0.00000 -0.00000 -0.00000 -2.97416 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D11 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07981 -0.00000 0.00000 -0.00000 -0.00000 0.07981 D14 -1.37707 0.00000 0.00000 0.00001 0.00001 -1.37706 D15 2.76819 0.00000 0.00000 0.00001 0.00001 2.76821 D16 0.71941 0.00000 0.00000 0.00001 0.00001 0.71943 D17 1.67888 0.00000 0.00000 0.00001 0.00001 1.67889 D18 -0.45904 0.00000 0.00000 0.00001 0.00001 -0.45903 D19 -2.50782 0.00000 0.00000 0.00001 0.00001 -2.50781 D20 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D21 3.13089 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D22 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D23 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D24 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D25 3.13645 -0.00000 0.00000 0.00000 0.00000 3.13645 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D28 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.23289 0.00000 0.00000 0.00001 0.00001 1.23290 D31 -2.93660 0.00000 0.00000 0.00001 0.00001 -2.93659 D32 -0.82672 0.00000 0.00000 0.00001 0.00001 -0.82671 D33 -2.93929 0.00000 0.00000 0.00001 0.00001 -2.93929 D34 -0.82560 0.00000 0.00000 0.00001 0.00001 -0.82559 D35 1.28428 0.00000 0.00000 0.00001 0.00001 1.28428 D36 -0.85596 0.00000 0.00000 0.00001 0.00001 -0.85595 D37 1.25773 -0.00000 0.00000 0.00001 0.00001 1.25774 D38 -2.91558 0.00000 0.00000 0.00001 0.00001 -2.91557 D39 -0.97090 -0.00000 0.00000 0.00001 0.00001 -0.97090 D40 1.15429 0.00000 0.00000 0.00001 0.00001 1.15430 D41 -3.06637 -0.00000 0.00000 0.00001 0.00001 -3.06637 D42 -3.07779 0.00000 0.00000 0.00001 0.00001 -3.07778 D43 -0.95259 0.00000 0.00000 0.00001 0.00001 -0.95259 D44 1.10993 -0.00000 0.00000 0.00000 0.00000 1.10993 D45 1.08002 0.00000 0.00000 0.00001 0.00001 1.08002 D46 -3.07797 0.00000 0.00000 0.00001 0.00001 -3.07796 D47 -1.01545 0.00000 0.00000 0.00001 0.00001 -1.01545 D48 0.07626 -0.00000 0.00000 -0.00000 -0.00000 0.07625 D49 -3.07017 0.00000 0.00000 -0.00000 -0.00000 -3.07017 D50 2.16686 0.00000 0.00000 -0.00000 -0.00000 2.16685 D51 -0.97957 0.00000 0.00000 -0.00000 -0.00000 -0.97957 D52 -2.01347 -0.00000 0.00000 -0.00000 -0.00000 -2.01347 D53 1.12329 -0.00000 0.00000 -0.00000 -0.00000 1.12329 D54 1.01697 -0.00000 0.00000 0.00001 0.00001 1.01697 D55 3.11249 -0.00000 0.00000 0.00001 0.00001 3.11250 D56 -1.07344 -0.00000 0.00000 0.00001 0.00001 -1.07343 D57 -1.10901 0.00000 0.00000 0.00001 0.00001 -1.10900 D58 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D59 3.08376 0.00000 0.00000 0.00001 0.00001 3.08377 D60 3.09249 -0.00000 0.00000 0.00001 0.00001 3.09249 D61 -1.09517 -0.00000 0.00000 0.00001 0.00001 -1.09517 D62 1.00208 -0.00000 0.00000 0.00001 0.00001 1.00209 D63 2.29721 -0.00000 0.00000 -0.00003 -0.00003 2.29718 D64 -0.85218 -0.00000 0.00000 -0.00001 -0.00001 -0.85219 D65 -1.84660 -0.00000 0.00000 -0.00003 -0.00003 -1.84663 D66 1.28719 -0.00000 0.00000 -0.00001 -0.00001 1.28718 D67 0.24519 -0.00000 0.00000 -0.00003 -0.00003 0.24516 D68 -2.90420 0.00000 0.00000 -0.00001 -0.00001 -2.90421 D69 -0.01011 0.00000 0.00000 -0.00000 -0.00000 -0.01011 D70 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D71 3.10928 0.00000 0.00000 -0.00001 -0.00001 3.10927 D72 -0.02201 -0.00000 0.00000 -0.00001 -0.00001 -0.02202 D73 2.91909 -0.00000 0.00000 -0.00008 -0.00008 2.91901 D74 -0.22233 -0.00000 0.00000 -0.00008 -0.00008 -0.22241 D75 -0.23331 -0.00000 0.00000 -0.00009 -0.00009 -0.23340 D76 2.90845 -0.00000 0.00000 -0.00009 -0.00009 2.90837 D77 3.13393 0.00000 0.00000 -0.00000 -0.00000 3.13392 D78 -0.02430 -0.00000 0.00000 -0.00001 -0.00001 -0.02431 D79 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D80 3.11712 -0.00000 0.00000 -0.00001 -0.00001 3.11711 D81 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D82 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00252 D83 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D84 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D87 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D88 0.01344 0.00000 0.00000 0.00000 0.00000 0.01345 D89 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00618 0.00000 0.00000 0.00000 0.00000 0.00618 D92 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13305 D93 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D94 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D95 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D102 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D103 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D104 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D105 0.03031 -0.00000 0.00000 -0.00000 -0.00000 0.03031 D106 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D107 -3.11597 -0.00000 0.00000 0.00000 0.00000 -3.11597 D108 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D109 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D110 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D111 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D112 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D115 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D116 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D117 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D118 3.13201 0.00000 0.00000 -0.00000 -0.00000 3.13201 D119 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14045 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12053 -0.00000 0.00000 -0.00000 -0.00000 3.12052 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.01701 -0.00000 0.00000 -0.00000 -0.00000 -0.01701 D124 -3.13590 0.00000 0.00000 -0.00000 -0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.768894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092293 6.695088 2 9 0 -1.721950 11.017696 3.033573 3 9 0 2.311698 9.208308 -0.085580 4 8 0 1.182240 8.320713 4.471588 5 7 0 1.081365 11.279533 4.988732 6 7 0 2.355786 11.068396 5.374950 7 7 0 2.181654 13.006249 4.224097 8 7 0 -0.474761 7.323539 6.509802 9 7 0 3.565049 4.010535 12.040689 10 6 0 2.971496 12.130640 4.894057 11 6 0 0.999539 12.431918 4.301592 12 6 0 0.044962 10.310209 5.235656 13 6 0 0.064279 9.133266 4.230941 14 6 0 -1.252575 8.310126 4.388823 15 6 0 -1.247064 7.079937 3.480811 16 6 0 -1.420925 7.886504 5.817128 17 6 0 -2.169435 7.369973 8.065335 18 6 0 -0.874232 7.027264 7.792961 19 6 0 2.814055 4.523569 11.322373 20 6 0 0.071306 6.388392 8.713535 21 6 0 -0.192516 6.308684 10.084397 22 6 0 0.700528 5.696781 10.942120 23 6 0 1.887077 5.154643 10.438774 24 6 0 2.164338 5.234287 9.071820 25 6 0 1.261836 5.845864 8.221745 26 6 0 0.183834 9.635116 2.804465 27 6 0 1.217027 9.191718 1.985636 28 6 0 1.306622 9.651830 0.684951 29 6 0 0.400643 10.547872 0.149017 30 6 0 -0.631534 11.001410 0.958252 31 6 0 -0.717790 10.539228 2.255862 32 1 0 4.028119 12.282183 5.038545 33 1 0 0.071135 12.800432 3.897936 34 1 0 1.026361 7.880748 5.322887 35 1 0 -2.084110 8.960728 4.117913 36 1 0 -2.727424 7.222469 8.973522 37 1 0 -1.096331 6.741578 10.489481 38 1 0 0.491500 5.641288 12.000482 39 1 0 3.081825 4.815536 8.684631 40 1 0 1.469338 5.902844 7.163644 41 1 0 1.944203 8.496039 2.372374 42 1 0 0.507756 10.883025 -0.871656 43 1 0 -1.364384 11.708315 0.598536 44 1 0 -0.909889 10.827878 5.198376 45 1 0 0.190824 9.913822 6.237839 46 1 0 -0.389441 6.452561 3.715211 47 1 0 -2.156651 6.498605 3.621112 48 1 0 -1.184026 7.378468 2.435933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832615 0.000000 3 F 8.625094 5.410482 0.000000 4 O 4.654748 4.216150 4.778209 0.000000 5 N 5.378395 3.427795 5.617147 3.005366 0.000000 6 N 6.183106 4.702399 5.768818 3.121384 1.348293 7 N 7.488876 4.539803 5.745832 4.797325 2.185601 8 N 2.551585 5.223642 7.403767 2.809684 4.514982 9 N 9.329648 12.576995 13.252703 9.030321 10.427709 10 C 7.350841 5.169960 5.811380 4.230303 2.075077 11 C 6.306598 3.318795 5.600063 4.118773 1.344191 12 C 3.965619 2.910616 5.887939 2.415636 1.440378 13 C 3.993351 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063976 5.790600 2.436244 3.824204 15 C 3.753800 3.991426 5.469360 2.902185 5.033091 16 C 1.732903 4.200376 7.107855 2.962344 4.296549 17 C 1.712921 6.230951 9.481426 5.005262 5.942882 18 C 2.538948 6.268488 8.773740 4.115046 5.456175 19 C 8.173505 11.465305 12.342631 8.000898 9.421266 20 C 3.976221 7.543752 9.507665 4.791884 6.230380 21 C 4.690739 8.615572 10.867720 6.118974 7.231730 22 C 6.061743 9.834919 11.684898 6.998917 8.170371 23 C 6.750404 10.111255 11.286033 6.791767 8.238107 24 C 6.282662 9.220167 9.983613 5.626071 7.374919 25 C 4.970310 7.909991 9.023297 4.493873 6.325322 26 C 5.199203 2.365593 3.614185 2.346011 2.877619 27 C 6.351654 3.615239 2.342758 2.634353 3.660049 28 C 7.500374 4.068644 1.341868 4.015714 4.606809 29 C 7.731746 3.612035 2.345549 4.925012 4.941816 30 C 6.820810 2.344404 3.601030 4.776970 4.388182 31 C 5.519003 1.357241 4.053578 3.666246 3.354636 32 H 8.264872 6.219497 6.217031 4.910572 3.113061 33 H 6.230774 2.672158 5.813079 4.650969 2.126861 34 H 4.165290 4.757585 5.715419 0.970864 3.415614 35 H 2.839518 2.353310 6.087182 3.347200 4.019380 36 H 2.444971 7.120233 10.554792 6.062922 6.844354 37 H 4.413351 8.617839 11.381184 6.625752 7.456114 38 H 6.757350 10.686935 12.732229 8.021265 9.016783 39 H 7.105367 9.668376 9.839011 5.800381 7.710043 40 H 4.910257 7.307771 8.011674 3.629832 5.812878 41 H 6.505546 4.498513 2.585328 2.240095 3.916332 42 H 8.755656 4.498949 2.583950 5.964111 5.901728 43 H 7.252853 2.556210 4.497958 5.741225 5.043745 44 H 3.699591 2.319881 6.397017 3.345311 2.052568 45 H 3.617275 3.891602 6.706823 2.576925 2.053898 46 H 4.227872 4.804234 5.416300 2.555833 5.204304 47 H 3.541583 4.577811 6.406887 3.897638 5.934004 48 H 4.647256 3.726998 4.682566 3.260511 5.183347 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829476 6.676389 0.000000 9 N 9.783036 11.997323 7.608335 0.000000 10 C 1.318605 1.356241 6.131520 10.833409 0.000000 11 C 2.202430 1.316532 5.757194 11.721568 2.080961 12 C 2.436013 3.585712 3.288428 9.918941 3.463417 13 C 3.210061 4.413991 2.959540 9.974463 4.227988 14 C 4.647663 5.820191 2.465137 10.012344 5.717898 15 C 5.698780 6.886926 3.135375 10.288302 6.730758 16 C 4.958176 6.459730 1.300751 8.866554 6.177225 17 C 6.433828 8.090407 2.300817 7.744260 7.690912 18 C 5.710564 7.604176 1.376174 6.844783 7.016959 19 C 8.855315 11.078867 6.466605 1.158954 9.960701 20 C 6.186068 8.270710 2.455428 5.378698 7.481506 21 C 7.164329 9.210710 3.726570 4.819529 8.416994 22 C 7.911227 10.037623 4.865500 3.500823 9.117614 23 C 7.799646 10.017819 5.071411 2.586639 8.976881 24 C 6.909438 9.159919 4.230101 3.503390 8.103388 25 C 6.047794 8.252173 2.851323 4.822609 7.314018 26 C 3.657740 4.167874 4.416634 11.330329 4.285451 27 C 4.038087 4.526793 5.178833 11.552574 4.491585 28 C 5.010339 4.954126 6.520977 12.879343 5.160705 29 C 5.603918 5.081524 7.184861 13.934206 5.624041 30 C 5.332522 4.753856 6.661157 13.758781 5.454131 31 C 4.410850 4.285663 5.338138 12.518361 4.806609 32 H 2.093596 2.144069 6.857745 10.847332 1.077169 33 H 3.225082 2.145468 6.092307 12.480952 3.138945 34 H 3.454154 5.367755 1.993142 8.157963 4.693508 35 H 5.072976 5.879988 3.315347 10.917316 6.017466 36 H 7.319830 8.950318 3.339854 7.701899 8.556277 37 H 7.536372 9.447028 4.069752 5.620791 8.769150 38 H 8.765087 10.843036 5.823332 3.479608 9.937975 39 H 7.111918 9.369869 4.865106 3.484918 8.239622 40 H 5.537883 7.720537 2.495076 5.635459 6.796539 41 H 3.975158 4.881317 4.934009 10.780686 4.541425 42 H 6.516875 5.768597 8.253556 14.943454 6.392965 43 H 6.087963 5.234855 7.413551 14.645066 6.117983 44 H 3.279278 3.905401 3.766904 10.645115 4.105478 45 H 2.600900 4.193049 2.688221 8.939086 3.801601 46 H 5.621116 7.058351 2.928416 9.534939 6.702698 47 H 6.657405 7.844356 3.442935 10.479390 7.722571 48 H 5.897768 6.796856 4.135515 11.231564 6.774502 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429404 1.547585 0.000000 14 C 4.697744 2.530032 1.560957 0.000000 15 C 5.862134 3.896597 2.549210 1.529013 0.000000 16 C 5.368080 2.891588 2.505241 1.499285 2.477732 17 C 7.059140 4.642804 4.775066 3.904006 4.685375 18 C 6.701564 4.261744 4.243115 3.657463 4.328557 19 C 10.729670 8.843144 8.893760 8.885359 9.193355 20 C 7.539965 5.241850 5.256237 4.914149 5.440379 21 C 8.506223 6.291176 6.504395 6.129361 6.731586 22 C 9.462985 7.367307 7.566647 7.320511 7.834370 23 C 9.560934 7.552860 7.595342 7.511085 7.870377 24 C 8.713078 6.706183 6.560975 6.562510 6.804664 25 C 7.668932 5.507076 5.307322 5.204435 5.503995 26 C 3.275495 2.526999 1.516899 2.515762 3.005637 27 C 3.988716 3.631444 2.524608 3.556887 3.573082 28 C 4.572011 4.768035 3.792937 4.697693 4.577420 29 C 4.599150 5.104594 4.333169 5.071152 5.083538 30 C 3.985558 4.385383 3.832051 4.404261 4.703205 31 C 3.273607 3.084381 2.547410 3.131199 3.707739 32 H 3.120547 4.448940 5.126396 6.639661 7.570829 33 H 1.077347 2.826904 3.682261 4.707018 5.885211 34 H 4.664430 2.621647 1.920091 2.500078 3.033645 35 H 4.646697 2.757426 2.158268 1.090012 2.154976 36 H 7.928149 5.584972 5.825532 4.937373 5.690488 37 H 8.663869 6.452935 6.799743 6.301015 7.018451 38 H 10.278311 8.231713 8.528903 8.252385 8.813461 39 H 9.030848 7.163058 6.898096 7.032293 7.137683 40 H 7.144289 5.017056 4.583728 4.572029 4.725214 41 H 4.483907 3.885449 2.719273 3.784180 3.663081 42 H 5.422491 6.151548 5.412470 6.114835 6.040434 43 H 4.452455 5.044188 4.676144 5.091803 5.453728 44 H 2.650110 1.086790 2.180973 2.666812 4.136518 45 H 3.277786 1.087552 2.157062 2.841496 4.207092 46 H 6.166508 4.169162 2.767313 2.156224 1.088145 47 H 6.754910 4.688516 3.499409 2.165259 1.088569 48 H 5.812573 4.236032 2.803504 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717001 6.598900 5.685833 0.000000 20 C 3.586121 2.530728 1.466170 4.219747 0.000000 21 C 4.712546 3.018469 2.496352 3.709270 1.398292 22 C 5.963303 4.394559 3.763941 2.447042 2.416782 23 C 6.305994 5.195786 4.258153 1.427686 2.792062 24 C 5.520995 4.935155 3.752753 2.447905 2.416838 25 C 4.140483 3.757791 2.478376 3.711029 1.397696 26 C 3.835236 6.192374 5.727607 10.276221 6.743217 27 C 4.831429 7.193721 6.540891 10.560150 7.378071 28 C 6.074136 8.471122 7.884686 11.904879 8.754095 29 C 6.521386 8.909120 8.511748 12.921326 9.526841 30 C 5.825329 8.127921 7.909866 12.698406 9.050875 31 C 4.495993 6.775059 6.558798 11.439567 7.717101 32 H 7.044165 8.467641 7.696365 10.057660 7.993666 33 H 5.482356 7.202587 7.028116 11.452176 8.018993 34 H 2.496702 4.242055 3.231402 7.103544 3.825670 35 H 2.116862 4.256750 4.325282 9.776740 5.690560 36 H 3.480044 1.076064 2.205936 6.596147 2.931923 37 H 4.821525 2.724504 2.720693 4.572131 2.154554 38 H 6.850710 5.055127 4.635665 2.665218 3.396874 39 H 6.158585 5.872342 4.619220 2.667326 3.396753 40 H 3.755214 4.025690 2.674449 4.583196 2.142991 41 H 4.854065 7.113357 6.283600 9.830546 6.939757 42 H 7.578838 9.968886 9.583964 13.944749 10.595664 43 H 6.468627 8.673085 8.597222 13.567630 9.808975 44 H 3.048884 4.665085 4.601935 9.545439 5.747010 45 H 2.623880 3.921955 3.447458 7.860575 4.309526 46 H 2.745580 4.788904 4.146487 8.476575 5.019925 47 H 2.700009 4.528859 4.396408 9.376466 5.559560 48 H 3.427347 5.715004 5.377459 10.154010 6.477993 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012752 9.055323 9.014341 7.910084 6.698316 27 C 8.711408 9.628082 9.391618 8.171454 7.077133 28 C 10.088291 11.009962 10.756332 9.517874 8.443379 29 C 10.818241 11.836979 11.712194 10.533813 9.381869 30 C 10.271365 11.383808 11.419649 10.339564 9.106198 31 C 8.913999 10.045495 10.136031 9.105292 7.844638 32 H 8.885780 9.449475 9.195018 8.331496 7.694887 33 H 8.971322 10.023897 10.224397 9.401975 8.275211 34 H 5.160333 6.037521 5.860443 4.727922 3.549589 35 H 6.797823 8.060853 8.379135 7.515109 6.143222 36 H 2.914585 4.237211 5.264646 5.281275 4.286538 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861366 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861400 3.385378 2.138020 1.079760 41 H 8.296107 9.100720 8.731265 7.454533 6.457878 42 H 11.893279 12.903471 12.753145 11.555311 10.422647 43 H 10.977743 12.140515 12.261847 11.232161 9.968885 44 H 6.694098 7.868430 8.214036 7.466104 6.219133 45 H 5.285828 6.338256 6.570762 5.815862 4.650939 46 H 6.373854 7.347615 7.216192 6.057990 4.837732 47 H 6.757807 7.899592 8.039807 7.069630 5.768705 48 H 7.786305 8.873265 8.855650 7.735894 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174611 5.174308 5.768803 6.330395 6.324677 33 H 3.350762 4.241790 4.665126 4.386000 3.517380 34 H 3.182782 3.590576 4.972496 5.854400 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032099 36 H 7.235575 8.262396 9.532876 9.935542 9.105916 37 H 8.310888 9.147142 10.505835 11.119982 10.450193 38 H 10.030556 10.650309 12.032876 12.827316 12.325703 39 H 8.136526 8.216141 9.515038 10.625681 10.571234 40 H 5.880886 6.139391 7.486978 8.480766 8.301562 41 H 2.140818 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889588 4.185988 5.164011 5.224167 4.252793 45 H 3.444674 4.433481 5.669938 6.125340 5.452812 46 H 3.359577 3.615958 4.721697 5.487580 5.324609 47 H 3.997811 4.616205 5.527941 5.915383 5.449043 48 H 2.664454 3.042318 3.799662 4.217378 3.951518 31 32 33 34 35 31 C 0.000000 32 H 5.771037 0.000000 33 H 2.903765 4.150578 0.000000 34 H 4.417716 5.335169 5.210204 0.000000 35 H 2.797450 7.017049 4.408718 3.506188 0.000000 36 H 7.756705 9.312471 8.044077 5.277440 5.197339 37 H 9.075127 9.309726 9.028907 5.700635 6.818887 38 H 10.973140 10.250743 10.820412 7.063394 8.932376 39 H 9.408867 8.363028 9.784440 4.992172 8.045148 40 H 7.096894 7.194399 7.758643 2.738014 5.590539 41 H 3.357738 5.077998 4.935943 3.150641 4.414766 42 H 3.376615 7.020048 5.159079 6.903258 5.942121 43 H 2.128750 7.008715 3.760249 6.533407 4.522527 44 H 2.962871 5.150192 2.558226 3.528476 2.456103 45 H 4.131930 4.666077 3.717794 2.380892 3.252353 46 H 4.351822 7.433071 6.367180 2.574653 3.053682 47 H 4.501207 8.585469 6.689745 3.864962 2.512793 48 H 3.200032 7.614885 5.754179 3.670504 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278125 0.000000 38 H 4.692984 2.452543 0.000000 39 H 6.294772 4.942075 4.287950 0.000000 40 H 4.757088 4.283378 4.941617 2.468958 0.000000 41 H 8.186650 8.843665 10.146941 7.394922 5.468677 42 H 10.990614 12.198366 13.898489 11.608741 9.502257 43 H 9.597972 11.071184 13.048275 11.517990 9.210543 44 H 5.527579 6.687930 8.667944 8.014737 5.811967 45 H 4.821153 5.458605 7.180042 6.351156 4.310412 46 H 5.805925 6.817182 8.371377 6.278907 3.955875 47 H 5.431211 6.953979 8.829583 7.477538 5.104142 48 H 6.719114 8.079169 9.864370 7.988262 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475071 7.182250 6.118873 1.768489 0.000000 46 H 3.380075 6.439978 6.187658 4.649091 4.322116 47 H 4.729281 6.819617 6.074926 4.773341 4.901185 48 H 3.322472 5.107268 4.707029 4.427716 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392642 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8679720161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8281433854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000062 0.000015 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1271 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2252 2056. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000319 0.000001366 -0.000000141 2 9 0.000001306 0.000001731 0.000000606 3 9 0.000000316 0.000000346 0.000000201 4 8 -0.000000062 -0.000000174 -0.000000107 5 7 0.000001318 -0.000000336 0.000000716 6 7 0.000001315 -0.000001035 0.000000660 7 7 0.000002350 -0.000000656 0.000001128 8 7 -0.000000601 0.000000080 -0.000000269 9 7 -0.000002427 -0.000003383 -0.000001144 10 6 0.000001931 -0.000001167 0.000000861 11 6 0.000002174 -0.000000105 0.000000931 12 6 0.000000958 0.000000312 0.000000504 13 6 0.000000198 0.000000386 0.000000174 14 6 -0.000000030 0.000001123 -0.000000048 15 6 -0.000000811 0.000001300 -0.000000416 16 6 -0.000000356 0.000000958 -0.000000034 17 6 -0.000000492 0.000000711 -0.000000322 18 6 -0.000000776 0.000000071 -0.000000373 19 6 -0.000002002 -0.000002779 -0.000000874 20 6 -0.000001170 -0.000000653 -0.000000657 21 6 -0.000001158 -0.000000875 -0.000000536 22 6 -0.000001686 -0.000001507 -0.000000696 23 6 -0.000001762 -0.000002108 -0.000000887 24 6 -0.000001757 -0.000001809 -0.000000928 25 6 -0.000001428 -0.000001180 -0.000000660 26 6 0.000000654 0.000000685 0.000000256 27 6 0.000000318 0.000000396 0.000000243 28 6 0.000000671 0.000000683 0.000000192 29 6 0.000001075 0.000001272 0.000000532 30 6 0.000001297 0.000001644 0.000000653 31 6 0.000001092 0.000001378 0.000000451 32 1 0.000002015 -0.000001859 0.000000943 33 1 0.000002308 0.000000511 0.000001077 34 1 -0.000000335 -0.000000376 -0.000000149 35 1 0.000000226 0.000001595 0.000000119 36 1 -0.000000738 0.000000755 -0.000000335 37 1 -0.000000968 -0.000000541 -0.000000428 38 1 -0.000001553 -0.000001737 -0.000000694 39 1 -0.000001939 -0.000002258 -0.000000933 40 1 -0.000001366 -0.000001018 -0.000000632 41 1 -0.000000010 -0.000000089 0.000000016 42 1 0.000001262 0.000001487 0.000000586 43 1 0.000001698 0.000002114 0.000000785 44 1 0.000001261 0.000000735 0.000000594 45 1 0.000000730 -0.000000155 0.000000335 46 1 -0.000001070 0.000000827 -0.000000502 47 1 -0.000001051 0.000001781 -0.000000505 48 1 -0.000000606 0.000001553 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001113 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 0.000000043 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -3.18D-11 DEPred=-4.77D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.89017131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59834 0.40166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 0.00000 -0.00000 0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 -0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 -0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 -0.00000 0.00000 0.00000 2.54015 R9 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 -0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 -0.00000 -0.00000 0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 0.00000 2.60059 R15 2.19011 -0.00000 -0.00000 0.00000 0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 -0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 -0.00000 0.00000 -0.00000 2.05518 R21 2.94978 -0.00000 -0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 -0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 -0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 -0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 -0.00000 0.00000 -0.00000 0.00000 2.58360 R30 2.03347 0.00000 -0.00000 0.00000 -0.00000 2.03347 R31 2.77066 -0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 0.00000 0.00000 -0.00000 0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 0.00000 2.64126 R35 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 0.00000 -0.00000 0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 -0.00000 0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 -0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60813 -0.00000 -0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56144 -0.00000 -0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 -0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 -0.00000 -0.00000 0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01342 -0.00000 -0.00000 -0.00000 -0.00000 2.01342 A10 2.12052 0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 -0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 -0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 -0.00000 0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 -0.00000 0.00000 1.88152 A17 1.88257 0.00000 -0.00000 0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 -0.00000 -0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 -0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 -0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 -0.00000 0.00000 -0.00000 1.91645 A31 1.91280 0.00000 -0.00000 0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 -0.00000 0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 -0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 0.00000 0.00000 -0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 -0.00000 0.00000 1.89574 A38 1.89502 -0.00000 -0.00000 0.00000 0.00000 1.89502 A39 1.98532 0.00000 -0.00000 0.00000 0.00000 1.98532 A40 2.14717 0.00000 -0.00000 0.00000 -0.00000 2.14717 A41 2.15067 -0.00000 0.00000 -0.00000 0.00000 2.15067 A42 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A43 2.10781 -0.00000 -0.00000 -0.00000 -0.00000 2.10781 A44 2.24596 0.00000 0.00000 0.00000 0.00000 2.24596 A45 1.98973 0.00000 -0.00000 -0.00000 -0.00000 1.98973 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A49 2.09155 -0.00000 0.00000 -0.00000 0.00000 2.09155 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 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A53 2.07755 -0.00000 -0.00000 -0.00000 -0.00000 2.07755 A54 2.09082 -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 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.761577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900721 8.092297 6.695094 2 9 0 -1.721948 11.017702 3.033570 3 9 0 2.311688 9.208288 -0.085583 4 8 0 1.182237 8.320717 4.471591 5 7 0 1.081371 11.279535 4.988729 6 7 0 2.355790 11.068398 5.374955 7 7 0 2.181670 13.006242 4.224087 8 7 0 -0.474762 7.323548 6.509807 9 7 0 3.565053 4.010532 12.040683 10 6 0 2.971507 12.130635 4.894057 11 6 0 0.999554 12.431916 4.301579 12 6 0 0.044965 10.310217 5.235654 13 6 0 0.064277 9.133271 4.230943 14 6 0 -1.252577 8.310134 4.388828 15 6 0 -1.247071 7.079943 3.480819 16 6 0 -1.420926 7.886513 5.817134 17 6 0 -2.169437 7.369974 8.065338 18 6 0 -0.874233 7.027267 7.792965 19 6 0 2.814058 4.523568 11.322369 20 6 0 0.071305 6.388393 8.713537 21 6 0 -0.192536 6.308643 10.084393 22 6 0 0.700509 5.696740 10.942114 23 6 0 1.887079 5.154642 10.438772 24 6 0 2.164359 5.234328 9.071824 25 6 0 1.261855 5.845905 8.221751 26 6 0 0.183832 9.635116 2.804465 27 6 0 1.217022 9.191711 1.985635 28 6 0 1.306615 9.651817 0.684949 29 6 0 0.400639 10.547860 0.149013 30 6 0 -0.631535 11.001405 0.958248 31 6 0 -0.717790 10.539228 2.255860 32 1 0 4.028129 12.282176 5.038550 33 1 0 0.071152 12.800430 3.897916 34 1 0 1.026358 7.880753 5.322890 35 1 0 -2.084112 8.960737 4.117920 36 1 0 -2.727427 7.222470 8.973525 37 1 0 -1.096368 6.741502 10.489476 38 1 0 0.491466 5.641213 12.000471 39 1 0 3.081861 4.815609 8.684638 40 1 0 1.469372 5.902916 7.163656 41 1 0 1.944196 8.496030 2.372376 42 1 0 0.507751 10.883008 -0.871662 43 1 0 -1.364383 11.708310 0.598530 44 1 0 -0.909885 10.827890 5.198373 45 1 0 0.190824 9.913831 6.237838 46 1 0 -0.389448 6.452568 3.715215 47 1 0 -2.156658 6.498611 3.621124 48 1 0 -1.184038 7.378473 2.435939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832624 0.000000 3 F 8.625092 5.410482 0.000000 4 O 4.654749 4.216151 4.778208 0.000000 5 N 5.378403 3.427798 5.617151 3.005364 0.000000 6 N 6.183110 4.702404 5.768832 3.121385 1.348293 7 N 7.488887 4.539808 5.745834 4.797319 2.185601 8 N 2.551585 5.223646 7.403763 2.809683 4.514982 9 N 9.329650 12.576999 13.252695 9.030319 10.427710 10 C 7.350848 5.169966 5.811393 4.230300 2.075077 11 C 6.306611 3.318798 5.600059 4.118766 1.344191 12 C 3.965627 2.910616 5.887941 2.415635 1.440378 13 C 3.993354 2.859263 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790598 2.436244 3.824204 15 C 3.753796 3.991426 5.469354 2.902186 5.033091 16 C 1.732902 4.200379 7.107853 2.962344 4.296550 17 C 1.712920 6.230960 9.481424 5.005263 5.942891 18 C 2.538949 6.268495 8.773737 4.115047 5.456181 19 C 8.173506 11.465310 12.342623 8.000897 9.421268 20 C 3.976222 7.543758 9.507661 4.791884 6.230385 21 C 4.690740 8.615593 10.867727 6.118987 7.231764 22 C 6.061743 9.834938 11.684903 6.998927 8.170401 23 C 6.750406 10.111260 11.286026 6.791766 8.238110 24 C 6.282664 9.220158 9.983595 5.626056 7.374894 25 C 4.970312 7.909981 9.023279 4.493856 6.325294 26 C 5.199206 2.365593 3.614185 2.346011 2.877621 27 C 6.351654 3.615239 2.342758 2.634353 3.660052 28 C 7.500375 4.068644 1.341868 4.015713 4.606813 29 C 7.731749 3.612035 2.345548 4.925012 4.941821 30 C 6.820815 2.344404 3.601030 4.776970 4.388187 31 C 5.519009 1.357241 4.053578 3.666246 3.354640 32 H 8.264876 6.219503 6.217049 4.910571 3.113062 33 H 6.230790 2.672156 5.813066 4.650961 2.126861 34 H 4.165290 4.757585 5.715417 0.970864 3.415613 35 H 2.839518 2.353313 6.087182 3.347200 4.019380 36 H 2.444970 7.120241 10.554790 6.062923 6.844364 37 H 4.413351 8.617875 11.381201 6.625776 7.456173 38 H 6.757350 10.686962 12.732240 8.021281 9.016828 39 H 7.105368 9.668356 9.838982 5.800355 7.709997 40 H 4.910260 7.307747 8.011644 3.629796 5.812820 41 H 6.505545 4.498513 2.585328 2.240094 3.916334 42 H 8.755658 4.498949 2.583950 5.964111 5.901733 43 H 7.252860 2.556210 4.497958 5.741225 5.043750 44 H 3.699604 2.319880 6.397017 3.345311 2.052568 45 H 3.617281 3.891601 6.706825 2.576925 2.053897 46 H 4.227869 4.804233 5.416290 2.555832 5.204302 47 H 3.541575 4.577813 6.406882 3.897638 5.934004 48 H 4.647251 3.726996 4.682563 3.260515 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829473 6.676388 0.000000 9 N 9.783032 11.997322 7.608335 0.000000 10 C 1.318605 1.356241 6.131517 10.833404 0.000000 11 C 2.202429 1.316532 5.757195 11.721571 2.080961 12 C 2.436013 3.585712 3.288430 9.918945 3.463417 13 C 3.210064 4.413990 2.959540 9.974464 4.227990 14 C 4.647664 5.820191 2.465137 10.012344 5.717899 15 C 5.698783 6.886924 3.135375 10.288299 6.730760 16 C 4.958175 6.459731 1.300751 8.866554 6.177225 17 C 6.433831 8.090418 2.300817 7.744262 7.690918 18 C 5.710565 7.604181 1.376174 6.844784 7.016961 19 C 8.855311 11.078867 6.466605 1.158954 9.960696 20 C 6.186068 8.270715 2.455428 5.378699 7.481506 21 C 7.164359 9.210748 3.726574 4.819529 8.417027 22 C 7.911252 10.037656 4.865502 3.500823 9.117644 23 C 7.799643 10.017820 5.071411 2.586639 8.976877 24 C 6.909403 9.159886 4.230098 3.503390 8.103350 25 C 6.047757 8.252140 2.851319 4.822609 7.313979 26 C 3.657748 4.167874 4.416633 11.330328 4.285457 27 C 4.038098 4.526793 5.178831 11.552569 4.491593 28 C 5.010352 4.954128 6.520975 12.879338 5.160717 29 C 5.603932 5.081529 7.184860 13.934202 5.624054 30 C 5.332533 4.753861 6.661158 13.758780 5.454142 31 C 4.410858 4.285667 5.338139 12.518362 4.806617 32 H 2.093596 2.144069 6.857741 10.847322 1.077169 33 H 3.225082 2.145468 6.092309 12.480958 3.138945 34 H 3.454154 5.367751 1.993141 8.157961 4.693506 35 H 5.072978 5.879990 3.315347 10.917316 6.017468 36 H 7.319834 8.950331 3.339854 7.701903 8.556284 37 H 7.536428 9.447095 4.069759 5.620791 8.769212 38 H 8.765130 10.843090 5.823336 3.479609 9.938024 39 H 7.111860 9.369810 4.865102 3.484919 8.239557 40 H 5.537814 7.720471 2.495069 5.635459 6.796467 41 H 3.975169 4.881315 4.934006 10.780679 4.541431 42 H 6.516889 5.768603 8.253555 14.943449 6.392979 43 H 6.087973 5.234862 7.413553 14.645067 6.117994 44 H 3.279277 3.905402 3.766909 10.645123 4.105478 45 H 2.600897 4.193050 2.688222 8.939092 3.801600 46 H 5.621117 7.058345 2.928417 9.534937 6.702696 47 H 6.657406 7.844355 3.442933 10.479384 7.722572 48 H 5.897774 6.796856 4.135516 11.231563 6.774507 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429401 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862131 3.896597 2.549210 1.529013 0.000000 16 C 5.368083 2.891590 2.505242 1.499285 2.477731 17 C 7.059153 4.642814 4.775069 3.904006 4.685371 18 C 6.701573 4.261751 4.243118 3.657463 4.328555 19 C 10.729673 8.843149 8.893761 8.885359 9.193353 20 C 7.539972 5.241857 5.256239 4.914149 5.440376 21 C 8.506262 6.291206 6.504410 6.129365 6.731578 22 C 9.463019 7.367333 7.566660 7.320514 7.834363 23 C 9.560939 7.552866 7.595343 7.511085 7.870375 24 C 8.713052 6.706168 6.560963 6.562506 6.804667 25 C 7.668904 5.507057 5.307308 5.204430 5.503999 26 C 3.275491 2.526999 1.516899 2.515761 3.005635 27 C 3.988711 3.631445 2.524607 3.556885 3.573078 28 C 4.572007 4.768036 3.792937 4.697691 4.577416 29 C 4.599149 5.104596 4.333169 5.071151 5.083534 30 C 3.985558 4.385384 3.832051 4.404261 4.703202 31 C 3.273607 3.084382 2.547410 3.131200 3.707737 32 H 3.120547 4.448941 5.126398 6.639662 7.570831 33 H 1.077347 2.826904 3.682256 4.707017 5.885206 34 H 4.664427 2.621648 1.920091 2.500077 3.033645 35 H 4.646699 2.757425 2.158268 1.090012 2.154976 36 H 7.928164 5.584981 5.825535 4.937372 5.690482 37 H 8.663935 6.452985 6.799771 6.301024 7.018442 38 H 10.278363 8.231750 8.528923 8.252390 8.813452 39 H 9.030800 7.163027 6.898074 7.032286 7.137689 40 H 7.144231 5.017014 4.583698 4.572021 4.725224 41 H 4.483901 3.885449 2.719273 3.784178 3.663077 42 H 5.422491 6.151550 5.412470 6.114834 6.040430 43 H 4.452457 5.044189 4.676144 5.091803 5.453726 44 H 2.650112 1.086790 2.180973 2.666813 4.136519 45 H 3.277788 1.087552 2.157062 2.841494 4.207091 46 H 6.166502 4.169161 2.767311 2.156224 1.088145 47 H 6.754909 4.688517 3.499409 2.165259 1.088569 48 H 5.812570 4.236033 2.803506 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222855 1.367183 0.000000 19 C 7.717001 6.598902 5.685833 0.000000 20 C 3.586121 2.530729 1.466170 4.219748 0.000000 21 C 4.712549 3.018467 2.496353 3.709270 1.398292 22 C 5.963305 4.394558 3.763942 2.447042 2.416782 23 C 6.305994 5.195788 4.258153 1.427686 2.792063 24 C 5.520993 4.935158 3.752753 2.447906 2.416839 25 C 4.140481 3.757794 2.478376 3.711030 1.397696 26 C 3.835236 6.192377 5.727609 10.276220 6.743219 27 C 4.831428 7.193721 6.540890 10.560146 7.378070 28 C 6.074134 8.471121 7.884685 11.904874 8.754093 29 C 6.521385 8.909122 8.511749 12.921323 9.526840 30 C 5.825330 8.127925 7.909869 12.698405 9.050877 31 C 4.495995 6.775064 6.558801 11.439568 7.717104 32 H 7.044164 8.467644 7.696364 10.057651 7.993664 33 H 5.482360 7.202604 7.028127 11.452182 8.019004 34 H 2.496700 4.242055 3.231402 7.103543 3.825670 35 H 2.116862 4.256750 4.325283 9.776740 5.690560 36 H 3.480043 1.076064 2.205936 6.596151 2.931925 37 H 4.821531 2.724499 2.720694 4.572130 2.154555 38 H 6.850713 5.055125 4.635665 2.665218 3.396874 39 H 6.158582 5.872346 4.619220 2.667327 3.396753 40 H 3.755210 4.025696 2.674450 4.583196 2.142991 41 H 4.854063 7.113354 6.283597 9.830539 6.939754 42 H 7.578837 9.968888 9.583964 13.944746 10.595663 43 H 6.468629 8.673090 8.597226 13.567631 9.808978 44 H 3.048889 4.665099 4.601946 9.545447 5.747020 45 H 2.623880 3.921964 3.447465 7.860582 4.309534 46 H 2.745581 4.788900 4.146485 8.476573 5.019923 47 H 2.700007 4.528849 4.396402 9.376460 5.559553 48 H 3.427346 5.714999 5.377457 10.154009 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781677 2.404981 1.382448 0.000000 26 C 8.012767 9.055335 9.014341 7.910070 6.698302 27 C 8.711419 9.628090 9.391614 8.171438 7.077116 28 C 10.088301 11.009969 10.756328 9.517858 8.443362 29 C 10.818253 11.836989 11.712192 10.533798 9.381854 30 C 10.271381 11.383822 11.419650 10.339552 9.106184 31 C 8.914016 10.045510 10.136033 9.105280 7.844625 32 H 8.885811 9.449502 9.195011 8.331453 7.694844 33 H 8.971362 10.023933 10.224405 9.401954 8.275188 34 H 5.160344 6.037530 5.860442 4.727909 3.549573 35 H 6.797829 8.060857 8.379135 7.515105 6.143217 36 H 2.914581 4.237210 5.264650 5.281282 4.286545 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149287 1.080301 2.142008 40 H 3.384858 3.861399 3.385378 2.138019 1.079759 41 H 8.296114 9.100725 8.731260 7.454515 6.457860 42 H 11.893291 12.903481 12.753143 11.555296 10.422632 43 H 10.977761 12.140530 12.261849 11.232149 9.968873 44 H 6.694130 7.868458 8.214045 7.466092 6.219119 45 H 5.285862 6.338284 6.570769 5.815846 4.650918 46 H 6.373846 7.347608 7.216191 6.057995 4.837738 47 H 6.757789 7.899576 8.039801 7.069635 5.768711 48 H 7.786300 8.873260 8.855649 7.735896 6.465816 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437230 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174620 5.174320 5.768819 6.330412 6.324691 33 H 3.350752 4.241778 4.665114 4.385989 3.517372 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944206 4.032100 36 H 7.235578 8.262396 9.532876 9.935544 9.105920 37 H 8.310915 9.147163 10.505856 11.120007 10.450222 38 H 10.030575 10.650324 12.032891 12.827334 12.325725 39 H 8.136502 8.216114 9.515011 10.625655 10.571211 40 H 5.880856 6.139360 7.486948 8.480737 8.301535 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433482 5.669940 6.125341 5.452813 46 H 3.359572 3.615950 4.721688 5.487572 5.324603 47 H 3.997810 4.616202 5.527937 5.915381 5.449042 48 H 2.664454 3.042317 3.799660 4.217374 3.951515 31 32 33 34 35 31 C 0.000000 32 H 5.771047 0.000000 33 H 2.903757 4.150578 0.000000 34 H 4.417716 5.335167 5.210200 0.000000 35 H 2.797452 7.017052 4.408719 3.506187 0.000000 36 H 7.756710 9.312475 8.044097 5.277440 5.197339 37 H 9.075157 9.309787 9.028974 5.700655 6.818898 38 H 10.973163 10.250791 10.820465 7.063409 8.932383 39 H 9.408845 8.362955 9.784398 4.992150 8.045141 40 H 7.096867 7.194321 7.758593 2.737977 5.590530 41 H 3.357738 5.078008 4.935931 3.150639 4.414765 42 H 3.376615 7.020067 5.159069 6.903257 5.942122 43 H 2.128750 7.008730 3.760244 6.533407 4.522529 44 H 2.962871 5.150192 2.558229 3.528478 2.456104 45 H 4.131931 4.666075 3.717796 2.380893 3.252350 46 H 4.351818 7.433070 6.367172 2.574652 3.053682 47 H 4.501208 8.585471 6.689743 3.864960 2.512794 48 H 3.200030 7.614892 5.754172 3.670506 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278111 0.000000 38 H 4.692979 2.452542 0.000000 39 H 6.294781 4.942075 4.287950 0.000000 40 H 4.757097 4.283378 4.941617 2.468957 0.000000 41 H 8.186647 8.843682 10.146952 7.394893 5.468643 42 H 10.990615 12.198390 13.898507 11.608714 9.502229 43 H 9.597978 11.071216 13.048299 11.517967 9.210518 44 H 5.527593 6.687983 8.667984 8.014712 5.811933 45 H 4.821162 5.458659 7.180083 6.351126 4.310366 46 H 5.805921 6.817171 8.371366 6.278916 3.955890 47 H 5.431201 6.953953 8.829561 7.477550 5.104163 48 H 6.719108 8.079163 9.864363 7.988267 5.618644 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380067 6.439970 6.187653 4.649092 4.322116 47 H 4.729277 6.819614 6.074927 4.773343 4.901183 48 H 3.322473 5.107264 4.707025 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392640 0.0703517 0.0656628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8676954999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8278668729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= -0.000031 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2356. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2356. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 0.000001446 -0.000000161 2 9 0.000001338 0.000001690 0.000000613 3 9 0.000000385 0.000000333 0.000000161 4 8 -0.000000120 -0.000000201 -0.000000026 5 7 0.000001584 -0.000000251 0.000000675 6 7 0.000001249 -0.000001011 0.000000586 7 7 0.000002350 -0.000000532 0.000001043 8 7 -0.000000757 0.000000200 -0.000000266 9 7 -0.000002396 -0.000003358 -0.000001113 10 6 0.000001945 -0.000001426 0.000001006 11 6 0.000001990 -0.000000165 0.000001040 12 6 0.000000965 0.000000230 0.000000462 13 6 0.000000331 0.000000487 0.000000138 14 6 -0.000000132 0.000001112 -0.000000046 15 6 -0.000000751 0.000001317 -0.000000370 16 6 -0.000000211 0.000000755 -0.000000091 17 6 -0.000000581 0.000000649 -0.000000256 18 6 -0.000000715 0.000000083 -0.000000538 19 6 -0.000002303 -0.000002658 -0.000001161 20 6 -0.000001165 -0.000000653 -0.000000570 21 6 -0.000001130 -0.000000909 -0.000000445 22 6 -0.000001311 -0.000001641 -0.000000754 23 6 -0.000001784 -0.000002071 -0.000000836 24 6 -0.000001793 -0.000001899 -0.000000625 25 6 -0.000001330 -0.000001244 -0.000000646 26 6 0.000000613 0.000000730 0.000000268 27 6 0.000000345 0.000000403 0.000000186 28 6 0.000000601 0.000000664 0.000000314 29 6 0.000001075 0.000001300 0.000000493 30 6 0.000001311 0.000001639 0.000000624 31 6 0.000001072 0.000001350 0.000000518 32 1 0.000002025 -0.000001827 0.000000935 33 1 0.000002281 0.000000542 0.000001065 34 1 -0.000000333 -0.000000326 -0.000000175 35 1 0.000000227 0.000001621 0.000000100 36 1 -0.000000730 0.000000748 -0.000000286 37 1 -0.000000976 -0.000000470 -0.000000445 38 1 -0.000001542 -0.000001690 -0.000000771 39 1 -0.000002029 -0.000002243 -0.000000925 40 1 -0.000001411 -0.000001030 -0.000000651 41 1 -0.000000017 -0.000000074 -0.000000015 42 1 0.000001261 0.000001492 0.000000584 43 1 0.000001697 0.000002113 0.000000790 44 1 0.000001230 0.000000714 0.000000573 45 1 0.000000731 -0.000000106 0.000000308 46 1 -0.000001107 0.000000829 -0.000000520 47 1 -0.000001075 0.000001776 -0.000000509 48 1 -0.000000607 0.000001562 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001114 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 0.000000036 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= -4.50D-11 DEPred=-1.76D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.42606967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 0.00000 0.00000 0.00000 0.00000 3.27471 R2 3.23695 0.00000 0.00000 0.00000 0.00000 3.23695 R3 2.56481 -0.00000 0.00000 -0.00000 -0.00000 2.56481 R4 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R5 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R6 1.83467 -0.00000 0.00000 -0.00000 -0.00000 1.83467 R7 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R8 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R9 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 -0.00000 0.00000 -0.00000 -0.00000 2.49180 R11 2.56292 0.00000 0.00000 0.00000 0.00000 2.56292 R12 2.48788 0.00000 0.00000 0.00000 0.00000 2.48788 R13 2.45806 -0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60059 R15 2.19011 0.00000 0.00000 -0.00000 -0.00000 2.19011 R16 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 R17 2.03589 -0.00000 0.00000 0.00000 0.00000 2.03589 R18 2.92451 -0.00000 0.00000 -0.00000 -0.00000 2.92451 R19 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R21 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R22 2.86652 -0.00000 0.00000 -0.00000 -0.00000 2.86652 R23 2.88942 0.00000 0.00000 -0.00000 -0.00000 2.88942 R24 2.83324 0.00000 0.00000 -0.00000 -0.00000 2.83324 R25 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R27 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58360 0.00000 0.00000 -0.00000 -0.00000 2.58360 R30 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R31 2.77066 0.00000 0.00000 -0.00000 -0.00000 2.77066 R32 2.69794 -0.00000 0.00000 -0.00000 -0.00000 2.69794 R33 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R34 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R35 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R36 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R37 2.64236 -0.00000 0.00000 -0.00000 -0.00000 2.64235 R38 2.04134 -0.00000 0.00000 -0.00000 -0.00000 2.04134 R39 2.64006 -0.00000 0.00000 -0.00000 -0.00000 2.64006 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 R42 2.04045 -0.00000 0.00000 0.00000 0.00000 2.04045 R43 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R44 2.62618 -0.00000 0.00000 -0.00000 -0.00000 2.62618 R45 2.61269 -0.00000 0.00000 -0.00000 -0.00000 2.61269 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R48 2.62253 0.00000 0.00000 -0.00000 -0.00000 2.62253 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60813 0.00000 0.00000 0.00000 0.00000 2.60813 R51 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A1 1.56144 -0.00000 0.00000 0.00000 0.00000 1.56144 A2 1.85975 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.648777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092295 6.695090 2 9 0 -1.721950 11.017697 3.033571 3 9 0 2.311697 9.208302 -0.085580 4 8 0 1.182240 8.320716 4.471590 5 7 0 1.081365 11.279535 4.988732 6 7 0 2.355785 11.068399 5.374955 7 7 0 2.181657 13.006248 4.224096 8 7 0 -0.474761 7.323541 6.509803 9 7 0 3.565049 4.010532 12.040686 10 6 0 2.971497 12.130641 4.894060 11 6 0 0.999542 12.431918 4.301588 12 6 0 0.044961 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252575 8.310128 4.388824 15 6 0 -1.247064 7.079938 3.480813 16 6 0 -1.420925 7.886507 5.817130 17 6 0 -2.169435 7.369973 8.065336 18 6 0 -0.874232 7.027265 7.792961 19 6 0 2.814055 4.523567 11.322371 20 6 0 0.071306 6.388392 8.713534 21 6 0 -0.192518 6.308678 10.084396 22 6 0 0.700527 5.696775 10.942118 23 6 0 1.887078 5.154641 10.438772 24 6 0 2.164341 5.234291 9.071819 25 6 0 1.261838 5.845869 8.221745 26 6 0 0.183834 9.635116 2.804465 27 6 0 1.217026 9.191716 1.985637 28 6 0 1.306621 9.651826 0.684951 29 6 0 0.400643 10.547868 0.149016 30 6 0 -0.631534 11.001408 0.958250 31 6 0 -0.717790 10.539228 2.255861 32 1 0 4.028119 12.282185 5.038552 33 1 0 0.071139 12.800431 3.897928 34 1 0 1.026361 7.880751 5.322888 35 1 0 -2.084111 8.960730 4.117915 36 1 0 -2.727424 7.222470 8.973523 37 1 0 -1.096335 6.741568 10.489481 38 1 0 0.491497 5.641277 12.000480 39 1 0 3.081829 4.815544 8.684630 40 1 0 1.469342 5.902853 7.163645 41 1 0 1.944202 8.496037 2.372376 42 1 0 0.507756 10.883019 -0.871658 43 1 0 -1.364383 11.708312 0.598533 44 1 0 -0.909890 10.827882 5.198374 45 1 0 0.190822 9.913825 6.237839 46 1 0 -0.389441 6.452564 3.715212 47 1 0 -2.156651 6.498605 3.621115 48 1 0 -1.184028 7.378469 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832618 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654748 4.216150 4.778208 0.000000 5 N 5.378396 3.427796 5.617149 3.005365 0.000000 6 N 6.183105 4.702401 5.768825 3.121384 1.348293 7 N 7.488878 4.539805 5.745834 4.797322 2.185601 8 N 2.551585 5.223644 7.403765 2.809683 4.514982 9 N 9.329648 12.576997 13.252699 9.030320 10.427710 10 C 7.350841 5.169962 5.811387 4.230302 2.075077 11 C 6.306601 3.318796 5.600062 4.118770 1.344191 12 C 3.965620 2.910616 5.887940 2.415635 1.440378 13 C 3.993351 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753800 3.991427 5.469357 2.902186 5.033091 16 C 1.732903 4.200377 7.107854 2.962344 4.296549 17 C 1.712921 6.230954 9.481425 5.005262 5.942883 18 C 2.538948 6.268491 8.773738 4.115046 5.456176 19 C 8.173505 11.465307 12.342627 8.000897 9.421268 20 C 3.976221 7.543754 9.507663 4.791883 6.230381 21 C 4.690739 8.615577 10.867719 6.118975 7.231735 22 C 6.061743 9.834924 11.684896 6.998918 8.170376 23 C 6.750404 10.111257 11.286029 6.791767 8.238108 24 C 6.282662 9.220167 9.983608 5.626069 7.374917 25 C 4.970310 7.909991 9.023292 4.493870 6.325320 26 C 5.199204 2.365593 3.614185 2.346011 2.877620 27 C 6.351654 3.615239 2.342758 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606811 29 C 7.731747 3.612035 2.345549 4.925012 4.941819 30 C 6.820812 2.344404 3.601030 4.776970 4.388184 31 C 5.519005 1.357241 4.053578 3.666246 3.354638 32 H 8.264871 6.219500 6.217040 4.910571 3.113062 33 H 6.230778 2.672157 5.813074 4.650966 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415614 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444971 7.120236 10.554791 6.062922 6.844356 37 H 4.413351 8.617846 11.381184 6.625755 7.456122 38 H 6.757349 10.686940 12.732228 8.021266 9.016790 39 H 7.105367 9.668374 9.839004 5.800377 7.710038 40 H 4.910258 7.307769 8.011667 3.629828 5.812872 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901730 43 H 7.252856 2.556210 4.497958 5.741225 5.043747 44 H 3.699594 2.319881 6.397017 3.345311 2.052568 45 H 3.617275 3.891601 6.706824 2.576925 2.053897 46 H 4.227873 4.804233 5.416295 2.555832 5.204303 47 H 3.541582 4.577813 6.406885 3.897638 5.934004 48 H 4.647255 3.726997 4.682565 3.260513 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676389 0.000000 9 N 9.783036 11.997324 7.608335 0.000000 10 C 1.318605 1.356241 6.131519 10.833408 0.000000 11 C 2.202429 1.316532 5.757195 11.721570 2.080961 12 C 2.436013 3.585712 3.288429 9.918943 3.463417 13 C 3.210063 4.413991 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465137 10.012344 5.717899 15 C 5.698782 6.886926 3.135374 10.288299 6.730759 16 C 4.958175 6.459730 1.300751 8.866553 6.177225 17 C 6.433826 8.090409 2.300817 7.744260 7.690912 18 C 5.710563 7.604177 1.376173 6.844783 7.016958 19 C 8.855314 11.078868 6.466604 1.158954 9.960699 20 C 6.186067 8.270711 2.455428 5.378698 7.481505 21 C 7.164331 9.210716 3.726571 4.819529 8.416997 22 C 7.911228 10.037628 4.865500 3.500822 9.117617 23 C 7.799645 10.017820 5.071411 2.586639 8.976880 24 C 6.909434 9.159915 4.230100 3.503390 8.103383 25 C 6.047790 8.252170 2.851322 4.822608 7.314013 26 C 3.657743 4.167874 4.416633 11.330328 4.285454 27 C 4.038092 4.526794 5.178832 11.552571 4.491589 28 C 5.010345 4.954128 6.520976 12.879340 5.160711 29 C 5.603924 5.081527 7.184860 13.934204 5.624047 30 C 5.332527 4.753859 6.661157 13.758780 5.454136 31 C 4.410853 4.285665 5.338139 12.518361 4.806613 32 H 2.093596 2.144069 6.857744 10.847329 1.077169 33 H 3.225082 2.145468 6.092308 12.480955 3.138945 34 H 3.454154 5.367754 1.993142 8.157962 4.693508 35 H 5.072977 5.879989 3.315347 10.917315 6.017467 36 H 7.319828 8.950320 3.339854 7.701899 8.556276 37 H 7.536377 9.447037 4.069753 5.620791 8.769156 38 H 8.765090 10.843044 5.823333 3.479608 9.937980 39 H 7.111912 9.369862 4.865106 3.484918 8.239614 40 H 5.537875 7.720529 2.495075 5.635459 6.796531 41 H 3.975164 4.881317 4.934007 10.780682 4.541428 42 H 6.516881 5.768600 8.253556 14.943451 6.392971 43 H 6.087967 5.234858 7.413552 14.645067 6.117988 44 H 3.279278 3.905401 3.766907 10.645119 4.105478 45 H 2.600899 4.193049 2.688222 8.939089 3.801600 46 H 5.621116 7.058349 2.928416 9.534937 6.702697 47 H 6.657406 7.844356 3.442933 10.479386 7.722572 48 H 5.897771 6.796856 4.135515 11.231562 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477732 17 C 7.059143 4.642806 4.775066 3.904006 4.685374 18 C 6.701567 4.261746 4.243116 3.657463 4.328556 19 C 10.729672 8.843147 8.893760 8.885359 9.193353 20 C 7.539967 5.241852 5.256237 4.914148 5.440377 21 C 8.506230 6.291182 6.504397 6.129361 6.731584 22 C 9.462991 7.367312 7.566649 7.320511 7.834368 23 C 9.560937 7.552863 7.595342 7.511085 7.870375 24 C 8.713076 6.706184 6.560974 6.562510 6.804663 25 C 7.668929 5.507076 5.307321 5.204434 5.503994 26 C 3.275493 2.526999 1.516899 2.515761 3.005636 27 C 3.988714 3.631445 2.524608 3.556886 3.573080 28 C 4.572010 4.768036 3.792937 4.697692 4.577418 29 C 4.599150 5.104595 4.333169 5.071152 5.083537 30 C 3.985558 4.385384 3.832051 4.404261 4.703204 31 C 3.273607 3.084382 2.547410 3.131200 3.707738 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885209 34 H 4.664429 2.621648 1.920091 2.500078 3.033644 35 H 4.646698 2.757426 2.158268 1.090012 2.154976 36 H 7.928152 5.584974 5.825532 4.937372 5.690487 37 H 8.663879 6.452942 6.799747 6.301016 7.018450 38 H 10.278320 8.231719 8.528906 8.252385 8.813459 39 H 9.030843 7.163056 6.898093 7.032292 7.137682 40 H 7.144283 5.017053 4.583725 4.572028 4.725213 41 H 4.483905 3.885449 2.719273 3.784179 3.663079 42 H 5.422491 6.151549 5.412470 6.114835 6.040432 43 H 4.452456 5.044188 4.676144 5.091803 5.453728 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207091 46 H 6.166505 4.169161 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717000 6.598900 5.685832 0.000000 20 C 3.586121 2.530728 1.466170 4.219747 0.000000 21 C 4.712546 3.018469 2.496352 3.709270 1.398292 22 C 5.963303 4.394559 3.763941 2.447041 2.416782 23 C 6.305993 5.195786 4.258153 1.427686 2.792062 24 C 5.520995 4.935155 3.752753 2.447905 2.416838 25 C 4.140483 3.757791 2.478376 3.711029 1.397696 26 C 3.835236 6.192374 5.727607 10.276220 6.743217 27 C 4.831429 7.193720 6.540889 10.560148 7.378070 28 C 6.074135 8.471121 7.884684 11.904877 8.754093 29 C 6.521385 8.909121 8.511748 12.921324 9.526840 30 C 5.825329 8.127922 7.909867 12.698405 9.050875 31 C 4.495994 6.775060 6.558799 11.439567 7.717102 32 H 7.044165 8.467639 7.696363 10.057657 7.993664 33 H 5.482357 7.202592 7.028119 11.452179 8.018997 34 H 2.496701 4.242054 3.231401 7.103543 3.825669 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596147 2.931923 37 H 4.821526 2.724503 2.720693 4.572131 2.154554 38 H 6.850710 5.055127 4.635665 2.665218 3.396874 39 H 6.158584 5.872342 4.619220 2.667326 3.396753 40 H 3.755214 4.025691 2.674449 4.583196 2.142991 41 H 4.854064 7.113355 6.283598 9.830542 6.939755 42 H 7.578838 9.968886 9.583964 13.944747 10.595663 43 H 6.468628 8.673087 8.597223 13.567630 9.808976 44 H 3.048886 4.665089 4.601939 9.545443 5.747014 45 H 2.623880 3.921956 3.447460 7.860579 4.309529 46 H 2.745580 4.788904 4.146486 8.476572 5.019924 47 H 2.700008 4.528857 4.396405 9.376461 5.559557 48 H 3.427347 5.715003 5.377458 10.154008 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012754 9.055324 9.014341 7.910082 6.698314 27 C 8.711408 9.628081 9.391616 8.171451 7.077129 28 C 10.088292 11.009961 10.756330 9.517870 8.443375 29 C 10.818242 11.836979 11.712193 10.533810 9.381866 30 C 10.271368 11.383810 11.419649 10.339563 9.106196 31 C 8.914002 10.045498 10.136032 9.105290 7.844636 32 H 8.885781 9.449475 9.195016 8.331490 7.694881 33 H 8.971330 10.023905 10.224401 9.401974 8.275210 34 H 5.160333 6.037521 5.860442 4.727921 3.549587 35 H 6.797824 8.060854 8.379134 7.515109 6.143221 36 H 2.914585 4.237211 5.264646 5.281276 4.286539 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149286 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296106 9.100718 8.731262 7.454528 6.457873 42 H 11.893280 12.903472 12.753144 11.555308 10.422644 43 H 10.977747 12.140518 12.261848 11.232160 9.968884 44 H 6.694105 7.868436 8.214040 7.466105 6.219134 45 H 5.285834 6.338261 6.570765 5.815863 4.650939 46 H 6.373853 7.347613 7.216191 6.057989 4.837731 47 H 6.757802 7.899587 8.039803 7.069627 5.768702 48 H 7.786303 8.873263 8.855649 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174314 5.768811 6.330403 6.324683 33 H 3.350758 4.241785 4.665121 4.385996 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235576 8.262395 9.532875 9.935542 9.105917 37 H 8.310892 9.147144 10.505836 11.119985 10.450198 38 H 10.030558 10.650310 12.032877 12.827318 12.325706 39 H 8.136522 8.216136 9.515033 10.625677 10.571231 40 H 5.880882 6.139386 7.486972 8.480761 8.301558 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359575 3.615954 4.721693 5.487577 5.324606 47 H 3.997810 4.616204 5.527939 5.915383 5.449043 48 H 2.664454 3.042318 3.799661 4.217376 3.951517 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335169 5.210203 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756706 9.312469 8.044083 5.277440 5.197339 37 H 9.075132 9.309731 9.028919 5.700636 6.818889 38 H 10.973144 10.250746 10.820422 7.063395 8.932377 39 H 9.408864 8.363018 9.784436 4.992169 8.045147 40 H 7.096891 7.194389 7.758638 2.738010 5.590538 41 H 3.357738 5.078003 4.935938 3.150640 4.414765 42 H 3.376615 7.020057 5.159075 6.903257 5.942121 43 H 2.128750 7.008722 3.760247 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528477 2.456104 45 H 4.131930 4.666076 3.717795 2.380893 3.252352 46 H 4.351820 7.433071 6.367177 2.574652 3.053682 47 H 4.501208 8.585470 6.689745 3.864960 2.512793 48 H 3.200031 7.614888 5.754176 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278124 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294773 4.942075 4.287950 0.000000 40 H 4.757089 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843665 10.146940 7.394915 5.468670 42 H 10.990614 12.198369 13.898491 11.608736 9.502252 43 H 9.597975 11.071190 13.048279 11.517987 9.210540 44 H 5.527583 6.687939 8.667952 8.014737 5.811966 45 H 4.821154 5.458613 7.180049 6.351156 4.310410 46 H 5.805925 6.817180 8.371374 6.278906 3.955875 47 H 5.431209 6.953973 8.829578 7.477536 5.104142 48 H 6.719112 8.079167 9.864368 7.988262 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118874 1.768489 0.000000 46 H 3.380071 6.439974 6.187656 4.649091 4.322115 47 H 4.729279 6.819616 6.074927 4.773343 4.901184 48 H 3.322472 5.107266 4.707028 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8679009567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8280723282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97369.chk" B after Tr= 0.000025 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2931 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1306 831. Error on total polarization charges = 0.00630 SCF Done: E(RPW6B95D3) = -1797.55026323 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 -0.000000192 0.000001352 -0.000000063 2 9 0.000001302 0.000001718 0.000000621 3 9 0.000000338 0.000000341 0.000000195 4 8 -0.000000073 -0.000000196 -0.000000071 5 7 0.000001282 -0.000000391 0.000000724 6 7 0.000001386 -0.000001050 0.000000679 7 7 0.000002465 -0.000000800 0.000001213 8 7 -0.000000557 0.000000143 -0.000000397 9 7 -0.000002426 -0.000003356 -0.000001147 10 6 0.000001886 -0.000001023 0.000000768 11 6 0.000002232 0.000000001 0.000000933 12 6 0.000000955 0.000000235 0.000000454 13 6 0.000000251 0.000000390 0.000000159 14 6 -0.000000082 0.000001112 -0.000000060 15 6 -0.000000785 0.000001342 -0.000000369 16 6 -0.000000388 0.000000937 -0.000000189 17 6 -0.000000668 0.000000715 -0.000000284 18 6 -0.000000876 0.000000053 -0.000000245 19 6 -0.000001923 -0.000002884 -0.000000801 20 6 -0.000001103 -0.000000703 -0.000000493 21 6 -0.000001236 -0.000000842 -0.000000620 22 6 -0.000001771 -0.000001461 -0.000000664 23 6 -0.000001743 -0.000002111 -0.000000807 24 6 -0.000001696 -0.000001828 -0.000001031 25 6 -0.000001513 -0.000001106 -0.000000727 26 6 0.000000580 0.000000747 0.000000292 27 6 0.000000358 0.000000394 0.000000178 28 6 0.000000627 0.000000702 0.000000200 29 6 0.000001080 0.000001276 0.000000528 30 6 0.000001323 0.000001631 0.000000629 31 6 0.000001095 0.000001368 0.000000453 32 1 0.000001942 -0.000001882 0.000000944 33 1 0.000002246 0.000000521 0.000001056 34 1 -0.000000341 -0.000000351 -0.000000147 35 1 0.000000240 0.000001603 0.000000119 36 1 -0.000000667 0.000000756 -0.000000391 37 1 -0.000000926 -0.000000549 -0.000000452 38 1 -0.000001546 -0.000001749 -0.000000660 39 1 -0.000001889 -0.000002278 -0.000000936 40 1 -0.000001366 -0.000001015 -0.000000646 41 1 0.000000006 -0.000000100 0.000000013 42 1 0.000001259 0.000001483 0.000000599 43 1 0.000001696 0.000002114 0.000000790 44 1 0.000001224 0.000000736 0.000000581 45 1 0.000000738 -0.000000145 0.000000381 46 1 -0.000001079 0.000000814 -0.000000513 47 1 -0.000001060 0.000001780 -0.000000508 48 1 -0.000000605 0.000001555 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003356 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000050 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= 7.32D-11 DEPred=-5.65D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00159 0.00258 0.00278 0.00367 0.00683 Eigenvalues --- 0.00861 0.01147 0.01345 0.01691 0.01729 Eigenvalues --- 0.01830 0.01873 0.01937 0.02114 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02231 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02317 0.02337 0.02439 Eigenvalues --- 0.02519 0.02640 0.02910 0.03752 0.04591 Eigenvalues --- 0.04920 0.05018 0.05363 0.05475 0.05587 Eigenvalues --- 0.05703 0.05998 0.06507 0.06754 0.07149 Eigenvalues --- 0.07578 0.08256 0.08294 0.09541 0.12785 Eigenvalues --- 0.14610 0.15541 0.15819 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16028 0.16111 0.16194 0.16801 0.17202 Eigenvalues --- 0.19082 0.19607 0.20982 0.22038 0.22257 Eigenvalues --- 0.22834 0.22922 0.23090 0.23826 0.24203 Eigenvalues --- 0.24427 0.24625 0.24899 0.24988 0.25011 Eigenvalues --- 0.25488 0.25758 0.25957 0.26310 0.27531 Eigenvalues --- 0.29551 0.29851 0.30596 0.30908 0.32290 Eigenvalues --- 0.33524 0.34206 0.34776 0.34988 0.35039 Eigenvalues --- 0.35121 0.35189 0.35443 0.35860 0.35953 Eigenvalues --- 0.35993 0.36023 0.36031 0.36054 0.36186 Eigenvalues --- 0.36483 0.36489 0.36530 0.37237 0.38650 Eigenvalues --- 0.39217 0.40952 0.41868 0.42731 0.42934 Eigenvalues --- 0.43485 0.44157 0.46140 0.46234 0.47156 Eigenvalues --- 0.47277 0.47605 0.47921 0.48174 0.48346 Eigenvalues --- 0.48842 0.50167 0.51025 0.52391 0.52794 Eigenvalues --- 0.53135 0.53712 0.54962 0.56109 0.60908 Eigenvalues --- 0.64060 0.68819 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.12251378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27471 -0.00000 0.00000 -0.00000 -0.00000 3.27471 R2 3.23695 -0.00000 0.00000 -0.00000 -0.00000 3.23695 R3 2.56481 0.00000 0.00000 0.00000 0.00000 2.56481 R4 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R5 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R6 1.83467 0.00000 0.00000 0.00000 0.00000 1.83467 R7 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R10 2.49180 0.00000 0.00000 0.00000 0.00000 2.49180 R11 2.56292 -0.00000 0.00000 -0.00000 -0.00000 2.56292 R12 2.48788 -0.00000 0.00000 -0.00000 -0.00000 2.48788 R13 2.45806 0.00000 0.00000 -0.00000 -0.00000 2.45806 R14 2.60059 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19011 -0.00000 0.00000 0.00000 0.00000 2.19011 R16 2.03556 -0.00000 0.00000 -0.00000 -0.00000 2.03556 R17 2.03589 0.00000 0.00000 -0.00000 -0.00000 2.03589 R18 2.92451 0.00000 0.00000 0.00000 0.00000 2.92451 R19 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R20 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R21 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R22 2.86652 0.00000 0.00000 0.00000 0.00000 2.86652 R23 2.88942 -0.00000 0.00000 0.00000 0.00000 2.88942 R24 2.83324 -0.00000 0.00000 0.00000 0.00000 2.83324 R25 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R26 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R27 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58360 0.00000 0.00000 0.00000 0.00000 2.58360 R30 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R31 2.77066 0.00000 0.00000 0.00000 0.00000 2.77066 R32 2.69794 0.00000 0.00000 0.00000 0.00000 2.69794 R33 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R34 2.64126 0.00000 0.00000 0.00000 0.00000 2.64126 R35 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R36 2.04263 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R37 2.64235 0.00000 0.00000 0.00000 0.00000 2.64236 R38 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 R39 2.64006 0.00000 0.00000 0.00000 0.00000 2.64006 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 R43 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R44 2.62618 0.00000 0.00000 0.00000 0.00000 2.62618 R45 2.61269 0.00000 0.00000 0.00000 0.00000 2.61269 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R48 2.62253 -0.00000 0.00000 0.00000 0.00000 2.62253 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00000 0.00000 -0.00000 -0.00000 2.60813 R51 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A1 1.56144 0.00000 0.00000 -0.00000 -0.00000 1.56144 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A5 2.24052 0.00000 0.00000 0.00000 0.00000 2.24052 A6 1.78313 0.00000 0.00000 0.00000 0.00000 1.78313 A7 1.78461 0.00000 0.00000 -0.00000 -0.00000 1.78461 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 A10 2.12052 -0.00000 0.00000 -0.00000 -0.00000 2.12052 A11 2.14921 0.00000 0.00000 0.00000 0.00000 2.14921 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.13795 -0.00000 0.00000 -0.00000 -0.00000 2.13795 A14 2.21742 -0.00000 0.00000 -0.00000 -0.00000 2.21742 A15 1.97308 -0.00000 0.00000 -0.00000 -0.00000 1.97307 A16 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A17 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.89588 0.00000 0.00000 -0.00000 -0.00000 1.89588 A20 1.89976 -0.00000 0.00000 0.00000 0.00000 1.89976 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92784 -0.00000 0.00000 0.00000 0.00000 1.92784 A23 1.86516 0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A25 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A26 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.91780 0.00000 0.00000 0.00000 0.00000 1.91780 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A31 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A32 1.89627 -0.00000 0.00000 -0.00000 -0.00000 1.89627 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.92849 -0.00000 0.00000 0.00000 0.00000 1.92849 A35 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A36 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A37 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A38 1.89502 -0.00000 0.00000 0.00000 0.00000 1.89502 A39 1.98532 -0.00000 0.00000 -0.00000 -0.00000 1.98532 A40 2.14717 0.00000 0.00000 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-1.84662 D66 1.28718 -0.00000 0.00000 0.00001 0.00001 1.28718 D67 0.24516 0.00000 0.00000 0.00001 0.00001 0.24518 D68 -2.90421 -0.00000 0.00000 0.00000 0.00000 -2.90421 D69 -0.01011 -0.00000 0.00000 0.00000 0.00000 -0.01011 D70 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D71 3.10927 -0.00000 0.00000 0.00001 0.00001 3.10927 D72 -0.02202 0.00000 0.00000 0.00001 0.00001 -0.02201 D73 2.91901 0.00000 0.00000 0.00006 0.00006 2.91907 D74 -0.22241 0.00000 0.00000 0.00006 0.00006 -0.22235 D75 -0.23340 0.00000 0.00000 0.00006 0.00006 -0.23334 D76 2.90837 0.00000 0.00000 0.00006 0.00006 2.90843 D77 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13393 D78 -0.02431 0.00000 0.00000 0.00001 0.00001 -0.02430 D79 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D80 3.11711 0.00000 0.00000 0.00001 0.00001 3.11712 D81 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D82 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D83 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D84 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D87 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D88 0.01345 -0.00000 0.00000 -0.00000 -0.00000 0.01344 D89 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00618 -0.00000 0.00000 -0.00000 -0.00000 0.00618 D92 -3.13305 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D93 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D94 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D95 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D102 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D103 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D104 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D105 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D106 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D107 -3.11597 0.00000 0.00000 -0.00000 -0.00000 -3.11597 D108 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D109 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D110 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D111 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D112 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D115 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D118 3.13201 -0.00000 0.00000 0.00000 0.00000 3.13201 D119 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12052 0.00000 0.00000 0.00000 0.00000 3.12053 D122 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D123 -0.01701 0.00000 0.00000 0.00000 0.00000 -0.01701 D124 -3.13590 -0.00000 0.00000 0.00000 0.00000 -3.13590 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.232240D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7329 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7129 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3572 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3419 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9709 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3483 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3442 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4404 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3186 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3562 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3008 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3762 -DE/DX = 0.0 ! ! R15 R(9,19) 1.159 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0772 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0773 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5476 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0868 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0876 -DE/DX = 0.0 ! ! R21 R(13,14) 1.561 -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) 1.4993 -DE/DX = 0.0 ! ! R25 R(14,35) 1.09 -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) 1.3672 -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) 1.4277 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3983 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3977 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0809 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3983 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0802 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3971 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3824 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0798 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3909 -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) 1.3878 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3802 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0799 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4639 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5556 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7684 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.7102 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.3725 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1657 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2509 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2443 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3607 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.4967 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1409 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4524 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.4957 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0486 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.0489 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.8033 -DE/DX = 0.0 ! ! A17 A(5,12,45) 107.8634 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5452 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6262 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.848 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8205 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4574 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8659 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9561 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.0937 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.6374 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1718 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8818 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6789 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.8047 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5956 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6483 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8033 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4943 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4629 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8384 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.618 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5764 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7505 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.0239 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2243 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5352 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7685 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6843 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.003 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4753 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5191 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2466 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8367 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9167 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8031 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1552 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.035 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7953 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4031 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7999 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9712 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1263 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9024 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8224 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8108 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3667 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7588 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2097 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0303 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.4439 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3662 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1893 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7283 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7065 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5645 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.604 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8498 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5461 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2432 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1807 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.575 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0307 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6298 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3391 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8914 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8346 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2616 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9229 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0739 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0003 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5916 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3244 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.5195 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.9944 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.2039 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.4068 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3647 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2783 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.482 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.862 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0472 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.5728 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -78.9003 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 158.6058 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 41.2194 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 96.1928 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.3011 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.6875 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1442 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3865 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1311 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6532 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3605 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7052 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3256 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.9165 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5898 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9553 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.6397 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.2547 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.3676 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -168.4091 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -47.3034 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.5837 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.0428 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.0629 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.05 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -55.6286 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 66.1361 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -175.6903 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.3443 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.5795 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.5941 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.8806 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.3547 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.1811 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.3693 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.9078 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.1517 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -56.1254 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.3632 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.3597 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.268 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.3327 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5036 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.5417 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.523 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.6867 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1865 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7488 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4149 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.6198 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.8268 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.8033 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.7501 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.0476 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.399 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5791 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9886 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.1483 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2612 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 167.2505 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.7395 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -13.3691 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 166.6409 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5608 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.3922 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4491 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.5979 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7325 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1447 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2773 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8651 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3052 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8278 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.7523 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7702 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8794 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0145 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.354 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.511 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9515 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0933 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1837 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.958 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0353 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5491 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8928 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3083 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5591 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.7596 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1778 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5035 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.7368 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5772 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.5317 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1543 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9392 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0434 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.3823 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7219 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8114 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.1826 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2931 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9219 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.3115 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4507 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9348 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1727 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.7929 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0939 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9748 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.6738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092295 6.695090 2 9 0 -1.721950 11.017697 3.033571 3 9 0 2.311697 9.208302 -0.085580 4 8 0 1.182240 8.320716 4.471590 5 7 0 1.081365 11.279535 4.988732 6 7 0 2.355785 11.068399 5.374955 7 7 0 2.181657 13.006248 4.224096 8 7 0 -0.474761 7.323541 6.509803 9 7 0 3.565049 4.010532 12.040686 10 6 0 2.971497 12.130641 4.894060 11 6 0 0.999542 12.431918 4.301588 12 6 0 0.044961 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252575 8.310128 4.388824 15 6 0 -1.247064 7.079938 3.480813 16 6 0 -1.420925 7.886507 5.817130 17 6 0 -2.169435 7.369973 8.065336 18 6 0 -0.874232 7.027265 7.792961 19 6 0 2.814055 4.523567 11.322371 20 6 0 0.071306 6.388392 8.713534 21 6 0 -0.192518 6.308678 10.084396 22 6 0 0.700527 5.696775 10.942118 23 6 0 1.887078 5.154641 10.438772 24 6 0 2.164341 5.234291 9.071819 25 6 0 1.261838 5.845869 8.221745 26 6 0 0.183834 9.635116 2.804465 27 6 0 1.217026 9.191716 1.985637 28 6 0 1.306621 9.651826 0.684951 29 6 0 0.400643 10.547868 0.149016 30 6 0 -0.631534 11.001408 0.958250 31 6 0 -0.717790 10.539228 2.255861 32 1 0 4.028119 12.282185 5.038552 33 1 0 0.071139 12.800431 3.897928 34 1 0 1.026361 7.880751 5.322888 35 1 0 -2.084111 8.960730 4.117915 36 1 0 -2.727424 7.222470 8.973523 37 1 0 -1.096335 6.741568 10.489481 38 1 0 0.491497 5.641277 12.000480 39 1 0 3.081829 4.815544 8.684630 40 1 0 1.469342 5.902853 7.163645 41 1 0 1.944202 8.496037 2.372376 42 1 0 0.507756 10.883019 -0.871658 43 1 0 -1.364383 11.708312 0.598533 44 1 0 -0.909890 10.827882 5.198374 45 1 0 0.190822 9.913825 6.237839 46 1 0 -0.389441 6.452564 3.715212 47 1 0 -2.156651 6.498605 3.621115 48 1 0 -1.184028 7.378469 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832618 0.000000 3 F 8.625093 5.410482 0.000000 4 O 4.654748 4.216150 4.778208 0.000000 5 N 5.378396 3.427796 5.617149 3.005365 0.000000 6 N 6.183105 4.702401 5.768825 3.121384 1.348293 7 N 7.488878 4.539805 5.745834 4.797322 2.185601 8 N 2.551585 5.223644 7.403765 2.809683 4.514982 9 N 9.329648 12.576997 13.252699 9.030320 10.427710 10 C 7.350841 5.169962 5.811387 4.230302 2.075077 11 C 6.306601 3.318796 5.600062 4.118770 1.344191 12 C 3.965620 2.910616 5.887940 2.415635 1.440378 13 C 3.993351 2.859262 4.867123 1.402851 2.493024 14 C 2.843007 3.063977 5.790599 2.436244 3.824204 15 C 3.753800 3.991427 5.469357 2.902186 5.033091 16 C 1.732903 4.200377 7.107854 2.962344 4.296549 17 C 1.712921 6.230954 9.481425 5.005262 5.942883 18 C 2.538948 6.268491 8.773738 4.115046 5.456176 19 C 8.173505 11.465307 12.342627 8.000897 9.421268 20 C 3.976221 7.543754 9.507663 4.791883 6.230381 21 C 4.690739 8.615577 10.867719 6.118975 7.231735 22 C 6.061743 9.834924 11.684896 6.998918 8.170376 23 C 6.750404 10.111257 11.286029 6.791767 8.238108 24 C 6.282662 9.220167 9.983608 5.626069 7.374917 25 C 4.970310 7.909991 9.023292 4.493870 6.325320 26 C 5.199204 2.365593 3.614185 2.346011 2.877620 27 C 6.351654 3.615239 2.342758 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606811 29 C 7.731747 3.612035 2.345549 4.925012 4.941819 30 C 6.820812 2.344404 3.601030 4.776970 4.388184 31 C 5.519005 1.357241 4.053578 3.666246 3.354638 32 H 8.264871 6.219500 6.217040 4.910571 3.113062 33 H 6.230778 2.672157 5.813074 4.650966 2.126861 34 H 4.165290 4.757585 5.715418 0.970864 3.415614 35 H 2.839518 2.353312 6.087182 3.347200 4.019380 36 H 2.444971 7.120236 10.554791 6.062922 6.844356 37 H 4.413351 8.617846 11.381184 6.625755 7.456122 38 H 6.757349 10.686940 12.732228 8.021266 9.016790 39 H 7.105367 9.668374 9.839004 5.800377 7.710038 40 H 4.910258 7.307769 8.011667 3.629828 5.812872 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901730 43 H 7.252856 2.556210 4.497958 5.741225 5.043747 44 H 3.699594 2.319881 6.397017 3.345311 2.052568 45 H 3.617275 3.891601 6.706824 2.576925 2.053897 46 H 4.227873 4.804233 5.416295 2.555832 5.204303 47 H 3.541582 4.577813 6.406885 3.897638 5.934004 48 H 4.647255 3.726997 4.682565 3.260513 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260544 0.000000 8 N 4.829475 6.676389 0.000000 9 N 9.783036 11.997324 7.608335 0.000000 10 C 1.318605 1.356241 6.131519 10.833408 0.000000 11 C 2.202429 1.316532 5.757195 11.721570 2.080961 12 C 2.436013 3.585712 3.288429 9.918943 3.463417 13 C 3.210063 4.413991 2.959540 9.974463 4.227989 14 C 4.647663 5.820191 2.465137 10.012344 5.717899 15 C 5.698782 6.886926 3.135374 10.288299 6.730759 16 C 4.958175 6.459730 1.300751 8.866553 6.177225 17 C 6.433826 8.090409 2.300817 7.744260 7.690912 18 C 5.710563 7.604177 1.376173 6.844783 7.016958 19 C 8.855314 11.078868 6.466604 1.158954 9.960699 20 C 6.186067 8.270711 2.455428 5.378698 7.481505 21 C 7.164331 9.210716 3.726571 4.819529 8.416997 22 C 7.911228 10.037628 4.865500 3.500822 9.117617 23 C 7.799645 10.017820 5.071411 2.586639 8.976880 24 C 6.909434 9.159915 4.230100 3.503390 8.103383 25 C 6.047790 8.252170 2.851322 4.822608 7.314013 26 C 3.657743 4.167874 4.416633 11.330328 4.285454 27 C 4.038092 4.526794 5.178832 11.552571 4.491589 28 C 5.010345 4.954128 6.520976 12.879340 5.160711 29 C 5.603924 5.081527 7.184860 13.934204 5.624047 30 C 5.332527 4.753859 6.661157 13.758780 5.454136 31 C 4.410853 4.285665 5.338139 12.518361 4.806613 32 H 2.093596 2.144069 6.857744 10.847329 1.077169 33 H 3.225082 2.145468 6.092308 12.480955 3.138945 34 H 3.454154 5.367754 1.993142 8.157962 4.693508 35 H 5.072977 5.879989 3.315347 10.917315 6.017467 36 H 7.319828 8.950320 3.339854 7.701899 8.556276 37 H 7.536377 9.447037 4.069753 5.620791 8.769156 38 H 8.765090 10.843044 5.823333 3.479608 9.937980 39 H 7.111912 9.369862 4.865106 3.484918 8.239614 40 H 5.537875 7.720529 2.495075 5.635459 6.796531 41 H 3.975164 4.881317 4.934007 10.780682 4.541428 42 H 6.516881 5.768600 8.253556 14.943451 6.392971 43 H 6.087967 5.234858 7.413552 14.645067 6.117988 44 H 3.279278 3.905401 3.766907 10.645119 4.105478 45 H 2.600899 4.193049 2.688222 8.939089 3.801600 46 H 5.621116 7.058349 2.928416 9.534937 6.702697 47 H 6.657406 7.844356 3.442933 10.479386 7.722572 48 H 5.897771 6.796856 4.135515 11.231562 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507058 0.000000 13 C 3.429403 1.547585 0.000000 14 C 4.697743 2.530032 1.560957 0.000000 15 C 5.862132 3.896597 2.549210 1.529013 0.000000 16 C 5.368081 2.891589 2.505241 1.499285 2.477732 17 C 7.059143 4.642806 4.775066 3.904006 4.685374 18 C 6.701567 4.261746 4.243116 3.657463 4.328556 19 C 10.729672 8.843147 8.893760 8.885359 9.193353 20 C 7.539967 5.241852 5.256237 4.914148 5.440377 21 C 8.506230 6.291182 6.504397 6.129361 6.731584 22 C 9.462991 7.367312 7.566649 7.320511 7.834368 23 C 9.560937 7.552863 7.595342 7.511085 7.870375 24 C 8.713076 6.706184 6.560974 6.562510 6.804663 25 C 7.668929 5.507076 5.307321 5.204434 5.503994 26 C 3.275493 2.526999 1.516899 2.515761 3.005636 27 C 3.988714 3.631445 2.524608 3.556886 3.573080 28 C 4.572010 4.768036 3.792937 4.697692 4.577418 29 C 4.599150 5.104595 4.333169 5.071152 5.083537 30 C 3.985558 4.385384 3.832051 4.404261 4.703204 31 C 3.273607 3.084382 2.547410 3.131200 3.707738 32 H 3.120548 4.448941 5.126397 6.639662 7.570830 33 H 1.077347 2.826904 3.682259 4.707018 5.885209 34 H 4.664429 2.621648 1.920091 2.500078 3.033644 35 H 4.646698 2.757426 2.158268 1.090012 2.154976 36 H 7.928152 5.584974 5.825532 4.937372 5.690487 37 H 8.663879 6.452942 6.799747 6.301016 7.018450 38 H 10.278320 8.231719 8.528906 8.252385 8.813459 39 H 9.030843 7.163056 6.898093 7.032292 7.137682 40 H 7.144283 5.017053 4.583725 4.572028 4.725213 41 H 4.483905 3.885449 2.719273 3.784179 3.663079 42 H 5.422491 6.151549 5.412470 6.114835 6.040432 43 H 4.452456 5.044188 4.676144 5.091803 5.453728 44 H 2.650111 1.086790 2.180973 2.666812 4.136518 45 H 3.277787 1.087552 2.157062 2.841495 4.207091 46 H 6.166505 4.169161 2.767312 2.156224 1.088145 47 H 6.754910 4.688517 3.499409 2.165259 1.088569 48 H 5.812572 4.236032 2.803505 2.164824 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367183 0.000000 19 C 7.717000 6.598900 5.685832 0.000000 20 C 3.586121 2.530728 1.466170 4.219747 0.000000 21 C 4.712546 3.018469 2.496352 3.709270 1.398292 22 C 5.963303 4.394559 3.763941 2.447041 2.416782 23 C 6.305993 5.195786 4.258153 1.427686 2.792062 24 C 5.520995 4.935155 3.752753 2.447905 2.416838 25 C 4.140483 3.757791 2.478376 3.711029 1.397696 26 C 3.835236 6.192374 5.727607 10.276220 6.743217 27 C 4.831429 7.193720 6.540889 10.560148 7.378070 28 C 6.074135 8.471121 7.884684 11.904877 8.754093 29 C 6.521385 8.909121 8.511748 12.921324 9.526840 30 C 5.825329 8.127922 7.909867 12.698405 9.050875 31 C 4.495994 6.775060 6.558799 11.439567 7.717102 32 H 7.044165 8.467639 7.696363 10.057657 7.993664 33 H 5.482357 7.202592 7.028119 11.452179 8.018997 34 H 2.496701 4.242054 3.231401 7.103543 3.825669 35 H 2.116862 4.256750 4.325282 9.776739 5.690560 36 H 3.480043 1.076064 2.205936 6.596147 2.931923 37 H 4.821526 2.724503 2.720693 4.572131 2.154554 38 H 6.850710 5.055127 4.635665 2.665218 3.396874 39 H 6.158584 5.872342 4.619220 2.667326 3.396753 40 H 3.755214 4.025691 2.674449 4.583196 2.142991 41 H 4.854064 7.113355 6.283598 9.830542 6.939755 42 H 7.578838 9.968886 9.583964 13.944747 10.595663 43 H 6.468628 8.673087 8.597223 13.567630 9.808976 44 H 3.048886 4.665089 4.601939 9.545443 5.747014 45 H 2.623880 3.921956 3.447460 7.860579 4.309529 46 H 2.745580 4.788904 4.146486 8.476572 5.019924 47 H 2.700008 4.528857 4.396405 9.376461 5.559557 48 H 3.427347 5.715003 5.377458 10.154008 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781079 2.419641 1.397061 0.000000 25 C 2.408073 2.781678 2.404980 1.382448 0.000000 26 C 8.012754 9.055324 9.014341 7.910082 6.698314 27 C 8.711408 9.628081 9.391616 8.171451 7.077129 28 C 10.088292 11.009961 10.756330 9.517870 8.443375 29 C 10.818242 11.836979 11.712193 10.533810 9.381866 30 C 10.271368 11.383810 11.419649 10.339563 9.106196 31 C 8.914002 10.045498 10.136032 9.105290 7.844636 32 H 8.885781 9.449475 9.195016 8.331490 7.694881 33 H 8.971330 10.023905 10.224401 9.401974 8.275210 34 H 5.160333 6.037521 5.860442 4.727921 3.549587 35 H 6.797824 8.060854 8.379134 7.515109 6.143221 36 H 2.914585 4.237211 5.264646 5.281276 4.286539 37 H 1.080912 2.127247 3.379594 3.861819 3.392032 38 H 2.141186 1.080233 2.150207 3.397219 3.861881 39 H 3.861365 3.397561 2.149286 1.080301 2.142007 40 H 3.384858 3.861399 3.385378 2.138019 1.079760 41 H 8.296106 9.100718 8.731262 7.454528 6.457873 42 H 11.893280 12.903472 12.753144 11.555308 10.422644 43 H 10.977747 12.140518 12.261848 11.232160 9.968884 44 H 6.694105 7.868436 8.214040 7.466105 6.219134 45 H 5.285834 6.338261 6.570765 5.815863 4.650939 46 H 6.373853 7.347613 7.216191 6.057989 4.837731 47 H 6.757802 7.899587 8.039803 7.069627 5.768702 48 H 7.786303 8.873263 8.855649 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.398598 1.382574 0.000000 29 C 2.816298 2.424624 1.382358 0.000000 30 C 2.437229 2.783466 2.377500 1.387785 0.000000 31 C 1.389715 2.373251 2.711730 2.385322 1.380161 32 H 5.174615 5.174314 5.768811 6.330403 6.324683 33 H 3.350758 4.241785 4.665121 4.385996 3.517377 34 H 3.182782 3.590575 4.972495 5.854399 5.615797 35 H 2.706200 3.936683 4.874414 4.944205 4.032100 36 H 7.235576 8.262395 9.532875 9.935542 9.105917 37 H 8.310892 9.147144 10.505836 11.119985 10.450198 38 H 10.030558 10.650310 12.032877 12.827318 12.325706 39 H 8.136522 8.216136 9.515033 10.625677 10.571231 40 H 5.880882 6.139386 7.486972 8.480761 8.301558 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372072 2.159633 1.079897 44 H 2.889588 4.185988 5.164012 5.224167 4.252793 45 H 3.444674 4.433481 5.669939 6.125340 5.452812 46 H 3.359575 3.615954 4.721693 5.487577 5.324606 47 H 3.997810 4.616204 5.527939 5.915383 5.449043 48 H 2.664454 3.042318 3.799661 4.217376 3.951517 31 32 33 34 35 31 C 0.000000 32 H 5.771041 0.000000 33 H 2.903762 4.150578 0.000000 34 H 4.417716 5.335169 5.210203 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756706 9.312469 8.044083 5.277440 5.197339 37 H 9.075132 9.309731 9.028919 5.700636 6.818889 38 H 10.973144 10.250746 10.820422 7.063395 8.932377 39 H 9.408864 8.363018 9.784436 4.992169 8.045147 40 H 7.096891 7.194389 7.758638 2.738010 5.590538 41 H 3.357738 5.078003 4.935938 3.150640 4.414765 42 H 3.376615 7.020057 5.159075 6.903257 5.942121 43 H 2.128750 7.008722 3.760247 6.533407 4.522528 44 H 2.962872 5.150192 2.558227 3.528477 2.456104 45 H 4.131930 4.666076 3.717795 2.380893 3.252352 46 H 4.351820 7.433071 6.367177 2.574652 3.053682 47 H 4.501208 8.585470 6.689745 3.864960 2.512793 48 H 3.200031 7.614888 5.754176 3.670505 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.278124 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294773 4.942075 4.287950 0.000000 40 H 4.757089 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843665 10.146940 7.394915 5.468670 42 H 10.990614 12.198369 13.898491 11.608736 9.502252 43 H 9.597975 11.071190 13.048279 11.517987 9.210540 44 H 5.527583 6.687939 8.667952 8.014737 5.811966 45 H 4.821154 5.458613 7.180049 6.351156 4.310410 46 H 5.805925 6.817180 8.371374 6.278906 3.955875 47 H 5.431209 6.953973 8.829578 7.477536 5.104142 48 H 6.719112 8.079167 9.864368 7.988262 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519420 0.000000 44 H 4.644309 6.233623 4.705344 0.000000 45 H 4.475071 7.182250 6.118874 1.768489 0.000000 46 H 3.380071 6.439974 6.187656 4.649091 4.322115 47 H 4.729279 6.819616 6.074927 4.773343 4.901184 48 H 3.322472 5.107266 4.707028 4.427717 4.772077 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767830 1.767713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392641 0.0703517 0.0656629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31613 -24.91826 -24.90034 -19.32115 -14.56870 Alpha occ. eigenvalues -- -14.50834 -14.50018 -14.48495 -14.46798 -10.40614 Alpha occ. eigenvalues -- -10.40078 -10.40059 -10.39835 -10.37186 -10.37141 Alpha occ. eigenvalues -- -10.36227 -10.36190 -10.36096 -10.35413 -10.35024 Alpha occ. eigenvalues -- -10.34897 -10.34712 -10.34183 -10.34136 -10.34015 Alpha occ. eigenvalues -- -10.33577 -10.33344 -10.33188 -10.33033 -10.32568 Alpha occ. eigenvalues -- -10.30913 -8.10379 -6.04050 -6.03703 -6.03444 Alpha occ. eigenvalues -- -1.27509 -1.26213 -1.11212 -1.07461 -1.02250 Alpha occ. eigenvalues -- -0.94089 -0.93382 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0.000000 0.000000 34 H -0.000000 0.000057 0.004046 0.000209 -0.000063 -0.000030 35 H 0.000006 0.001702 0.000054 0.005076 -0.003361 -0.003427 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 0.000091 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000118 0.000004 0.000001 42 H -0.005623 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.549892 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.556280 -0.021435 -0.000017 -0.000008 -0.000009 45 H -0.000000 -0.021435 0.545031 -0.000011 0.000001 -0.000001 46 H 0.000000 -0.000017 -0.000011 0.558186 -0.026950 -0.025606 47 H -0.000000 -0.000008 0.000001 -0.026950 0.573261 -0.026425 48 H -0.000001 -0.000009 -0.000001 -0.025606 -0.026425 0.561291 Mulliken charges: 1 1 S 0.315736 2 F -0.311687 3 F -0.303861 4 O -0.574373 5 N -0.298403 6 N -0.276048 7 N -0.496975 8 N -0.515393 9 N -0.493249 10 C 0.207979 11 C 0.285510 12 C -0.049728 13 C 0.220454 14 C -0.143843 15 C -0.317840 16 C 0.062696 17 C -0.363773 18 C 0.263477 19 C 0.252347 20 C 0.069174 21 C -0.128113 22 C -0.089373 23 C 0.051872 24 C -0.083987 25 C -0.118757 26 C -0.013633 27 C -0.149457 28 C 0.349455 29 C -0.151147 30 C -0.148051 31 C 0.310875 32 H 0.134571 33 H 0.151189 34 H 0.340552 35 H 0.140205 36 H 0.174398 37 H 0.124808 38 H 0.143360 39 H 0.144856 40 H 0.140543 41 H 0.157564 42 H 0.140861 43 H 0.141640 44 H 0.148100 45 H 0.157273 46 H 0.136949 47 H 0.127433 48 H 0.133813 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315736 2 F -0.311687 3 F -0.303861 4 O -0.233821 5 N -0.298403 6 N -0.276048 7 N -0.496975 8 N -0.515393 9 N -0.493249 10 C 0.342550 11 C 0.436700 12 C 0.255645 13 C 0.220454 14 C -0.003638 15 C 0.080356 16 C 0.062696 17 C -0.189375 18 C 0.263477 19 C 0.252347 20 C 0.069174 21 C -0.003304 22 C 0.053987 23 C 0.051872 24 C 0.060869 25 C 0.021786 26 C -0.013633 27 C 0.008107 28 C 0.349455 29 C -0.010287 30 C -0.006411 31 C 0.310875 Electronic spatial extent (au): = 100070.2944 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4062 Y= 0.2935 Z= -1.9072 Tot= 9.6021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.8386 YY= -202.6192 ZZ= -216.5669 XY= -76.1825 XZ= -72.4945 YZ= 3.6417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1696 YY= 1.3890 ZZ= -12.5587 XY= -76.1825 XZ= -72.4945 YZ= 3.6417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -249.8532 YYY= -5218.0009 ZZZ= -3701.1658 XYY= -802.6909 XXY= -1597.8613 XXZ= -1153.9775 XZZ= -830.9948 YZZ= -1428.8792 YYZ= -1098.9239 XYZ= -443.8944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3554.3268 YYYY= -96173.8871 ZZZZ= -56324.0047 XXXY= -1744.8479 XXXZ= -2268.7089 YYYX= -9587.2541 YYYZ= -25939.6336 ZZZX= -10407.6291 ZZZY= -22307.7527 XXYY= -15227.7489 XXZZ= -10207.5649 YYZZ= -20550.2883 XXYZ= -8000.9465 YYXZ= -3966.7167 ZZXY= -4408.0398 N-N= 3.133828072328D+03 E-N=-1.047121134142D+04 KE= 1.783969135653D+03 WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Feb 20 03:40:44 2024. Job cpu time: 2 days 7 hours 54 minutes 37.6 seconds. Elapsed time: 0 days 14 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1